CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-310.895378
Energy at 298.15K
HF Energy	-310.895378
Nuclear repulsion energy	333.439834

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 B97D3/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3037	3037	138.35
2	A	3032	3032	31.67
3	A	3029	3029	16.59
4	A	3015	3015	33.17
5	A	3014	3014	85.21
6	A	3011	3011	26.72
7	A	2986	2986	20.82
8	A	2981	2981	35.40
9	A	2976	2976	40.48
10	A	2964	2964	24.86
11	A	2944	2944	51.89
12	A	2912	2912	97.80
13	A	1496	1496	3.88
14	A	1484	1484	1.39
15	A	1478	1478	2.91
16	A	1472	1472	3.73
17	A	1468	1468	2.97
18	A	1456	1456	1.54
19	A	1399	1399	7.16
20	A	1381	1381	17.83
21	A	1374	1374	0.12
22	A	1367	1367	3.12
23	A	1360	1360	1.86
24	A	1338	1338	0.25
25	A	1308	1308	2.30
26	A	1294	1294	6.85
27	A	1267	1267	1.95
28	A	1248	1248	14.31
29	A	1220	1220	1.70
30	A	1186	1186	3.02
31	A	1138	1138	61.95
32	A	1107	1107	68.94
33	A	1091	1091	5.69
34	A	1030	1030	1.42
35	A	1015	1015	9.94
36	A	988	988	13.62
37	A	971	971	14.08
38	A	893	893	0.17
39	A	887	887	3.28
40	A	838	838	2.47
41	A	815	815	3.35
42	A	800	800	5.97
43	A	743	743	1.34
44	A	558	558	5.34
45	A	498	498	1.96
46	A	410	410	1.47
47	A	353	353	0.60
48	A	320	320	0.12
49	A	273	273	2.16
50	A	189	189	1.78
51	A	137	137	2.44

Unscaled Zero Point Vibrational Energy (zpe) 37773.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37773.0 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 B97D3/6-31G**

A	B	C
0.10983	0.09974	0.05997

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.809	-1.206	-0.491
C2	-1.705	-0.194	-0.038
C3	-1.051	1.129	0.411
C4	0.207	1.524	-0.385
C5	1.483	0.829	0.129
C6	1.547	-0.688	-0.107
C7	0.311	-1.468	0.358
H8	-2.358	-0.009	-0.903
H9	-2.343	-0.581	0.781
H10	-1.819	1.914	0.329
H11	-0.789	1.078	1.479
H12	0.062	1.304	-1.454
H13	0.350	2.611	-0.303
H14	2.364	1.294	-0.340
H15	1.571	1.031	1.211
H16	1.667	-0.892	-1.182
H17	2.438	-1.098	0.396
H18	0.074	-1.253	1.416
H19	0.507	-2.549	0.281

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4255	2.5140	2.9141	3.1276	2.4424	1.4295	2.0000	2.0884	3.3798	3.0160	2.8258	3.9937	4.0428	3.6826	2.5899	3.3677	2.1014	2.0325
C2	1.4255		1.5419	2.5936	3.3531	3.2900	2.4179	1.0994	1.1079	2.1423	2.1816	2.7150	3.4878	4.3437	3.7138	3.6288	4.2629	2.5298	3.2466
C3	2.5140	1.5419		1.5405	2.5680	3.2120	2.9330	2.1745	2.1743	1.1012	1.1012	2.1788	2.1617	3.5012	2.7434	3.7427	4.1393	2.8191	3.9958
C4	2.9141	2.5936	1.5405		1.5411	2.6003	3.0844	3.0328	3.5060	2.1835	2.1597	1.1009	1.1003	2.1698	2.1560	2.9325	3.5297	3.3118	4.1371
C5	3.1276	3.3531	2.5680	1.5411		1.5367	2.5898	4.0652	4.1301	3.4818	2.6545	2.1802	2.1554	1.1009	1.1034	2.1713	2.1673	2.8244	3.5196
C6	2.4424	3.2900	3.2120	2.6003	1.5367		1.5337	4.0424	3.9914	4.2763	3.3297	2.8263	3.5148	2.1569	2.1655	1.1008	1.1025	2.1922	2.1666
C7	1.4295	2.4179	2.9330	3.0844	2.5898	1.5337		3.2926	2.8305	3.9971	2.9918	3.3213	4.1330	3.5123	2.9260	2.1312	2.1594	1.1051	1.1005
H8	2.0000	1.0994	2.1745	3.0328	4.0652	4.0424	3.2926		1.7784	2.3468	3.0530	2.8078	3.8163	4.9313	4.5811	4.1300	5.0866	3.5828	4.0071
H9	2.0884	1.1079	2.1743	3.5060	4.1301	3.9914	2.8305	1.7784		2.5889	2.3784	3.7857	4.3151	5.1898	4.2549	4.4757	4.8245	2.5879	3.4993
H10	3.3798	2.1423	1.1012	2.1835	3.4818	4.2763	3.9971	2.3468	2.5889		1.7557	2.6624	2.3648	4.2816	3.6124	4.7230	5.2152	3.8460	5.0324
H11	3.0160	2.1816	1.1012	2.1597	2.6545	3.3297	2.9918	3.0530	2.3784	1.7557		3.0621	2.6121	3.6463	2.3753	4.1220	4.0397	2.4864	4.0332
H12	2.8258	2.7150	2.1788	1.1009	2.1802	2.8263	3.3213	2.8078	3.7857	2.6624	3.0621		1.7656	2.5582	3.0744	2.7337	3.8522	3.8435	4.2487
H13	3.9937	3.4878	2.1617	1.1003	2.1554	3.5148	4.1330	3.8163	4.3151	2.3648	2.6121	1.7656		2.4066	2.5056	3.8442	4.3134	4.2381	5.1952
H14	4.0428	4.3437	3.5012	2.1698	1.1009	2.1569	3.5123	4.9313	5.1898	4.2816	3.6463	2.5582	2.4066		1.7612	2.4443	2.5041	3.8491	4.3133
H15	3.6826	3.7138	2.7434	2.1560	1.1034	2.1655	2.9260	4.5811	4.2549	3.6124	2.3753	3.0744	2.5056	1.7612		3.0706	2.4387	2.7385	3.8483
H16	2.5899	3.6288	3.7427	2.9325	2.1713	1.1008	2.1312	4.1300	4.4757	4.7230	4.1220	2.7337	3.8442	2.4443	3.0706		1.7682	3.0683	2.4962
H17	3.3677	4.2629	4.1393	3.5297	2.1673	1.1025	2.1594	5.0866	4.8245	5.2152	4.0397	3.8522	4.3134	2.5041	2.4387	1.7682		2.5791	2.4179
H18	2.1014	2.5298	2.8191	3.3118	2.8244	2.1922	1.1051	3.5828	2.5879	3.8460	2.4864	3.8435	4.2381	3.8491	2.7385	3.0683	2.5791		1.7757
H19	2.0325	3.2466	3.9958	4.1371	3.5196	2.1666	1.1005	4.0071	3.4993	5.0324	4.0332	4.2487	5.1952	4.3133	3.8483	2.4962	2.4179	1.7757

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.761	O1	C2	H8	104.018
O1	C2	H9	110.414	O1	C7	C6	110.976
O1	C7	H18	111.363	O1	C7	H19	106.169
C2	O1	C7	115.749	C2	C3	C4	114.581
C2	C3	H10	107.118	C2	C3	H11	110.139
C3	C2	H8	109.695	C3	C2	H9	109.193
C3	C4	C5	112.881	C3	C4	H12	110.034
C3	C4	H13	108.741	C4	C3	H10	110.386
C4	C3	H11	108.530	C4	C5	C6	115.308
C4	C5	H14	109.292	C4	C5	H15	108.083
C5	C4	H12	110.096	C5	C4	H13	108.211
C5	C6	C7	115.013	C5	C6	H16	109.714
C5	C6	H17	109.306	C6	C5	H14	108.586
C6	C5	H15	109.115	C6	C7	H18	111.313
C6	C7	H19	109.571	C7	C6	H16	106.835
C7	C6	H17	108.896	H8	C2	H9	107.361
H10	C3	H11	105.725	H12	C4	H13	106.659
H14	C5	H15	106.063	H16	C6	H17	106.743
H18	C7	H19	107.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.471
2	C	0.052
3	C	-0.231
4	C	-0.184
5	C	-0.196
6	C	-0.193
7	C	0.037
8	H	0.107
9	H	0.084
10	H	0.102
11	H	0.102
12	H	0.109
13	H	0.097
14	H	0.098
15	H	0.094
16	H	0.113
17	H	0.091
18	H	0.085
19	H	0.103

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

	x	y	z	Total
	0.332	0.830	0.905	1.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.303	-2.109	-0.524
y	-2.109	-45.104	-1.661
z	-0.524	-1.661	-44.699

Traceless
	x	y	z
x	1.599	-2.109	-0.524
y	-2.109	-1.104	-1.661
z	-0.524	-1.661	-0.496

Polar
3z²-r²	-0.991
x²-y²	1.802
xy	-2.109
xz	-0.524
yz	-1.661

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

	x	y	z
x	10.904	-0.433	-0.053
y	-0.433	10.233	-0.191
z	-0.053	-0.191	8.824

<r²> (average value of r²) Å²

<r²>	213.306
(<r²>)^1/2	14.605

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B97D3/6-31G**

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: B97D3/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)