CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-311.089889
Energy at 298.15K
HF Energy	-311.089889
Nuclear repulsion energy	335.825724

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	2971	76.99
2	A	3105	2966	53.43
3	A	3102	2962	8.40
4	A	3098	2958	77.96
5	A	3091	2952	32.63
6	A	3086	2947	20.99
7	A	3057	2919	19.86
8	A	3054	2917	7.99
9	A	3053	2915	47.95
10	A	3037	2900	23.97
11	A	3011	2876	44.30
12	A	2999	2865	76.06
13	A	1525	1456	8.48
14	A	1509	1441	3.35
15	A	1508	1440	8.99
16	A	1502	1435	6.72
17	A	1496	1428	5.66
18	A	1486	1419	3.29
19	A	1438	1374	5.27
20	A	1422	1358	7.32
21	A	1417	1353	2.58
22	A	1409	1345	1.80
23	A	1403	1340	0.31
24	A	1383	1321	0.06
25	A	1349	1288	7.41
26	A	1335	1275	10.58
27	A	1307	1249	4.35
28	A	1288	1231	17.42
29	A	1258	1202	1.95
30	A	1229	1174	4.60
31	A	1196	1142	109.28
32	A	1150	1098	17.71
33	A	1130	1079	3.66
34	A	1063	1015	3.47
35	A	1050	1003	9.98
36	A	1032	986	15.57
37	A	1003	958	8.95
38	A	921	880	1.01
39	A	917	876	2.79
40	A	872	832	3.55
41	A	844	806	4.53
42	A	826	789	6.04
43	A	768	733	1.21
44	A	576	550	5.99
45	A	516	492	1.99
46	A	424	405	1.76
47	A	361	345	0.55
48	A	328	313	0.14
49	A	281	268	2.58
50	A	200	191	2.34
51	A	133	127	2.83

Unscaled Zero Point Vibrational Energy (zpe) 38828.0 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 37080.8 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 wB97X-D/TZVP

A	B	C
0.11159	0.10098	0.06074

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.827	-1.185	-0.478
C2	-1.699	-0.165	-0.043
C3	-1.024	1.134	0.409
C4	0.232	1.511	-0.380
C5	1.490	0.801	0.128
C6	1.525	-0.707	-0.108
C7	0.284	-1.462	0.351
H8	-2.337	0.034	-0.906
H9	-2.345	-0.537	0.764
H10	-1.774	1.926	0.330
H11	-0.765	1.074	1.471
H12	0.084	1.299	-1.443
H13	0.390	2.589	-0.293
H14	2.370	1.248	-0.342
H15	1.584	1.000	1.202
H16	1.647	-0.910	-1.176
H17	2.399	-1.131	0.396
H18	0.056	-1.247	1.404
H19	0.463	-2.537	0.272

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4107	2.4909	2.8984	3.1113	2.4283	1.4131	1.9876	2.0654	3.3508	2.9839	2.8167	3.9698	4.0199	3.6618	2.5852	3.3429	2.0798	2.0133
C2	1.4107		1.5316	2.5783	3.3358	3.2695	2.4017	1.0916	1.0994	2.1248	2.1676	2.6979	3.4651	4.3173	3.6991	3.6099	4.2331	2.5193	3.2249
C3	2.4909	1.5316		1.5309	2.5517	3.1869	2.9075	2.1593	2.1590	1.0934	1.0943	2.1651	2.1475	3.4788	2.7298	3.7187	4.1050	2.7976	3.9629
C4	2.8984	2.5783	1.5309		1.5312	2.5819	3.0624	3.0091	3.4846	2.1677	2.1469	1.0942	1.0928	2.1551	2.1433	2.9154	3.5043	3.2897	4.1065
C5	3.1113	3.3358	2.5517	1.5312		1.5271	2.5745	4.0372	4.1108	3.4580	2.6380	2.1665	2.1405	1.0934	1.0963	2.1575	2.1522	2.8070	3.4951
C6	2.4283	3.2695	3.1869	2.5819	1.5271		1.5241	4.0123	3.9703	4.2435	3.3025	2.8078	3.4906	2.1423	2.1524	1.0939	1.0947	2.1764	2.1493
C7	1.4131	2.4017	2.9075	3.0624	2.5745	1.5241		3.2690	2.8166	3.9639	2.9635	3.2992	4.1034	3.4897	2.9113	2.1206	2.1421	1.0985	1.0922
H8	1.9876	1.0916	2.1593	3.0091	4.0372	4.0123	3.2690		1.7659	2.3285	3.0336	2.7831	3.7865	4.8934	4.5553	4.1028	5.0480	3.5647	3.9799
H9	2.0654	1.0994	2.1590	3.4846	4.1108	3.9703	2.8166	1.7659		2.5653	2.3644	3.7605	4.2860	5.1613	4.2413	4.4539	4.7951	2.5841	3.4820
H10	3.3508	2.1248	1.0934	2.1677	3.4580	4.2435	3.9639	2.3285	2.5653		1.7457	2.6432	2.3477	4.2529	3.5914	4.6919	5.1735	3.8174	4.9923
H11	2.9839	2.1676	1.0943	2.1469	2.6380	3.3025	2.9635	3.0336	2.3644	1.7457		3.0432	2.5962	3.6254	2.3653	4.0936	4.0032	2.4626	3.9973
H12	2.8167	2.6979	2.1651	1.0942	2.1665	2.8078	3.2992	2.7831	3.7605	2.6432	3.0432		1.7550	2.5385	3.0560	2.7196	3.8274	3.8199	4.2190
H13	3.9698	3.4651	2.1475	1.0928	2.1405	3.4906	4.1034	3.7865	4.2860	2.3477	2.5962	1.7550		2.3921	2.4874	3.8213	4.2834	4.2080	5.1571
H14	4.0199	4.3173	3.4788	2.1551	1.0934	2.1423	3.4897	4.8934	5.1613	4.2529	3.6254	2.5385	2.3921		1.7502	2.4239	2.4903	3.8245	4.2818
H15	3.6618	3.6991	2.7298	2.1433	1.0963	2.1524	2.9113	4.5553	4.2413	3.5914	2.3653	3.0560	2.4874	1.7502		3.0508	2.4192	2.7245	3.8243
H16	2.5852	3.6099	3.7187	2.9154	2.1575	1.0939	2.1206	4.1028	4.4539	4.6919	4.0936	2.7196	3.8213	2.4239	3.0508		1.7568	3.0500	2.4788
H17	3.3429	4.2331	4.1050	3.5043	2.1522	1.0947	2.1421	5.0480	4.7951	5.1735	4.0032	3.8274	4.2834	2.4903	2.4192	1.7568		2.5535	2.3957
H18	2.0798	2.5193	2.7976	3.2897	2.8070	2.1764	1.0985	3.5647	2.5841	3.8174	2.4626	3.8199	4.2080	3.8245	2.7245	3.0500	2.5535		1.7635
H19	2.0133	3.2249	3.9629	4.1065	3.4951	2.1493	1.0922	3.9799	3.4820	4.9923	3.9973	4.2190	5.1571	4.2818	3.8243	2.4788	2.3957	1.7635

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.623	O1	C2	H8	104.455
O1	C2	H9	110.126	O1	C7	C6	111.474
O1	C7	H18	111.188	O1	C7	H19	106.248
C2	O1	C7	116.533	C2	C3	C4	114.686
C2	C3	H10	106.896	C2	C3	H11	110.165
C3	C2	H8	109.667	C3	C2	H9	109.190
C3	C4	C5	112.882	C3	C4	H12	110.015
C3	C4	H13	108.727	C4	C3	H10	110.269
C4	C3	H11	108.589	C4	C5	C6	115.183
C4	C5	H14	109.258	C4	C5	H15	108.181
C5	C4	H12	110.103	C5	C4	H13	108.165
C5	C6	C7	115.084	C5	C6	H16	109.701
C5	C6	H17	109.239	C6	C5	H14	108.548
C6	C5	H15	109.165	C6	C7	H18	111.132
C6	C7	H19	109.359	C7	C6	H16	107.049
C7	C6	H17	108.658	H8	C2	H9	107.412
H10	C3	H11	105.876	H12	C4	H13	106.733
H14	C5	H15	106.130	H16	C6	H17	106.779
H18	C7	H19	107.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.262
2	C	-0.111
3	C	-0.280
4	C	-0.224
5	C	-0.256
6	C	-0.218
7	C	-0.121
8	H	0.120
9	H	0.112
10	H	0.141
11	H	0.123
12	H	0.125
13	H	0.130
14	H	0.130
15	H	0.118
16	H	0.120
17	H	0.118
18	H	0.101
19	H	0.134

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

	x	y	z	Total
	0.410	0.942	1.038	1.460
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.718	-2.398	-0.670
y	-2.398	-45.590	-1.912
z	-0.670	-1.912	-45.305

Traceless
	x	y	z
x	1.730	-2.398	-0.670
y	-2.398	-1.078	-1.912
z	-0.670	-1.912	-0.652

Polar
3z²-r²	-1.303
x²-y²	1.872
xy	-2.398
xz	-0.670
yz	-1.912

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

	x	y	z
x	11.411	-0.339	-0.091
y	-0.339	10.840	-0.160
z	-0.091	-0.160	9.549

<r²> (average value of r²) Å²

<r²>	211.143
(<r²>)^1/2	14.531

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)