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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-311.874501
Energy at 298.15K	-311.889834
HF Energy	-311.874501
Nuclear repulsion energy	313.002679

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	3026	38.19
2	A₁	2989	2948	56.12
3	A₁	2980	2940	8.16
4	A₁	2880	2841	94.62
5	A₁	1501	1480	0.62
6	A₁	1473	1453	5.61
7	A₁	1459	1439	0.07
8	A₁	1412	1393	1.09
9	A₁	1375	1356	1.82
10	A₁	1296	1278	1.91
11	A₁	1145	1129	1.66
12	A₁	1046	1032	4.76
13	A₁	986	973	17.43
14	A₁	903	890	8.52
15	A₁	423	417	0.35
16	A₁	312	308	0.20
17	A₁	101	99	0.18
18	A₂	3056	3015	0.00
19	A₂	3028	2987	0.00
20	A₂	2902	2862	0.00
21	A₂	1465	1445	0.00
22	A₂	1277	1259	0.00
23	A₂	1228	1211	0.00
24	A₂	1143	1128	0.00
25	A₂	874	862	0.00
26	A₂	750	740	0.00
27	A₂	231	228	0.00
28	A₂	139	137	0.00
29	A₂	78	77	0.00
30	B₁	3057	3015	102.20
31	B₁	3028	2987	10.98
32	B₁	2897	2858	124.44
33	B₁	1465	1445	13.75
34	B₁	1278	1261	0.29
35	B₁	1236	1219	2.98
36	B₁	1168	1152	3.27
37	B₁	885	873	3.42
38	B₁	751	741	5.11
39	B₁	232	228	0.24
40	B₁	156	154	4.38
41	B₁	56	56	0.25
42	B₂	3068	3026	19.13
43	B₂	2989	2948	6.02
44	B₂	2980	2939	34.91
45	B₂	2867	2827	18.12
46	B₂	1481	1461	10.34
47	B₂	1470	1449	0.02
48	B₂	1457	1437	2.62
49	B₂	1375	1356	2.96
50	B₂	1364	1345	35.99
51	B₂	1282	1264	16.40
52	B₂	1131	1115	239.56
53	B₂	1097	1082	0.39
54	B₂	1037	1023	0.01
55	B₂	881	868	2.38
56	B₂	502	495	4.89
57	B₂	243	240	0.58

Unscaled Zero Point Vibrational Energy (zpe) 41475.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 40906.8 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 PBEPBE/6-31G**

A	B	C
0.44708	0.02631	0.02557

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.398
C2	0.000	1.181	-0.393
C3	0.000	-1.181	-0.393
C4	0.000	2.393	0.534
C5	0.000	-2.393	0.534
C6	0.000	3.718	-0.234
C7	0.000	-3.718	-0.234
H8	0.893	1.206	-1.058
H9	-0.893	1.206	-1.058
H10	-0.893	-1.206	-1.058
H11	0.893	-1.206	-1.058
H12	0.885	2.329	1.192
H13	-0.885	2.329	1.192
H14	-0.885	-2.329	1.192
H15	0.885	-2.329	1.192
H16	0.000	4.578	0.455
H17	-0.890	3.810	-0.880
H18	0.890	3.810	-0.880
H19	0.000	-4.578	0.455
H20	0.890	-3.810	-0.880
H21	-0.890	-3.810	-0.880

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		1.4216	1.4216	2.3967	2.3967	3.7715	3.7715	2.0911	2.0911	2.0911	2.0911	2.6151	2.6151	2.6151	2.6151	4.5781	4.1159	4.1159	4.5781	4.1159	4.1159
C2	1.4216		2.3628	1.5253	3.6925	2.5417	4.9022	1.1143	1.1143	2.6342	2.6342	2.1475	2.1475	3.9521	3.9521	3.5004	2.8174	2.8174	5.8211	5.0933	5.0933
C3	1.4216	2.3628		3.6925	1.5253	4.9022	2.5417	2.6342	2.6342	1.1143	1.1143	3.9521	3.9521	2.1475	2.1475	5.8211	5.0933	5.0933	3.5004	2.8174	2.8174
C4	2.3967	1.5253	3.6925		4.7856	1.5320	6.1591	2.1781	2.1781	4.0353	4.0353	1.1042	1.1042	4.8491	4.8491	2.1864	2.1910	2.1910	6.9710	6.4238	6.4238
C5	2.3967	3.6925	1.5253	4.7856		6.1591	1.5320	4.0353	4.0353	2.1781	2.1781	4.8491	4.8491	1.1042	1.1042	6.9710	6.4238	6.4238	2.1864	2.1910	2.1910
C6	3.7715	2.5417	4.9022	1.5320	6.1591		7.4364	2.7911	2.7911	5.0716	5.0716	2.1785	2.1785	6.2760	6.2760	1.1014	1.1034	1.1034	8.3245	7.6079	7.6079
C7	3.7715	4.9022	2.5417	6.1591	1.5320	7.4364		5.0716	5.0716	2.7911	2.7911	6.2760	6.2760	2.1785	2.1785	8.3245	7.6079	7.6079	1.1014	1.1034	1.1034
H8	2.0911	1.1143	2.6342	2.1781	4.0353	2.7911	5.0716		1.7863	3.0009	2.4113	2.5156	3.0803	4.5521	4.1906	3.8024	3.1611	2.6103	6.0444	5.0187	5.3260
H9	2.0911	1.1143	2.6342	2.1781	4.0353	2.7911	5.0716	1.7863		2.4113	3.0009	3.0803	2.5156	4.1906	4.5521	3.8024	2.6103	3.1611	6.0444	5.3260	5.0187
H10	2.0911	2.6342	1.1143	4.0353	2.1781	5.0716	2.7911	3.0009	2.4113		1.7863	4.5521	4.1906	2.5156	3.0803	6.0444	5.0187	5.3260	3.8024	3.1611	2.6103
H11	2.0911	2.6342	1.1143	4.0353	2.1781	5.0716	2.7911	2.4113	3.0009	1.7863		4.1906	4.5521	3.0803	2.5156	6.0444	5.3260	5.0187	3.8024	2.6103	3.1611
H12	2.6151	2.1475	3.9521	1.1042	4.8491	2.1785	6.2760	2.5156	3.0803	4.5521	4.1906		1.7692	4.9832	4.6586	2.5263	3.1040	2.5469	7.0024	6.4795	6.7180
H13	2.6151	2.1475	3.9521	1.1042	4.8491	2.1785	6.2760	3.0803	2.5156	4.1906	4.5521	1.7692		4.6586	4.9832	2.5263	2.5469	3.1040	7.0024	6.7180	6.4795
H14	2.6151	3.9521	2.1475	4.8491	1.1042	6.2760	2.1785	4.5521	4.1906	2.5156	3.0803	4.9832	4.6586		1.7692	7.0024	6.4795	6.7180	2.5263	3.1040	2.5469
H15	2.6151	3.9521	2.1475	4.8491	1.1042	6.2760	2.1785	4.1906	4.5521	3.0803	2.5156	4.6586	4.9832	1.7692		7.0024	6.7180	6.4795	2.5263	2.5469	3.1040
H16	4.5781	3.5004	5.8211	2.1864	6.9710	1.1014	8.3245	3.8024	3.8024	6.0444	6.0444	2.5263	2.5263	7.0024	7.0024		1.7784	1.7784	9.1555	8.5396	8.5396
H17	4.1159	2.8174	5.0933	2.1910	6.4238	1.1034	7.6079	3.1611	2.6103	5.0187	5.3260	3.1040	2.5469	6.4795	6.7180	1.7784		1.7795	8.5396	7.8247	7.6197
H18	4.1159	2.8174	5.0933	2.1910	6.4238	1.1034	7.6079	2.6103	3.1611	5.3260	5.0187	2.5469	3.1040	6.7180	6.4795	1.7784	1.7795		8.5396	7.6197	7.8247
H19	4.5781	5.8211	3.5004	6.9710	2.1864	8.3245	1.1014	6.0444	6.0444	3.8024	3.8024	7.0024	7.0024	2.5263	2.5263	9.1555	8.5396	8.5396		1.7784	1.7784
H20	4.1159	5.0933	2.8174	6.4238	2.1910	7.6079	1.1034	5.0187	5.3260	3.1611	2.6103	6.4795	6.7180	3.1040	2.5469	8.5396	7.8247	7.6197	1.7784		1.7795
H21	4.1159	5.0933	2.8174	6.4238	2.1910	7.6079	1.1034	5.3260	5.0187	2.6103	3.1611	6.7180	6.4795	2.5469	3.1040	8.5396	7.6197	7.8247	1.7784	1.7795

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	108.786	O1	C2	H8	110.512
O1	C2	H9	110.512	O1	C3	C5	108.786
O1	C3	H10	110.512	O1	C3	H11	110.512
C2	O1	C3	112.417	C2	C4	C6	112.476
C2	C4	H12	108.444	C2	C4	H13	108.444
C3	C5	C7	112.476	C3	C5	H14	108.444
C3	C5	H15	108.444	C4	C2	H8	110.234
C4	C2	H9	110.234	C4	C6	H16	111.199
C4	C6	H17	111.441	C4	C6	H18	111.441
C5	C3	H10	110.234	C5	C3	H11	110.234
C5	C7	H19	111.199	C5	C7	H20	111.441
C5	C7	H21	111.441	C6	C4	H12	110.401
C6	C4	H13	110.401	C7	C5	H14	110.401
C7	C5	H15	110.401	H8	C2	H9	106.555
H10	C3	H11	106.555	H12	C4	H13	106.465
H14	C5	H15	106.465	H16	C6	H17	107.534
H16	C6	H18	107.534	H17	C6	H18	107.485
H19	C7	H20	107.534	H19	C7	H21	107.534
H20	C7	H21	107.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.454
2	C	0.046
3	C	0.046
4	C	-0.238
5	C	-0.238
6	C	-0.375
7	C	-0.375
8	H	0.088
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125
16	H	0.124
17	H	0.121
18	H	0.121
19	H	0.124
20	H	0.121
21	H	0.121

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	-0.823	0.823
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.833	0.000	0.000
y	0.000	-43.002	0.000
z	0.000	0.000	-46.728

Traceless
	x	y	z
x	-0.968	0.000	0.000
y	0.000	3.279	0.000
z	0.000	0.000	-2.311

Polar
3z²-r²	-4.621
x²-y²	-2.831
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	9.387	0.000	0.000
y	0.000	13.693	0.000
z	0.000	0.000	9.681

<r²> (average value of r²) Å²

<r²>	437.431
(<r²>)^1/2	20.915

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-311.875288
Energy at 298.15K	-311.890820
HF Energy	-311.875288
Nuclear repulsion energy	323.548679

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3039	3.60
2	A	3060	3018	52.25
3	A	3024	2982	13.20
4	A	2985	2944	8.05
5	A	2982	2941	1.20
6	A	2911	2871	9.45
7	A	2882	2843	98.11
8	A	1495	1474	2.05
9	A	1476	1456	4.04
10	A	1460	1440	6.86
11	A	1441	1421	1.37
12	A	1404	1385	3.87
13	A	1371	1352	1.82
14	A	1334	1316	0.87
15	A	1278	1261	2.52
16	A	1228	1211	0.16
17	A	1146	1131	5.37
18	A	1112	1097	8.49
19	A	1062	1048	6.67
20	A	931	918	5.36
21	A	898	886	8.79
22	A	888	875	0.08
23	A	733	723	0.22
24	A	472	465	0.19
25	A	328	324	0.31
26	A	264	261	0.73
27	A	167	165	0.04
28	A	110	108	0.01
29	A	45	45	0.00
30	B	3081	3039	45.26
31	B	3060	3018	22.80
32	B	3024	2982	24.46
33	B	2985	2944	59.89
34	B	2982	2941	48.27
35	B	2906	2866	117.68
36	B	2870	2830	19.88
37	B	1475	1455	4.65
38	B	1470	1450	7.98
39	B	1458	1438	8.97
40	B	1441	1421	4.45
41	B	1373	1354	14.79
42	B	1352	1333	28.78
43	B	1327	1309	28.45
44	B	1269	1252	2.29
45	B	1237	1220	5.74
46	B	1151	1135	9.04
47	B	1133	1117	158.26
48	B	1081	1066	23.93
49	B	1004	990	41.33
50	B	910	897	1.11
51	B	868	856	0.39
52	B	766	755	4.23
53	B	487	481	0.92
54	B	318	314	0.65
55	B	216	213	2.32
56	B	167	165	3.58
57	B	73	72	1.20

Unscaled Zero Point Vibrational Energy (zpe) 41525.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 40956.4 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 PBEPBE/6-31G**

A	B	C
0.17713	0.03685	0.03507

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.107
C2	0.024	1.183	0.896
C3	-0.024	-1.183	0.896
C4	0.000	2.393	-0.035
C5	0.000	-2.393	-0.035
C6	-1.273	2.471	-0.884
C7	1.273	-2.471	-0.884
H8	-0.855	1.207	1.581
H9	0.934	1.202	1.537
H10	0.855	-1.207	1.581
H11	-0.934	-1.202	1.537
H12	0.890	2.346	-0.688
H13	0.110	3.302	0.583
H14	-0.890	-2.346	-0.688
H15	-0.110	-3.302	0.583
H16	-1.247	3.333	-1.570
H17	-1.391	1.556	-1.484
H18	-2.169	2.574	-0.248
H19	1.247	-3.333	-1.570
H20	1.391	-1.556	-1.484
H21	2.169	-2.574	-0.248

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		1.4226	1.4226	2.3969	2.3969	2.9513	2.9513	2.0884	2.0884	2.0884	2.0884	2.6317	3.3382	2.6317	3.3382	3.9341	2.6244	3.3849	3.9341	2.6244	3.3849
C2	1.4226		2.3672	1.5261	3.6952	2.5516	4.2527	1.1145	1.1130	2.6219	2.6490	2.1469	2.1434	3.9748	4.4984	3.5098	2.7941	2.8380	5.2893	3.8778	4.4754
C3	1.4226	2.3672		3.6952	1.5261	4.2527	2.5516	2.6219	2.6490	1.1145	1.1130	3.9748	4.4984	2.1469	2.1434	5.2893	3.8778	4.4754	3.5098	2.7941	2.8380
C4	2.3969	1.5261	3.6952		4.7854	1.5323	5.0992	2.1783	2.1819	4.0375	4.0325	1.1048	1.1050	4.8653	5.7293	2.1901	2.1763	2.1869	6.0580	4.4304	5.4242
C5	2.3969	3.6952	1.5261	4.7854		5.0992	1.5323	4.0375	4.0325	2.1783	2.1819	4.8653	5.7293	1.1048	1.1050	6.0580	4.4304	5.4242	2.1901	2.1763	2.1869
C6	2.9513	2.5516	4.2527	1.5323	5.0992		5.5599	2.8017	3.5135	4.9129	4.4122	2.1749	2.1805	4.8365	6.0698	1.1018	1.1008	1.1037	6.3650	4.8660	6.1409
C7	2.9513	4.2527	2.5516	5.0992	1.5323	5.5599		4.9129	4.4122	2.8017	3.5135	4.8365	6.0698	2.1749	2.1805	6.3650	4.8660	6.1409	1.1018	1.1008	1.1037
H8	2.0884	1.1145	2.6219	2.1783	4.0375	2.8017	4.9129		1.7893	2.9586	2.4107	3.0800	2.5125	4.2160	4.6783	3.8213	3.1309	2.6346	5.9129	4.6983	5.1759
H9	2.0884	1.1130	2.6490	2.1819	4.0325	3.5135	4.4122	1.7893		2.4107	3.0439	2.5023	2.4498	4.5673	4.7204	4.3535	3.8286	3.8340	5.5060	4.1157	4.3554
H10	2.0884	2.6219	1.1145	4.0375	2.1783	4.9129	2.8017	2.9586	2.4107		1.7893	4.2160	4.6783	3.0800	2.5125	5.9129	4.6983	5.1759	3.8213	3.1309	2.6346
H11	2.0884	2.6490	1.1130	4.0325	2.1819	4.4122	3.5135	2.4107	3.0439	1.7893		4.5673	4.7204	2.5023	2.4498	5.5060	4.1157	4.3554	4.3535	3.8286	3.8340
H12	2.6317	2.1469	3.9748	1.1048	4.8653	2.1749	4.8365	3.0800	2.5023	4.2160	4.5673		1.7720	5.0176	5.8749	2.5133	2.5416	3.0985	5.7583	4.0137	5.1028
H13	3.3382	2.1434	4.4984	1.1050	5.7293	2.1805	6.0698	2.5125	2.4498	4.6783	4.7204	1.7720		5.8749	6.6080	2.5451	3.0944	2.5323	7.0683	5.4332	6.2823
H14	2.6317	3.9748	2.1469	4.8653	1.1048	4.8365	2.1749	4.2160	4.5673	3.0800	2.5023	5.0176	5.8749		1.7720	5.7583	4.0137	5.1028	2.5133	2.5416	3.0985
H15	3.3382	4.4984	2.1434	5.7293	1.1050	6.0698	2.1805	4.6783	4.7204	2.5125	2.4498	5.8749	6.6080	1.7720		7.0683	5.4332	6.2823	2.5451	3.0944	2.5323
H16	3.9341	3.5098	5.2893	2.1901	6.0580	1.1018	6.3650	3.8213	4.3535	5.9129	5.5060	2.5133	2.5451	5.7583	7.0683		1.7853	1.7817	7.1176	5.5563	6.9508
H17	2.6244	2.7941	3.8778	2.1763	4.4304	1.1008	4.8660	3.1309	3.8286	4.6983	4.1157	2.5416	3.0944	4.0137	5.4332	1.7853		1.7801	5.5563	4.1747	5.5913
H18	3.3849	2.8380	4.4754	2.1869	5.4242	1.1037	6.1409	2.6346	3.8340	5.1759	4.3554	3.0985	2.5323	5.1028	6.2823	1.7817	1.7801		6.9508	5.5913	6.7325
H19	3.9341	5.2893	3.5098	6.0580	2.1901	6.3650	1.1018	5.9129	5.5060	3.8213	4.3535	5.7583	7.0683	2.5133	2.5451	7.1176	5.5563	6.9508		1.7853	1.7817
H20	2.6244	3.8778	2.7941	4.4304	2.1763	4.8660	1.1008	4.6983	4.1157	3.1309	3.8286	4.0137	5.4332	2.5416	3.0944	5.5563	4.1747	5.5913	1.7853		1.7801
H21	3.3849	4.4754	2.8380	5.4242	2.1869	6.1409	1.1037	5.1759	4.3554	2.6346	3.8340	5.1028	6.2823	3.0985	2.5323	6.9508	5.5913	6.7325	1.7817	1.7801

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	108.698	O1	C2	H8	110.207
O1	C2	H9	110.305	O1	C3	C5	108.698
O1	C3	H10	110.207	O1	C3	H11	110.305
C2	O1	C3	112.610	C2	C4	C6	113.083
C2	C4	H12	108.312	C2	C4	H13	108.035
C3	C5	C7	113.083	C3	C5	H14	108.312
C3	C5	H15	108.035	C4	C2	H8	110.186
C4	C2	H9	110.560	C4	C6	H16	111.444
C4	C6	H17	110.411	C4	C6	H18	111.081
C5	C3	H10	110.186	C5	C3	H11	110.560
C5	C7	H19	111.444	C5	C7	H20	110.411
C5	C7	H21	111.081	C6	C4	H12	110.066
C6	C4	H13	110.492	C7	C5	H14	110.066
C7	C5	H15	110.492	H8	C2	H9	106.882
H10	C3	H11	106.882	H12	C4	H13	106.612
H14	C5	H15	106.612	H16	C6	H17	108.295
H16	C6	H18	107.767	H17	C6	H18	107.703
H19	C7	H20	108.295	H19	C7	H21	107.767
H20	C7	H21	107.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.440
2	C	0.038
3	C	0.038
4	C	-0.238
5	C	-0.238
6	C	-0.364
7	C	-0.364
8	H	0.088
9	H	0.090
10	H	0.088
11	H	0.090
12	H	0.125
13	H	0.111
14	H	0.125
15	H	0.111
16	H	0.116
17	H	0.140
18	H	0.114
19	H	0.116
20	H	0.140
21	H	0.114

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	0.853	0.853
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.498	0.309	0.000
y	0.309	-43.672	0.000
z	0.000	0.000	-45.514

Traceless
	x	y	z
x	-1.905	0.309	0.000
y	0.309	2.335	0.000
z	0.000	0.000	-0.430

Polar
3z²-r²	-0.860
x²-y²	-2.826
xy	0.309
xz	0.000
yz	0.000

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

	x	y	z
x	9.935	-0.568	0.000
y	-0.568	12.387	0.000
z	0.000	0.000	10.089

<r²> (average value of r²) Å²

<r²>	346.563
(<r²>)^1/2	18.616

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

using model chemistry: PBEPBE/6-31G**

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: PBEPBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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