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	-310.254852
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	3031	34.87
2	A₁	3092	2978	29.06
3	A₁	3064	2951	13.32
4	A₁	2995	2885	67.63
5	A₁	1594	1535	1.64
6	A₁	1567	1510	10.74
7	A₁	1554	1497	4.09
8	A₁	1475	1421	0.85
9	A₁	1454	1401	6.08
10	A₁	1370	1319	0.08
11	A₁	1188	1144	0.03
12	A₁	1065	1026	0.87
13	A₁	978	942	9.43
14	A₁	941	907	16.12
15	A₁	430	414	0.60
16	A₁	320	309	0.08
17	A₁	101	97	0.25
18	A₂	3150	3034	0.00
19	A₂	3121	3006	0.00
20	A₂	3021	2911	0.00
21	A₂	1565	1508	0.00
22	A₂	1357	1308	0.00
23	A₂	1294	1247	0.00
24	A₂	1188	1145	0.00
25	A₂	936	902	0.00
26	A₂	799	769	0.00
27	A₂	242	233	0.00
28	A₂	142	136	0.00
29	A₂	81	78	0.00
30	B₁	3150	3035	89.04
31	B₁	3121	3006	2.77
32	B₁	3021	2910	100.05
33	B₁	1565	1508	23.13
34	B₁	1358	1308	0.03
35	B₁	1296	1248	1.59
36	B₁	1214	1170	2.33
37	B₁	950	916	4.42
38	B₁	799	770	9.66
39	B₁	241	232	0.13
40	B₁	160	155	7.05
41	B₁	52	50	0.47
42	B₂	3147	3031	15.81
43	B₂	3092	2978	3.84
44	B₂	3064	2951	30.19
45	B₂	2986	2876	10.90
46	B₂	1577	1519	12.82
47	B₂	1566	1508	0.92
48	B₂	1552	1495	3.15
49	B₂	1462	1408	21.31
50	B₂	1407	1355	31.07
51	B₂	1353	1303	9.31
52	B₂	1152	1109	23.81
53	B₂	1140	1098	170.67
54	B₂	1057	1018	0.05
55	B₂	915	882	5.54
56	B₂	509	490	8.41
57	B₂	247	238	1.75

Unscaled Zero Point Vibrational Energy (zpe) 43190.9 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 41605.8 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	-310.258135
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	3059	2.48
2	A	3146	3030	53.70
3	A	3125	3010	0.40
4	A	3084	2971	2.36
5	A	3071	2958	3.84
6	A	3037	2926	2.12
7	A	3005	2894	76.44
8	A	1589	1531	4.90
9	A	1578	1520	8.12
10	A	1557	1500	9.95
11	A	1534	1478	1.64
12	A	1470	1416	5.95
13	A	1438	1386	7.58
14	A	1411	1359	0.00
15	A	1350	1301	1.05
16	A	1286	1239	0.00
17	A	1195	1151	1.63
18	A	1153	1110	8.23
19	A	1083	1043	3.65
20	A	970	934	1.94
21	A	940	906	11.70
22	A	912	879	0.97
23	A	770	742	0.75
24	A	486	468	0.43
25	A	354	341	0.84
26	A	280	270	1.24
27	A	176	170	0.11
28	A	128	123	0.00
29	A	57	55	0.00
30	B	3176	3059	28.30
31	B	3146	3031	20.86
32	B	3124	3010	20.64
33	B	3084	2971	54.56
34	B	3071	2958	42.29
35	B	3037	2926	87.55
36	B	2996	2887	8.12
37	B	1577	1519	8.66
38	B	1570	1512	7.02
39	B	1556	1499	9.69
40	B	1534	1478	11.36
41	B	1447	1393	28.24
42	B	1411	1359	0.86
43	B	1394	1343	40.63
44	B	1338	1289	0.06
45	B	1286	1239	3.93
46	B	1199	1155	2.98
47	B	1159	1116	43.26
48	B	1117	1076	107.33
49	B	1042	1004	53.41
50	B	972	936	0.62
51	B	895	862	1.17
52	B	812	782	10.84
53	B	504	485	1.33
54	B	331	319	1.89
55	B	251	242	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 0.9633) Zero Point Vibrational Energy (zpe) 41733.5 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)

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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)