CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-311.003826
Energy at 298.15K
HF Energy	-311.003826
Nuclear repulsion energy	334.138209

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 B97D3/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3022	2980	105.70
2	A	3015	2974	59.15
3	A	3010	2969	15.71
4	A	3002	2961	82.48
5	A	2999	2958	27.11
6	A	2995	2954	32.70
7	A	2972	2931	21.54
8	A	2970	2930	32.74
9	A	2963	2922	30.02
10	A	2952	2911	23.19
11	A	2935	2895	46.74
12	A	2906	2866	94.10
13	A	1482	1462	5.54
14	A	1472	1452	2.75
15	A	1464	1444	4.89
16	A	1461	1441	4.80
17	A	1456	1436	3.23
18	A	1443	1423	2.72
19	A	1387	1368	4.45
20	A	1371	1352	8.04
21	A	1362	1343	1.45
22	A	1358	1340	1.23
23	A	1351	1333	0.64
24	A	1338	1319	0.08
25	A	1301	1283	2.71
26	A	1287	1270	5.29
27	A	1260	1242	2.84
28	A	1242	1225	11.97
29	A	1215	1198	1.50
30	A	1178	1162	3.22
31	A	1129	1114	37.69
32	A	1095	1080	78.10
33	A	1086	1071	14.49
34	A	1026	1012	2.07
35	A	1011	997	10.78
36	A	981	967	16.24
37	A	965	952	18.49
38	A	891	879	0.17
39	A	881	869	2.75
40	A	833	821	2.57
41	A	810	799	3.19
42	A	796	785	7.70
43	A	738	728	1.50
44	A	556	548	5.46
45	A	496	489	1.96
46	A	408	402	1.35
47	A	348	344	0.51
48	A	318	314	0.13
49	A	273	269	1.92
50	A	187	185	1.73
51	A	134	132	2.33

Unscaled Zero Point Vibrational Energy (zpe) 37563.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 37049.1 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 B97D3/Def2TZVPP

A	B	C
0.11034	0.10006	0.06013

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.830	-1.199	-0.481
C2	-1.707	-0.165	-0.043
C3	-1.030	1.138	0.410
C4	0.230	1.520	-0.381
C5	1.493	0.808	0.128
C6	1.533	-0.705	-0.111
C7	0.293	-1.469	0.357
H8	-2.344	0.031	-0.912
H9	-2.356	-0.540	0.768
H10	-1.785	1.931	0.332
H11	-0.770	1.077	1.475
H12	0.082	1.310	-1.448
H13	0.387	2.602	-0.292
H14	2.377	1.260	-0.341
H15	1.585	1.005	1.206
H16	1.649	-0.909	-1.183
H17	2.415	-1.128	0.389
H18	0.061	-1.250	1.411
H19	0.475	-2.548	0.280

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4247	2.5092	2.9201	3.1299	2.4420	1.4274	1.9977	2.0792	3.3724	3.0017	2.8394	3.9954	4.0434	3.6793	2.5934	3.3609	2.0923	2.0255
C2	1.4247		1.5366	2.5895	3.3492	3.2850	2.4208	1.0957	1.1038	2.1316	2.1735	2.7114	3.4789	4.3355	3.7104	3.6221	4.2553	2.5330	3.2469
C3	2.5092	1.5366		1.5362	2.5607	3.1996	2.9240	2.1683	2.1677	1.0976	1.0975	2.1727	2.1553	3.4911	2.7371	3.7297	4.1240	2.8095	3.9833
C4	2.9201	2.5895	1.5362		1.5367	2.5927	3.0794	3.0211	3.4997	2.1759	2.1537	1.0977	1.0967	2.1631	2.1491	2.9257	3.5186	3.3032	4.1284
C5	3.1299	3.3492	2.5607	1.5367		1.5324	2.5840	4.0511	4.1282	3.4709	2.6475	2.1738	2.1491	1.0974	1.0997	2.1657	2.1602	2.8166	3.5100
C6	2.4420	3.2850	3.1996	2.5927	1.5324		1.5292	4.0267	3.9902	4.2605	3.3156	2.8200	3.5047	2.1508	2.1589	1.0976	1.0990	2.1862	2.1601
C7	1.4274	2.4208	2.9240	3.0794	2.5840	1.5292		3.2889	2.8374	3.9851	2.9768	3.3204	4.1234	3.5034	2.9171	2.1273	2.1496	1.1014	1.0967
H8	1.9977	1.0957	2.1683	3.0211	4.0511	4.0267	3.2889		1.7741	2.3400	3.0449	2.7948	3.8018	4.9118	4.5690	4.1118	5.0685	3.5810	4.0025
H9	2.0792	1.1038	2.1677	3.4997	4.1282	3.9902	2.8374	1.7741		2.5736	2.3725	3.7782	4.3029	5.1832	4.2558	4.4707	4.8225	2.6001	3.5051
H10	3.3724	2.1316	1.0976	2.1759	3.4709	4.2605	3.9851	2.3400	2.5736		1.7507	2.6531	2.3564	4.2685	3.6022	4.7071	5.1964	3.8329	5.0172
H11	3.0017	2.1735	1.0975	2.1537	2.6475	3.3156	2.9768	3.0449	2.3725	1.7507		3.0532	2.6050	3.6376	2.3717	4.1064	4.0234	2.4715	4.0144
H12	2.8394	2.7114	2.1727	1.0977	2.1738	2.8200	3.3204	2.7948	3.7782	2.6531	3.0532		1.7598	2.5482	3.0649	2.7296	3.8420	3.8376	4.2454
H13	3.9954	3.4789	2.1553	1.0967	2.1491	3.5047	4.1234	3.8018	4.3029	2.3564	2.6050	1.7598		2.4010	2.4961	3.8359	4.3002	4.2242	5.1821
H14	4.0434	4.3355	3.4911	2.1631	1.0974	2.1508	3.5034	4.9118	5.1832	4.2685	3.6376	2.5482	2.4010		1.7558	2.4374	2.4969	3.8379	4.3009
H15	3.6793	3.7104	2.7371	2.1491	1.0997	2.1589	2.9171	4.5690	4.2558	3.6022	2.3717	3.0649	2.4961	1.7558		3.0616	2.4302	2.7294	3.8354
H16	2.5934	3.6221	3.7297	2.9257	2.1657	1.0976	2.1273	4.1118	4.4707	4.7071	4.1064	2.7296	3.8359	2.4374	3.0616		1.7622	3.0610	2.4912
H17	3.3609	4.2553	4.1240	3.5186	2.1602	1.0990	2.1496	5.0685	4.8225	5.1964	4.0234	3.8420	4.3002	2.4969	2.4302	1.7622		2.5697	2.4067
H18	2.0923	2.5330	2.8095	3.3032	2.8166	2.1862	1.1014	3.5810	2.6001	3.8329	2.4715	3.8376	4.2242	3.8379	2.7294	3.0610	2.5697		1.7707
H19	2.0255	3.2469	3.9833	4.1284	3.5100	2.1601	1.0967	4.0025	3.5051	5.0172	4.0144	4.2454	5.1821	4.3009	3.8354	2.4912	2.4067	1.7707

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.789	O1	C2	H8	104.099
O1	C2	H9	109.986	O1	C7	C6	111.322
O1	C7	H18	111.009	O1	C7	H19	105.984
C2	O1	C7	116.157	C2	C3	C4	114.856
C2	C3	H10	106.846	C2	C3	H11	110.092
C3	C2	H8	109.785	C3	C2	H9	109.266
C3	C4	C5	112.880	C3	C4	H12	110.039
C3	C4	H13	108.744	C4	C3	H10	110.295
C4	C3	H11	108.577	C4	C5	C6	115.293
C4	C5	H14	109.273	C4	C5	H15	108.061
C5	C4	H12	110.092	C5	C4	H13	108.235
C5	C6	C7	115.127	C5	C6	H16	109.763
C5	C6	H17	109.251	C6	C5	H14	108.615
C6	C5	H15	109.108	C6	C7	H18	111.376
C6	C7	H19	109.593	C7	C6	H16	107.016
C7	C6	H17	108.645	H8	C2	H9	107.536
H10	C3	H11	105.794	H12	C4	H13	106.631
H14	C5	H15	106.102	H16	C6	H17	106.696
H18	C7	H19	107.327

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.312
2	C	0.065
3	C	-0.056
4	C	-0.032
5	C	-0.053
6	C	-0.028
7	C	0.073
8	H	0.045
9	H	0.029
10	H	0.033
11	H	0.026
12	H	0.020
13	H	0.035
14	H	0.029
15	H	0.015
16	H	0.023
17	H	0.018
18	H	0.018
19	H	0.051

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

	x	y	z	Total
	0.391	0.858	0.889	1.296
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.345	-2.143	-0.530
y	-2.143	-45.953	-1.658
z	-0.530	-1.658	-45.457

Traceless
	x	y	z
x	1.360	-2.143	-0.530
y	-2.143	-1.052	-1.658
z	-0.530	-1.658	-0.308

Polar
3z²-r²	-0.616
x²-y²	1.608
xy	-2.143
xz	-0.530
yz	-1.658

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

	x	y	z
x	12.391	-0.387	-0.110
y	-0.387	11.687	-0.182
z	-0.110	-0.182	10.025

<r²> (average value of r²) Å²

<r²>	213.182
(<r²>)^1/2	14.601

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)