CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-309.120947
Energy at 298.15K
HF Energy	-309.120947
Nuclear repulsion energy	336.443380

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3229	2934	86.17	111.74	0.25	0.40
2	A	3217	2922	83.90	122.10	0.35	0.52
3	A	3202	2909	124.93	68.64	0.54	0.70
4	A	3194	2902	58.28	70.34	0.37	0.54
5	A	3187	2895	27.99	127.49	0.37	0.54
6	A	3180	2889	62.86	116.96	0.22	0.36
7	A	3164	2875	53.95	255.43	0.11	0.19
8	A	3156	2868	41.17	67.13	0.63	0.77
9	A	3154	2865	34.32	77.71	0.25	0.39
10	A	3143	2856	26.23	26.90	0.49	0.65
11	A	3138	2851	24.07	47.81	0.44	0.61
12	A	3130	2844	65.05	74.45	0.45	0.62
13	A	1646	1496	3.53	0.95	0.63	0.77
14	A	1634	1484	1.48	9.15	0.75	0.85
15	A	1620	1472	5.31	3.52	0.67	0.81
16	A	1614	1466	4.48	5.79	0.75	0.86
17	A	1608	1461	4.42	11.44	0.75	0.86
18	A	1595	1449	1.96	12.12	0.75	0.86
19	A	1554	1412	8.96	1.58	0.42	0.59
20	A	1533	1392	17.08	3.38	0.72	0.84
21	A	1524	1385	0.11	1.33	0.74	0.85
22	A	1519	1380	4.60	0.69	0.75	0.86
23	A	1508	1370	0.65	0.58	0.70	0.82
24	A	1480	1345	0.38	0.19	0.72	0.84
25	A	1442	1310	8.06	3.74	0.70	0.82
26	A	1426	1295	28.39	8.61	0.70	0.83
27	A	1396	1269	8.73	14.36	0.74	0.85
28	A	1379	1253	24.85	3.09	0.71	0.83
29	A	1347	1224	3.69	1.23	0.74	0.85
30	A	1308	1188	11.16	2.24	0.53	0.69
31	A	1296	1177	114.23	4.56	0.70	0.83
32	A	1238	1124	22.40	3.19	0.21	0.35
33	A	1183	1075	4.45	1.39	0.72	0.83
34	A	1119	1017	0.25	2.49	0.64	0.78
35	A	1108	1006	16.67	7.37	0.75	0.86
36	A	1095	994	11.24	9.93	0.75	0.86
37	A	1072	974	10.19	2.05	0.67	0.80
38	A	978	889	0.60	1.21	0.30	0.46
39	A	966	878	3.87	1.37	0.72	0.84
40	A	916	832	6.33	2.05	0.22	0.36
41	A	894	812	1.86	1.01	0.23	0.37
42	A	872	792	5.79	2.75	0.14	0.24
43	A	805	732	1.34	17.71	0.07	0.13
44	A	609	553	7.89	0.89	0.65	0.79
45	A	541	491	2.28	0.28	0.75	0.86
46	A	441	400	1.94	1.28	0.24	0.39
47	A	375	340	0.74	0.87	0.63	0.77
48	A	343	311	0.11	0.72	0.30	0.47
49	A	292	265	3.31	0.10	0.60	0.75
50	A	203	184	2.71	0.08	0.52	0.69
51	A	149	135	2.91	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 40859.2 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 37120.6 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 HF/6-311G**

A	B	C
0.11156	0.10150	0.06075

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.749	-1.205	-0.475
C2	-1.685	-0.260	-0.043
C3	-1.097	1.083	0.403
C4	0.150	1.526	-0.374
C5	1.444	0.873	0.132
C6	1.562	-0.635	-0.106
C7	0.359	-1.455	0.344
H8	-2.336	-0.107	-0.895
H9	-2.294	-0.676	0.761
H10	-1.883	1.827	0.296
H11	-0.855	1.057	1.463
H12	0.020	1.329	-1.435
H13	0.257	2.602	-0.268
H14	2.294	1.362	-0.339
H15	1.532	1.075	1.199
H16	1.703	-0.829	-1.166
H17	2.451	-1.005	0.404
H18	0.122	-1.271	1.391
H19	0.585	-2.511	0.247

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.3983	2.4757	2.8773	3.0819	2.4095	1.4004	1.9753	2.0475	3.3280	2.9807	2.8169	3.9440	3.9836	3.6341	2.5756	3.3247	2.0606	2.0018
C2	1.3983		1.5330	2.5823	3.3325	3.2698	2.3993	1.0835	1.0906	2.1241	2.1662	2.7147	3.4668	4.3070	3.6981	3.6145	4.2261	2.5188	3.2103
C3	2.4757	1.5330		1.5344	2.5638	3.2068	2.9270	2.1536	2.1575	1.0874	1.0879	2.1646	2.1428	3.4818	2.7468	3.7361	4.1164	2.8292	3.9717
C4	2.8773	2.5823	1.5344		1.5346	2.5952	3.0731	3.0202	3.4796	2.1619	2.1459	1.0877	1.0871	2.1498	2.1414	2.9299	3.5071	3.3071	4.1074
C5	3.0819	3.3325	2.5638	1.5346		1.5313	2.5771	4.0380	4.0942	3.4648	2.6630	2.1661	2.1352	1.0875	1.0898	2.1563	2.1479	2.8160	3.4932
C6	2.4095	3.2698	3.2068	2.5952	1.5313		1.5239	4.0129	3.9524	4.2538	3.3420	2.8291	3.4945	2.1394	2.1514	1.0874	1.0888	2.1727	2.1444
C7	1.4004	2.3993	2.9270	3.0731	2.5771	1.5239		3.2586	2.7962	3.9753	3.0063	3.3210	4.1047	3.4847	2.9170	2.1160	2.1403	1.0900	1.0843
H8	1.9753	1.0835	2.1536	3.0202	4.0380	4.0129	3.2586		1.7519	2.3165	3.0184	2.8112	3.8026	4.8892	4.5549	4.1123	5.0409	3.5534	3.9524
H9	2.0475	1.0906	2.1575	3.4796	4.0942	3.9524	2.7962	1.7519		2.5787	2.3589	3.7673	4.2793	5.1385	4.2298	4.4396	4.7690	2.5662	3.4527
H10	3.3280	2.1241	1.0874	2.1619	3.4648	4.2538	3.9753	2.3165	2.5787		1.7353	2.6205	2.3451	4.2501	3.6113	4.6961	5.1780	3.8492	4.9916
H11	2.9807	2.1662	1.0879	2.1459	2.6630	3.3420	3.0063	3.0184	2.3589	1.7353		3.0398	2.5736	3.6407	2.4016	4.1249	4.0373	2.5254	4.0355
H12	2.8169	2.7147	2.1646	1.0877	2.1661	2.8291	3.3210	2.8112	3.7673	2.6205	3.0398		1.7440	2.5248	3.0482	2.7497	3.8390	3.8415	4.2300
H13	3.9440	3.4668	2.1428	1.0871	2.1352	3.4945	4.1047	3.8026	4.2793	2.3451	2.5736	1.7440		2.3856	2.4720	3.8304	4.2749	4.2160	5.1499
H14	3.9836	4.3070	3.4818	2.1498	1.0875	2.1394	3.4847	4.8892	5.1385	4.2501	3.6407	2.5248	2.3856		1.7400	2.4154	2.4854	3.8263	4.2733
H15	3.6341	3.6981	2.7468	2.1414	1.0898	2.1514	2.9170	4.5549	4.2298	3.6113	2.4016	3.0482	2.4720	1.7400		3.0415	2.4086	2.7438	3.8293
H16	2.5756	3.6145	3.7361	2.9299	2.1563	1.0874	2.1160	4.1123	4.4396	4.6961	4.1249	2.7497	3.8304	2.4154	3.0415		1.7484	3.0392	2.4648
H17	3.3247	4.2261	4.1164	3.5071	2.1479	1.0888	2.1403	5.0409	4.7690	5.1780	4.0373	3.8390	4.2749	2.4854	2.4086	1.7484		2.5434	2.4028
H18	2.0606	2.5188	2.8292	3.3071	2.8160	2.1727	1.0900	3.5534	2.5662	3.8492	2.5254	3.8415	4.2160	3.8263	2.7438	3.0392	2.5434		1.7502
H19	2.0018	3.2103	3.9717	4.1074	3.4932	2.1444	1.0843	3.9524	3.4527	4.9916	4.0355	4.2300	5.1499	4.2733	3.8293	2.4648	2.4028	1.7502

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.172	O1	C2	H8	104.774
O1	C2	H9	110.086	O1	C7	C6	110.901
O1	C7	H18	111.056	O1	C7	H19	106.657
C2	O1	C7	118.024	C2	C3	C4	114.676
C2	C3	H10	107.077	C2	C3	H11	110.331
C3	C2	H8	109.593	C3	C2	H9	109.487
C3	C4	C5	113.316	C3	C4	H12	110.120
C3	C4	H13	108.443	C4	C3	H10	109.922
C4	C3	H11	108.639	C4	C5	C6	115.664
C4	C5	H14	108.957	C4	C5	H15	108.170
C5	C4	H12	110.225	C5	C4	H13	107.850
C5	C6	C7	115.027	C5	C6	H16	109.699
C5	C6	H17	108.950	C6	C5	H14	108.366
C6	C5	H15	109.169	C6	C7	H18	111.370
C6	C7	H19	109.451	C7	C6	H16	107.076
C7	C6	H17	108.869	H8	C2	H9	107.378
H10	C3	H11	105.829	H12	C4	H13	106.625
H14	C5	H15	106.100	H16	C6	H17	106.913
H18	C7	H19	107.215

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.495
2	C	0.137
3	C	-0.274
4	C	-0.173
5	C	-0.194
6	C	-0.171
7	C	0.086
8	H	0.086
9	H	0.077
10	H	0.100
11	H	0.094
12	H	0.101
13	H	0.096
14	H	0.096
15	H	0.085
16	H	0.098
17	H	0.086
18	H	0.072
19	H	0.093

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

	x	y	z	Total
	0.287	0.877	1.086	1.425
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.821	-2.200	-0.561
y	-2.200	-46.136	-1.992
z	-0.561	-1.992	-45.507

Traceless
	x	y	z
x	2.000	-2.200	-0.561
y	-2.200	-1.472	-1.992
z	-0.561	-1.992	-0.528

Polar
3z²-r²	-1.057
x²-y²	2.314
xy	-2.200
xz	-0.561
yz	-1.992

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

	x	y	z
x	10.417	-0.308	-0.059
y	-0.308	9.837	-0.170
z	-0.059	-0.170	8.687

<r²> (average value of r²) Å²

<r²>	211.098
(<r²>)^1/2	14.529

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HF/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: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)