CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-310.239259
Energy at 298.15K	-310.254831
HF Energy	-310.239259
Nuclear repulsion energy	312.844441

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3021	34.87
2	A₁	3092	2968	29.06
3	A₁	3064	2941	13.32
4	A₁	2995	2875	67.63
5	A₁	1594	1530	1.64
6	A₁	1567	1504	10.74
7	A₁	1554	1491	4.09
8	A₁	1475	1416	0.85
9	A₁	1454	1396	6.08
10	A₁	1370	1315	0.08
11	A₁	1188	1140	0.03
12	A₁	1065	1022	0.87
13	A₁	978	939	9.43
14	A₁	941	904	16.12
15	A₁	430	413	0.60
16	A₁	320	308	0.08
17	A₁	101	97	0.25
18	A₂	3150	3024	0.00
19	A₂	3121	2996	0.00
20	A₂	3021	2900	0.00
21	A₂	1565	1503	0.00
22	A₂	1357	1303	0.00
23	A₂	1294	1242	0.00
24	A₂	1188	1141	0.00
25	A₂	936	899	0.00
26	A₂	799	767	0.00
27	A₂	242	232	0.00
28	A₂	142	136	0.00
29	A₂	81	78	0.00
30	B₁	3150	3024	89.04
31	B₁	3121	2996	2.77
32	B₁	3021	2900	100.05
33	B₁	1565	1503	23.13
34	B₁	1358	1303	0.03
35	B₁	1296	1244	1.59
36	B₁	1214	1166	2.33
37	B₁	950	912	4.42
38	B₁	799	767	9.66
39	B₁	241	231	0.13
40	B₁	160	154	7.05
41	B₁	52	50	0.47
42	B₂	3147	3020	15.81
43	B₂	3092	2968	3.84
44	B₂	3064	2941	30.19
45	B₂	2986	2866	10.90
46	B₂	1577	1514	12.82
47	B₂	1566	1503	0.92
48	B₂	1552	1490	3.15
49	B₂	1462	1403	21.31
50	B₂	1407	1350	31.07
51	B₂	1353	1298	9.31
52	B₂	1152	1105	23.81
53	B₂	1140	1094	170.67
54	B₂	1057	1014	0.05
55	B₂	915	879	5.54
56	B₂	509	489	8.41
57	B₂	247	237	1.75

Unscaled Zero Point Vibrational Energy (zpe) 43190.9 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 41458.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G*

A	B	C
0.44541	0.02632	0.02557

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.383
C2	0.000	1.203	-0.422
C3	0.000	-1.203	-0.422
C4	0.000	2.383	0.541
C5	0.000	-2.383	0.541
C6	0.000	3.719	-0.211
C7	0.000	-3.719	-0.211
H8	0.890	1.242	-1.072
H9	-0.890	1.242	-1.072
H10	-0.890	-1.242	-1.072
H11	0.890	-1.242	-1.072
H12	0.884	2.300	1.184
H13	-0.884	2.300	1.184
H14	-0.884	-2.300	1.184
H15	0.884	-2.300	1.184
H16	0.000	4.562	0.488
H17	-0.888	3.806	-0.848
H18	0.888	3.806	-0.848
H19	0.000	-4.562	0.488
H20	0.888	-3.806	-0.848
H21	-0.888	-3.806	-0.848

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4469	1.4469	2.3884	2.3884	3.7660	3.7660	2.1101	2.1101	2.1101	2.1101	2.5904	2.5904	2.5904	2.5904	4.5637	4.0980	4.0980	4.5637	4.0980	4.0980
C2	1.4469		2.4055	1.5232	3.7129	2.5251	4.9263	1.1033	1.1033	2.6822	2.6822	2.1356	2.1356	3.9527	3.9527	3.4806	2.7839	2.7839	5.8365	5.1052	5.1052
C3	1.4469	2.4055		3.7129	1.5232	4.9263	2.5251	2.6822	2.6822	1.1033	1.1033	3.9527	3.9527	2.1356	2.1356	5.8365	5.1052	5.1052	3.4806	2.7839	2.7839
C4	2.3884	1.5232	3.7129		4.7664	1.5328	6.1483	2.1671	2.1671	4.0668	4.0668	1.0959	1.0959	4.8085	4.8085	2.1799	2.1783	2.1783	6.9458	6.4055	6.4055
C5	2.3884	3.7129	1.5232	4.7664		6.1483	1.5328	4.0668	4.0668	2.1671	2.1671	4.8085	4.8085	1.0959	1.0959	6.9458	6.4055	6.4055	2.1799	2.1783	2.1783
C6	3.7660	2.5251	4.9263	1.5328	6.1483		7.4380	2.7692	2.7692	5.1137	5.1137	2.1771	2.1771	6.2408	6.2408	1.0950	1.0968	1.0968	8.3108	7.6045	7.6045
C7	3.7660	4.9263	2.5251	6.1483	1.5328	7.4380		5.1137	5.1137	2.7692	2.7692	6.2408	6.2408	2.1771	2.1771	8.3108	7.6045	7.6045	1.0950	1.0968	1.0968
H8	2.1101	1.1033	2.6822	2.1671	4.0668	2.7692	5.1137		1.7808	3.0570	2.4847	2.4910	3.0582	4.5585	4.1991	3.7747	3.1285	2.5738	6.0763	5.0538	5.3575
H9	2.1101	1.1033	2.6822	2.1671	4.0668	2.7692	5.1137	1.7808		2.4847	3.0570	3.0582	2.4910	4.1991	4.5585	3.7747	2.5738	3.1285	6.0763	5.3575	5.0538
H10	2.1101	2.6822	1.1033	4.0668	2.1671	5.1137	2.7692	3.0570	2.4847		1.7808	4.5585	4.1991	2.4910	3.0582	6.0763	5.0538	5.3575	3.7747	3.1285	2.5738
H11	2.1101	2.6822	1.1033	4.0668	2.1671	5.1137	2.7692	2.4847	3.0570	1.7808		4.1991	4.5585	3.0582	2.4910	6.0763	5.3575	5.0538	3.7747	2.5738	3.1285
H12	2.5904	2.1356	3.9527	1.0959	4.8085	2.1771	6.2408	2.4910	3.0582	4.5585	4.1991		1.7677	4.9271	4.5991	2.5271	3.0885	2.5298	6.9536	6.4352	6.6747
H13	2.5904	2.1356	3.9527	1.0959	4.8085	2.1771	6.2408	3.0582	2.4910	4.1991	4.5585	1.7677		4.5991	4.9271	2.5271	2.5298	3.0885	6.9536	6.6747	6.4352
H14	2.5904	3.9527	2.1356	4.8085	1.0959	6.2408	2.1771	4.5585	4.1991	2.4910	3.0582	4.9271	4.5991		1.7677	6.9536	6.4352	6.6747	2.5271	3.0885	2.5298
H15	2.5904	3.9527	2.1356	4.8085	1.0959	6.2408	2.1771	4.1991	4.5585	3.0582	2.4910	4.5991	4.9271	1.7677		6.9536	6.6747	6.4352	2.5271	2.5298	3.0885
H16	4.5637	3.4806	5.8365	2.1799	6.9458	1.0950	8.3108	3.7747	3.7747	6.0763	6.0763	2.5271	2.5271	6.9536	6.9536		1.7735	1.7735	9.1249	8.5213	8.5213
H17	4.0980	2.7839	5.1052	2.1783	6.4055	1.0968	7.6045	3.1285	2.5738	5.0538	5.3575	3.0885	2.5298	6.4352	6.6747	1.7735		1.7760	8.5213	7.8173	7.6129
H18	4.0980	2.7839	5.1052	2.1783	6.4055	1.0968	7.6045	2.5738	3.1285	5.3575	5.0538	2.5298	3.0885	6.6747	6.4352	1.7735	1.7760		8.5213	7.6129	7.8173
H19	4.5637	5.8365	3.4806	6.9458	2.1799	8.3108	1.0950	6.0763	6.0763	3.7747	3.7747	6.9536	6.9536	2.5271	2.5271	9.1249	8.5213	8.5213		1.7735	1.7735
H20	4.0980	5.1052	2.7839	6.4055	2.1783	7.6045	1.0968	5.0538	5.3575	3.1285	2.5738	6.4352	6.6747	3.0885	2.5298	8.5213	7.8173	7.6129	1.7735		1.7760
H21	4.0980	5.1052	2.7839	6.4055	2.1783	7.6045	1.0968	5.3575	5.0538	2.5738	3.1285	6.6747	6.4352	2.5298	3.0885	8.5213	7.6129	7.8173	1.7735	1.7760

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	107.030	O1	C2	H8	110.946
O1	C2	H9	110.946	O1	C3	C5	107.030
O1	C3	H10	110.946	O1	C3	H11	110.946
C2	O1	C3	112.456	C2	C4	C6	111.434
C2	C4	H12	108.142	C2	C4	H13	108.142
C3	C5	C7	111.434	C3	C5	H14	108.142
C3	C5	H15	108.142	C4	C2	H8	110.164
C4	C2	H9	110.164	C4	C6	H16	111.008
C4	C6	H17	110.773	C4	C6	H18	110.773
C5	C3	H10	110.164	C5	C3	H11	110.164
C5	C7	H19	111.008	C5	C7	H20	110.773
C5	C7	H21	110.773	C6	C4	H12	110.734
C6	C4	H13	110.734	C7	C5	H14	110.734
C7	C5	H15	110.734	H8	C2	H9	107.613
H10	C3	H11	107.613	H12	C4	H13	107.513
H14	C5	H15	107.513	H16	C6	H17	108.025
H16	C6	H18	108.025	H17	C6	H18	108.119
H19	C7	H20	108.025	H19	C7	H21	108.025
H20	C7	H21	108.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.504
2	C	-0.131
3	C	-0.131
4	C	-0.467
5	C	-0.467
6	C	-0.634
7	C	-0.634
8	H	0.191
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.231
13	H	0.231
14	H	0.231
15	H	0.231
16	H	0.220
17	H	0.211
18	H	0.211
19	H	0.220
20	H	0.211
21	H	0.211

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.164	1.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.822	0.000	0.000
y	0.000	-42.859	0.000
z	0.000	0.000	-46.584

Traceless
	x	y	z
x	-1.101	0.000	0.000
y	0.000	3.344	0.000
z	0.000	0.000	-2.243

Polar
3z²-r²	-4.487
x²-y²	-2.963
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.510	0.000	0.000
y	0.000	12.269	0.000
z	0.000	0.000	8.701

<r²> (average value of r²) Å²

<r²>	436.915
(<r²>)^1/2	20.903

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-310.242175
Energy at 298.15K	-310.258113
HF Energy	-310.242175
Nuclear repulsion energy	326.012806

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3049	2.48
2	A	3146	3020	53.70
3	A	3125	2999	0.40
4	A	3084	2960	2.36
5	A	3071	2948	3.84
6	A	3037	2916	2.12
7	A	3005	2884	76.44
8	A	1589	1525	4.90
9	A	1578	1514	8.12
10	A	1557	1494	9.95
11	A	1534	1473	1.64
12	A	1470	1411	5.95
13	A	1438	1381	7.58
14	A	1411	1355	0.00
15	A	1350	1296	1.05
16	A	1286	1234	0.00
17	A	1195	1147	1.63
18	A	1153	1107	8.23
19	A	1083	1040	3.65
20	A	970	931	1.94
21	A	940	903	11.70
22	A	912	876	0.97
23	A	770	739	0.75
24	A	486	467	0.43
25	A	354	339	0.84
26	A	280	269	1.24
27	A	176	169	0.11
28	A	128	123	0.00
29	A	57	55	0.00
30	B	3176	3049	28.30
31	B	3146	3020	20.86
32	B	3124	2999	20.64
33	B	3084	2960	54.56
34	B	3071	2948	42.29
35	B	3037	2915	87.55
36	B	2996	2876	8.12
37	B	1577	1513	8.66
38	B	1570	1507	7.02
39	B	1556	1493	9.69
40	B	1534	1472	11.36
41	B	1447	1389	28.24
42	B	1411	1354	0.86
43	B	1394	1338	40.63
44	B	1338	1284	0.06
45	B	1286	1234	3.93
46	B	1199	1151	2.98
47	B	1159	1112	43.26
48	B	1117	1072	107.33
49	B	1042	1000	53.41
50	B	972	933	0.62
51	B	895	859	1.17
52	B	812	780	10.84
53	B	504	483	1.33
54	B	331	318	1.89
55	B	251	241	6.72
56	B	189	182	5.05
57	B	72	69	1.90

Unscaled Zero Point Vibrational Energy (zpe) 43323.5 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 41586.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G*

A	B	C
0.17155	0.03862	0.03686

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.115
C2	0.059	1.207	0.917
C3	-0.059	-1.207	0.917
C4	0.000	2.375	-0.062
C5	0.000	-2.375	-0.062
C6	-1.298	2.326	-0.876
C7	1.298	-2.326	-0.876
H8	-0.797	1.253	1.611
H9	0.985	1.232	1.513
H10	0.797	-1.253	1.611
H11	-0.985	-1.232	1.513
H12	0.863	2.297	-0.733
H13	0.083	3.317	0.494
H14	-0.863	-2.297	-0.733
H15	-0.083	-3.317	0.494
H16	-1.312	3.093	-1.658
H17	-1.381	1.337	-1.334
H18	-2.167	2.481	-0.224
H19	1.312	-3.093	-1.658
H20	1.381	-1.337	-1.334
H21	2.167	-2.481	-0.224

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4497	1.4497	2.3811	2.3811	2.8423	2.8423	2.1074	2.1070	2.1074	2.1070	2.5964	3.3391	2.5964	3.3391	3.7984	2.4075	3.3112	3.7984	2.4075	3.3112
C2	1.4497		2.4160	1.5249	3.7129	2.5118	4.1509	1.1028	1.1016	2.6600	2.7181	2.1351	2.1520	3.9808	4.5451	3.4731	2.6753	2.8066	5.1654	3.6449	4.3979
C3	1.4497	2.4160		3.7129	1.5249	4.1509	2.5118	2.6600	2.7181	1.1028	1.1016	3.9808	4.5451	2.1351	2.1520	5.1654	3.6449	4.3979	3.4731	2.6753	2.8066
C4	2.3811	1.5249	3.7129		4.7490	1.5334	4.9439	2.1659	2.1808	4.0731	4.0563	1.0964	1.0969	4.7977	5.7187	2.1870	2.1456	2.1755	5.8443	4.1594	5.3192
C5	2.3811	3.7129	1.5249	4.7490		4.9439	1.5334	4.0731	4.0563	2.1659	2.1808	4.7977	5.7187	1.0964	1.0969	5.8443	4.1594	5.3192	2.1870	2.1456	2.1755
C6	2.8423	2.5118	4.1509	1.5334	4.9439		5.3274	2.7544	3.4810	4.8356	4.2967	2.1667	2.1831	4.6454	5.9323	1.0950	1.0931	1.0971	6.0648	4.5612	5.9612
C7	2.8423	4.1509	2.5118	4.9439	1.5334	5.3274		4.8356	4.2967	2.7544	3.4810	4.6454	5.9323	2.1667	2.1831	6.0648	4.5612	5.9612	1.0950	1.0931	1.0971
H8	2.1074	1.1028	2.6600	2.1659	4.0731	2.7544	4.8356		1.7847	2.9699	2.4933	3.0564	2.5060	4.2542	4.7578	3.7858	3.0034	2.5979	5.8320	4.4860	5.1078
H9	2.1070	1.1016	2.7181	2.1808	4.0563	3.4810	4.2967	1.7847		2.4933	3.1534	2.4889	2.4898	4.5727	4.7814	4.3347	3.7033	3.8090	5.3720	3.8550	4.2655
H10	2.1074	2.6600	1.1028	4.0731	2.1659	4.8356	2.7544	2.9699	2.4933		1.7847	4.2542	4.7578	3.0564	2.5060	5.8320	4.4860	5.1078	3.7858	3.0034	2.5979
H11	2.1070	2.7181	1.1016	4.0563	2.1808	4.2967	3.4810	2.4933	3.1534	1.7847		4.5727	4.7814	2.4889	2.4898	5.3720	3.8550	4.2655	4.3347	3.7033	3.8090
H12	2.5964	2.1351	3.9808	1.0964	4.7977	2.1667	4.6454	3.0564	2.4889	4.2542	4.5727		1.7763	4.9076	5.8234	2.4937	2.5142	3.0782	5.4865	3.7193	4.9782
H13	3.3391	2.1520	4.5451	1.0969	5.7187	2.1831	5.9323	2.5060	2.4898	4.7578	4.7814	1.7763		5.8234	6.6352	2.5737	3.0667	2.5048	6.8715	5.1655	6.2022
H14	2.5964	3.9808	2.1351	4.7977	1.0964	4.6454	2.1667	4.2542	4.5727	3.0564	2.4889	4.9076	5.8234		1.7763	5.4865	3.7193	4.9782	2.4937	2.5142	3.0782
H15	3.3391	4.5451	2.1520	5.7187	1.0969	5.9323	2.1831	4.7578	4.7814	2.5060	2.4898	5.8234	6.6352	1.7763		6.8715	5.1655	6.2022	2.5737	3.0667	2.5048
H16	3.7984	3.4731	5.1654	2.1870	5.8443	1.0950	6.0648	3.7858	4.3347	5.8320	5.3720	2.4937	2.5737	5.4865	6.8715		1.7867	1.7782	6.7184	5.1937	6.7243
H17	2.4075	2.6753	3.6449	2.1456	4.1594	1.0931	4.5612	3.0034	3.7033	4.4860	3.8550	2.5142	3.0667	3.7193	5.1655	1.7867		1.7773	5.1937	3.8442	5.3286
H18	3.3112	2.8066	4.3979	2.1755	5.3192	1.0971	5.9612	2.5979	3.8090	5.1078	4.2655	3.0782	2.5048	4.9782	6.2022	1.7782	1.7773		6.7243	5.3286	6.5875
H19	3.7984	5.1654	3.4731	5.8443	2.1870	6.0648	1.0950	5.8320	5.3720	3.7858	4.3347	5.4865	6.8715	2.4937	2.5737	6.7184	5.1937	6.7243		1.7867	1.7782
H20	2.4075	3.6449	2.6753	4.1594	2.1456	4.5612	1.0931	4.4860	3.8550	3.0034	3.7033	3.7193	5.1655	2.5142	3.0667	5.1937	3.8442	5.3286	1.7867		1.7773
H21	3.3112	4.3979	2.8066	5.3192	2.1755	5.9612	1.0971	5.1078	4.2655	2.5979	3.8090	4.9782	6.2022	3.0782	2.5048	6.7243	5.3286	6.5875	1.7782	1.7773

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	106.326	O1	C2	H8	110.568
O1	C2	H9	110.612	O1	C3	C5	106.326
O1	C3	H10	110.568	O1	C3	H11	110.612
C2	O1	C3	112.876	C2	C4	C6	110.429
C2	C4	H12	107.966	C2	C4	H13	109.244
C3	C5	C7	110.429	C3	C5	H14	107.966
C3	C5	H15	109.244	C4	C2	H8	109.994
C4	C2	H9	111.243	C4	C6	H16	111.532
C4	C6	H17	108.381	C4	C6	H18	110.495
C5	C3	H10	109.994	C5	C3	H11	111.243
C5	C7	H19	111.532	C5	C7	H20	108.381
C5	C7	H21	110.495	C6	C4	H12	109.843
C6	C4	H13	111.106	C7	C5	H14	109.843
C7	C5	H15	111.106	H8	C2	H9	108.115
H10	C3	H11	108.115	H12	C4	H13	108.169
H14	C5	H15	108.169	H16	C6	H17	109.478
H16	C6	H18	108.427	H17	C6	H18	108.478
H19	C7	H20	109.478	H19	C7	H21	108.427
H20	C7	H21	108.478

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.493
2	C	-0.140
3	C	-0.140
4	C	-0.470
5	C	-0.470
6	C	-0.621
7	C	-0.621
8	H	0.193
9	H	0.198
10	H	0.193
11	H	0.198
12	H	0.230
13	H	0.211
14	H	0.230
15	H	0.211
16	H	0.206
17	H	0.238
18	H	0.202
19	H	0.206
20	H	0.238
21	H	0.202

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.277	1.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.587	0.534	0.000
y	0.534	-43.972	0.000
z	0.000	0.000	-45.015

Traceless
	x	y	z
x	-2.094	0.534	0.000
y	0.534	1.829	0.000
z	0.000	0.000	0.265

Polar
3z²-r²	0.529
x²-y²	-2.615
xy	0.534
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.947	-0.492	0.000
y	-0.492	11.104	0.000
z	0.000	0.000	9.065

<r²> (average value of r²) Å²

<r²>	333.572
(<r²>)^1/2	18.264

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)