CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-310.906263
Energy at 298.15K
HF Energy	-310.906263
Nuclear repulsion energy	333.752070

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3027	3027	125.16
2	A	3022	3022	37.47
3	A	3018	3018	17.02
4	A	3005	3005	48.00
5	A	3000	3000	80.93
6	A	2999	2999	13.17
7	A	2977	2977	18.45
8	A	2973	2973	32.97
9	A	2967	2967	29.82
10	A	2956	2956	23.52
11	A	2933	2933	48.79
12	A	2900	2900	91.65
13	A	1482	1482	4.03
14	A	1470	1470	1.45
15	A	1464	1464	2.79
16	A	1458	1458	3.63
17	A	1454	1454	2.44
18	A	1441	1441	1.31
19	A	1392	1392	7.20
20	A	1374	1374	14.85
21	A	1362	1362	0.65
22	A	1358	1358	2.08
23	A	1352	1352	1.24
24	A	1334	1334	0.78
25	A	1303	1303	2.42
26	A	1287	1287	6.74
27	A	1260	1260	2.52
28	A	1242	1242	13.75
29	A	1215	1215	1.70
30	A	1178	1178	3.18
31	A	1133	1133	54.99
32	A	1102	1102	70.82
33	A	1088	1088	6.13
34	A	1026	1026	2.22
35	A	1010	1010	8.29
36	A	985	985	12.90
37	A	967	967	14.22
38	A	889	889	0.15
39	A	882	882	2.78
40	A	835	835	2.16
41	A	812	812	3.24
42	A	797	797	5.58
43	A	742	742	1.17
44	A	556	556	4.61
45	A	494	494	1.86
46	A	408	408	1.31
47	A	351	351	0.51
48	A	318	318	0.12
49	A	270	270	1.80
50	A	187	187	1.54
51	A	136	136	2.03

Unscaled Zero Point Vibrational Energy (zpe) 37594.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37594.2 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(2df,p)

A	B	C
0.11011	0.09987	0.06010

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.815	-1.197	-0.491
C2	-1.704	-0.186	-0.037
C3	-1.044	1.134	0.410
C4	0.217	1.520	-0.387
C5	1.488	0.820	0.132
C6	1.542	-0.697	-0.106
C7	0.299	-1.468	0.356
H8	-2.360	0.002	-0.899
H9	-2.340	-0.571	0.785
H10	-1.807	1.922	0.327
H11	-0.781	1.084	1.478
H12	0.071	1.297	-1.454
H13	0.365	2.607	-0.309
H14	2.372	1.281	-0.333
H15	1.572	1.020	1.213
H16	1.662	-0.899	-1.181
H17	2.429	-1.114	0.397
H18	0.062	-1.250	1.413
H19	0.488	-2.550	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		1.4212	2.5098	2.9085	3.1241	2.4400	1.4253	1.9978	2.0848	3.3738	3.0133	2.8162	3.9872	4.0402	3.6766	2.5884	3.3639	2.0968	2.0301
C2	1.4212		1.5424	2.5933	3.3512	3.2871	2.4105	1.0994	1.1077	2.1416	2.1812	2.7130	3.4872	4.3427	3.7084	3.6266	4.2580	2.5206	3.2392
C3	2.5098	1.5424		1.5405	2.5661	3.2102	2.9287	2.1747	2.1744	1.1004	1.1007	2.1784	2.1618	3.4991	2.7389	3.7403	4.1368	2.8133	3.9916
C4	2.9085	2.5933	1.5405		1.5410	2.5982	3.0805	3.0349	3.5048	2.1836	2.1597	1.1005	1.0997	2.1696	2.1559	2.9285	3.5283	3.3077	4.1333
C5	3.1241	3.3512	2.5661	1.5410		1.5365	2.5885	4.0670	4.1249	3.4801	2.6516	2.1795	2.1558	1.1003	1.1029	2.1708	2.1676	2.8218	3.5184
C6	2.4400	3.2871	3.2102	2.5982	1.5365		1.5344	4.0429	3.9852	4.2738	3.3285	2.8205	3.5131	2.1567	2.1653	1.1006	1.1017	2.1922	2.1668
C7	1.4253	2.4105	2.9287	3.0805	2.5885	1.5344		3.2872	2.8202	3.9913	2.9897	3.3126	4.1298	3.5115	2.9234	2.1319	2.1593	1.1048	1.1006
H8	1.9978	1.0994	2.1747	3.0349	4.0670	4.0429	3.2872		1.7782	2.3442	3.0516	2.8103	3.8167	4.9352	4.5785	4.1318	5.0851	3.5747	4.0013
H9	2.0848	1.1077	2.1744	3.5048	4.1249	3.9852	2.8202	1.7782		2.5899	2.3765	3.7835	4.3147	5.1852	4.2450	4.4711	4.8152	2.5741	3.4881
H10	3.3738	2.1416	1.1004	2.1836	3.4801	4.2738	3.9913	2.3442	2.5899		1.7552	2.6632	2.3656	4.2800	3.6087	4.7194	5.2124	3.8391	5.0265
H11	3.0133	2.1812	1.1007	2.1597	2.6516	3.3285	2.9897	3.0516	2.3765	1.7552		3.0611	2.6135	3.6421	2.3694	4.1202	4.0378	2.4828	4.0308
H12	2.8162	2.7130	2.1784	1.1005	2.1795	2.8205	3.3126	2.8103	3.7835	2.6632	3.0611		1.7650	2.5602	3.0735	2.7256	3.8470	3.8353	4.2400
H13	3.9872	3.4872	2.1618	1.0997	2.1558	3.5131	4.1298	3.8167	4.3147	2.3656	2.6135	1.7650		2.4058	2.5088	3.8391	4.3134	4.2356	5.1920
H14	4.0402	4.3427	3.4991	2.1696	1.1003	2.1567	3.5115	4.9352	5.1852	4.2800	3.6421	2.5602	2.4058		1.7604	2.4450	2.5046	3.8463	4.3130
H15	3.6766	3.7084	2.7389	2.1559	1.1029	2.1653	2.9234	4.5785	4.2450	3.6087	2.3694	3.0735	2.5088	1.7604		3.0702	2.4401	2.7342	3.8456
H16	2.5884	3.6266	3.7403	2.9285	2.1708	1.1006	2.1319	4.1318	4.4711	4.7194	4.1202	2.7256	3.8391	2.4450	3.0702		1.7680	3.0682	2.4978
H17	3.3639	4.2580	4.1368	3.5283	2.1676	1.1017	2.1593	5.0851	4.8152	5.2124	4.0378	3.8470	4.3134	2.5046	2.4401	1.7680		2.5790	2.4169
H18	2.0968	2.5206	2.8133	3.3077	2.8218	2.1922	1.1048	3.5747	2.5741	3.8391	2.4828	3.8353	4.2356	3.8463	2.7342	3.0682	2.5790		1.7754
H19	2.0301	3.2392	3.9916	4.1333	3.5184	2.1668	1.1006	4.0013	3.4881	5.0265	4.0308	4.2400	5.1920	4.3130	3.8456	2.4978	2.4169	1.7754

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.688	O1	C2	H8	104.126
O1	C2	H9	110.442	O1	C7	C6	111.007
O1	C7	H18	111.314	O1	C7	H19	106.266
C2	O1	C7	115.740	C2	C3	C4	114.533
C2	C3	H10	107.071	C2	C3	H11	110.111
C3	C2	H8	109.674	C3	C2	H9	109.173
C3	C4	C5	112.763	C3	C4	H12	110.028
C3	C4	H13	108.782	C4	C3	H10	110.442
C4	C3	H11	108.564	C4	C5	C6	115.185
C4	C5	H14	109.320	C4	C5	H15	108.113
C5	C4	H12	110.082	C5	C4	H13	108.290
C5	C6	C7	114.900	C5	C6	H16	109.703
C5	C6	H17	109.383	C6	C5	H14	108.624
C6	C5	H15	109.142	C6	C7	H18	111.283
C6	C7	H19	109.539	C7	C6	H16	106.854
C7	C6	H17	108.886	H8	C2	H9	107.349
H10	C3	H11	105.764	H12	C4	H13	106.686
H14	C5	H15	106.073	H16	C6	H17	106.791
H18	C7	H19	107.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.249
2	C	-0.064
3	C	-0.224
4	C	-0.184
5	C	-0.193
6	C	-0.189
7	C	-0.072
8	H	0.108
9	H	0.086
10	H	0.099
11	H	0.100
12	H	0.106
13	H	0.095
14	H	0.095
15	H	0.094
16	H	0.108
17	H	0.091
18	H	0.089
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
	0.333	0.769	0.826	1.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.428	-1.958	-0.477
y	-1.958	-44.994	-1.520
z	-0.477	-1.520	-44.492

Traceless
	x	y	z
x	1.315	-1.958	-0.477
y	-1.958	-1.035	-1.520
z	-0.477	-1.520	-0.281

Polar
3z²-r²	-0.561
x²-y²	1.567
xy	-1.958
xz	-0.477
yz	-1.520

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

	x	y	z
x	11.147	-0.393	-0.064
y	-0.393	10.499	-0.195
z	-0.064	-0.195	8.958

<r²> (average value of r²) Å²

<r²>	212.905
(<r²>)^1/2	14.591

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B97D3/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)