CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-310.950317
Energy at 298.15K
HF Energy	-310.950317
Nuclear repulsion energy	333.612665

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 B97D3/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3025	3025	109.82
2	A	3014	3014	101.98
3	A	3009	3009	10.21
4	A	3003	3003	96.29
5	A	2996	2996	35.30
6	A	2990	2990	51.81
7	A	2970	2970	23.75
8	A	2965	2965	40.56
9	A	2959	2959	44.88
10	A	2946	2946	25.34
11	A	2931	2931	53.45
12	A	2902	2902	105.17
13	A	1499	1499	7.00
14	A	1486	1486	3.03
15	A	1480	1480	5.15
16	A	1476	1476	5.24
17	A	1471	1471	3.66
18	A	1457	1457	3.27
19	A	1399	1399	4.94
20	A	1382	1382	10.31
21	A	1374	1374	0.61
22	A	1368	1368	3.45
23	A	1362	1362	0.57
24	A	1343	1343	0.04
25	A	1314	1314	2.09
26	A	1300	1300	6.46
27	A	1270	1270	2.32
28	A	1253	1253	12.74
29	A	1224	1224	1.56
30	A	1190	1190	3.46
31	A	1136	1136	38.38
32	A	1099	1099	80.70
33	A	1090	1090	14.75
34	A	1030	1030	0.98
35	A	1016	1016	13.01
36	A	985	985	15.99
37	A	968	968	17.92
38	A	893	893	0.24
39	A	885	885	3.02
40	A	835	835	2.81
41	A	814	814	3.45
42	A	797	797	7.63
43	A	740	740	1.63
44	A	558	558	5.88
45	A	499	499	1.95
46	A	410	410	1.45
47	A	352	352	0.52
48	A	319	319	0.11
49	A	272	272	2.28
50	A	189	189	2.04
51	A	135	135	2.24

Unscaled Zero Point Vibrational Energy (zpe) 37688.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37688.3 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 B97D3/6-311G*

A	B	C
0.10987	0.09989	0.05998

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.803	-1.207	-0.491
C2	-1.704	-0.202	-0.033
C3	-1.058	1.126	0.406
C4	0.201	1.524	-0.384
C5	1.477	0.835	0.131
C6	1.550	-0.680	-0.104
C7	0.319	-1.468	0.354
H8	-2.365	-0.031	-0.892
H9	-2.326	-0.598	0.791
H10	-1.828	1.907	0.312
H11	-0.803	1.089	1.475
H12	0.061	1.310	-1.454
H13	0.341	2.611	-0.300
H14	2.356	1.304	-0.335
H15	1.565	1.038	1.211
H16	1.678	-0.883	-1.178
H17	2.442	-1.085	0.400
H18	0.076	-1.260	1.411
H19	0.517	-2.546	0.270

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4253	2.5129	2.9119	3.1237	2.4415	1.4289	1.9964	2.0822	3.3758	3.0235	2.8298	3.9908	4.0388	3.6803	2.5941	3.3669	2.0961	2.0278
C2	1.4253		1.5408	2.5946	3.3500	3.2890	2.4176	1.0974	1.1061	2.1412	2.1805	2.7237	3.4885	4.3410	3.7107	3.6343	4.2605	2.5244	3.2424
C3	2.5129	1.5408		1.5389	2.5671	3.2132	2.9379	2.1747	2.1749	1.1004	1.1003	2.1780	2.1591	3.4985	2.7453	3.7457	4.1401	2.8271	3.9977
C4	2.9119	2.5946	1.5389		1.5396	2.5993	3.0844	3.0429	3.5033	2.1791	2.1577	1.0999	1.0995	2.1670	2.1547	2.9334	3.5276	3.3150	4.1341
C5	3.1237	3.3500	2.5671	1.5396		1.5351	2.5876	4.0695	4.1178	3.4796	2.6593	2.1786	2.1525	1.1001	1.1025	2.1693	2.1653	2.8264	3.5172
C6	2.4415	3.2890	3.2132	2.5993	1.5351		1.5314	4.0456	3.9787	4.2751	3.3410	2.8282	3.5119	2.1546	2.1643	1.1000	1.1019	2.1914	2.1650
C7	1.4289	2.4176	2.9379	3.0844	2.5876	1.5314		3.2901	2.8187	4.0006	3.0095	3.3248	4.1318	3.5088	2.9269	2.1297	2.1573	1.1038	1.0986
H8	1.9964	1.0974	2.1747	3.0429	4.0695	4.0456	3.2901		1.7764	2.3438	3.0491	2.8279	3.8280	4.9380	4.5835	4.1416	5.0879	3.5741	3.9975
H9	2.0822	1.1061	2.1749	3.5033	4.1178	3.9787	2.8187	1.7764		2.5990	2.3740	3.7919	4.3136	5.1781	4.2417	4.4708	4.8086	2.5679	3.4849
H10	3.3758	2.1412	1.1004	2.1791	3.4796	4.2751	4.0006	2.3438	2.5990		1.7525	2.6540	2.3613	4.2767	3.6157	4.7218	5.2145	3.8554	5.0325
H11	3.0235	2.1805	1.1003	2.1577	2.6593	3.3410	3.0095	3.0491	2.3740	1.7525		3.0619	2.6034	3.6477	2.3830	4.1334	4.0514	2.5095	4.0506
H12	2.8298	2.7237	2.1780	1.0999	2.1786	2.8282	3.3248	2.8279	3.7919	2.6540	3.0619		1.7619	2.5539	3.0726	2.7386	3.8526	3.8486	4.2480
H13	3.9908	3.4885	2.1591	1.0995	2.1525	3.5119	4.1318	3.8280	4.3136	2.3613	2.6034	1.7619		2.4022	2.5015	3.8430	4.3089	4.2409	5.1914
H14	4.0388	4.3410	3.4985	2.1670	1.1001	2.1546	3.5088	4.9380	5.1781	4.2767	3.6477	2.5539	2.4022		1.7577	2.4404	2.5013	3.8498	4.3096
H15	3.6803	3.7107	2.7453	2.1547	1.1025	2.1643	2.9269	4.5835	4.2417	3.6157	2.3830	3.0726	2.5015	1.7577		3.0680	2.4362	2.7450	3.8505
H16	2.5941	3.6343	3.7457	2.9334	2.1693	1.1000	2.1297	4.1416	4.4708	4.7218	4.1334	2.7386	3.8430	2.4404	3.0680		1.7648	3.0671	2.4918
H17	3.3669	4.2605	4.1401	3.5276	2.1653	1.1019	2.1573	5.0879	4.8086	5.2145	4.0514	3.8526	4.3089	2.5013	2.4362	1.7648		2.5781	2.4199
H18	2.0961	2.5244	2.8271	3.3150	2.8264	2.1914	1.1038	3.5741	2.5679	3.8554	2.5095	3.8486	4.2409	3.8498	2.7450	3.0671	2.5781		1.7741
H19	2.0278	3.2424	3.9977	4.1341	3.5172	2.1650	1.0986	3.9975	3.4849	5.0325	4.0506	4.2480	5.1914	4.3096	3.8505	2.4918	2.4199	1.7741

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.764	O1	C2	H8	103.873
O1	C2	H9	110.044	O1	C7	C6	111.077
O1	C7	H18	111.057	O1	C7	H19	105.958
C2	O1	C7	115.776	C2	C3	C4	114.804
C2	C3	H10	107.145	C2	C3	H11	110.183
C3	C2	H8	109.900	C3	C2	H9	109.408
C3	C4	C5	113.002	C3	C4	H12	110.148
C3	C4	H13	108.696	C4	C3	H10	110.206
C4	C3	H11	108.541	C4	C5	C6	115.428
C4	C5	H14	109.228	C4	C5	H15	108.139
C5	C4	H12	110.146	C5	C4	H13	108.140
C5	C6	C7	115.090	C5	C6	H16	109.719
C5	C6	H17	109.292	C6	C5	H14	108.567
C6	C5	H15	109.179	C6	C7	H18	111.490
C6	C7	H19	109.711	C7	C6	H16	106.915
C7	C6	H17	108.924	H8	C2	H9	107.449
H10	C3	H11	105.566	H12	C4	H13	106.466
H14	C5	H15	105.881	H16	C6	H17	106.547
H18	C7	H19	107.322

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.327
2	C	-0.182
3	C	-0.452
4	C	-0.367
5	C	-0.399
6	C	-0.380
7	C	-0.206
8	H	0.192
9	H	0.180
10	H	0.200
11	H	0.197
12	H	0.202
13	H	0.197
14	H	0.198
15	H	0.188
16	H	0.200
17	H	0.187
18	H	0.175
19	H	0.197

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

	x	y	z	Total
	0.322	0.833	0.927	1.287
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.119	-2.168	-0.493
y	-2.168	-45.928	-1.730
z	-0.493	-1.730	-45.458

Traceless
	x	y	z
x	1.574	-2.168	-0.493
y	-2.168	-1.140	-1.730
z	-0.493	-1.730	-0.435

Polar
3z²-r²	-0.869
x²-y²	1.809
xy	-2.168
xz	-0.493
yz	-1.730

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

	x	y	z
x	11.563	-0.422	-0.110
y	-0.422	10.794	-0.194
z	-0.110	-0.194	9.391

<r²> (average value of r²) Å²

<r²>	213.711
(<r²>)^1/2	14.619

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)