CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-55.472256
Energy at 298.15K
HF Energy	-55.472256
Nuclear repulsion energy	186.355632

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/CEP-121G

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	3252	2967	75.16	104.19	0.29	0.45
2	A	3244	2960	80.44	108.73	0.43	0.61
3	A	3212	2931	140.34	55.03	0.72	0.84
4	A	3201	2921	36.08	37.52	0.51	0.67
5	A	3190	2911	58.49	141.13	0.46	0.63
6	A	3180	2902	67.03	130.52	0.17	0.29
7	A	3164	2887	108.77	334.98	0.05	0.10
8	A	3150	2874	81.39	73.78	0.22	0.36
9	A	3148	2873	83.05	62.47	0.63	0.77
10	A	3141	2866	16.32	39.97	0.54	0.70
11	A	3135	2861	15.23	41.54	0.69	0.82
12	A	3122	2849	31.53	44.51	0.46	0.63
13	A	1658	1513	7.16	0.42	0.52	0.68
14	A	1649	1504	3.66	9.60	0.74	0.85
15	A	1640	1497	4.25	14.60	0.74	0.85
16	A	1637	1494	4.69	3.61	0.74	0.85
17	A	1633	1490	3.52	17.68	0.75	0.86
18	A	1619	1477	3.86	15.39	0.75	0.86
19	A	1540	1406	5.23	1.01	0.57	0.73
20	A	1526	1393	16.44	0.94	0.65	0.78
21	A	1524	1391	0.09	1.56	0.74	0.85
22	A	1517	1384	1.17	4.99	0.75	0.86
23	A	1509	1377	4.74	2.35	0.74	0.85
24	A	1498	1367	2.73	0.95	0.75	0.86
25	A	1423	1299	5.13	7.34	0.73	0.84
26	A	1417	1293	7.98	13.19	0.72	0.84
27	A	1392	1270	5.96	22.76	0.73	0.84
28	A	1372	1252	26.29	2.72	0.57	0.73
29	A	1348	1230	2.20	1.38	0.75	0.86
30	A	1307	1193	5.89	2.73	0.46	0.63
31	A	1279	1167	82.20	5.65	0.48	0.65
32	A	1228	1120	48.37	8.11	0.47	0.64
33	A	1206	1100	6.76	1.93	0.74	0.85
34	A	1129	1030	4.84	6.95	0.71	0.83
35	A	1115	1018	14.25	5.38	0.70	0.82
36	A	1089	993	15.80	16.50	0.75	0.86
37	A	1075	981	18.77	6.34	0.74	0.85
38	A	984	898	0.48	1.06	0.29	0.45
39	A	965	881	4.02	1.56	0.71	0.83
40	A	907	827	3.39	2.90	0.20	0.33
41	A	896	818	2.27	2.71	0.12	0.22
42	A	867	791	12.11	2.39	0.35	0.52
43	A	797	727	2.21	27.36	0.07	0.13
44	A	597	544	10.72	1.31	0.70	0.82
45	A	537	490	2.94	0.35	0.75	0.86
46	A	429	391	2.80	1.61	0.28	0.43
47	A	361	329	1.30	1.05	0.54	0.70
48	A	336	307	0.29	0.86	0.26	0.41
49	A	289	263	5.43	0.08	0.57	0.72
50	A	197	179	3.82	0.08	0.64	0.78
51	A	135	123	5.70	0.07	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 40881.6 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 37304.5 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/CEP-121G

A	B	C
0.10904	0.09878	0.05914

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.699	-1.272	-0.462
C2	-1.711	-0.331	-0.052
C3	-1.167	1.038	0.411
C4	0.068	1.541	-0.376
C5	1.407	0.956	0.136
C6	1.616	-0.552	-0.124
C7	0.472	-1.455	0.359
H8	-2.332	-0.211	-0.930
H9	-2.319	-0.776	0.734
H10	-1.981	1.754	0.314
H11	-0.919	1.007	1.471
H12	-0.053	1.323	-1.435
H13	0.118	2.624	-0.282
H14	2.228	1.499	-0.329
H15	1.481	1.151	1.208
H16	1.736	-0.727	-1.191
H17	2.540	-0.870	0.358
H18	0.238	-1.281	1.409
H19	0.747	-2.497	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		1.4413	2.5129	2.9160	3.1234	2.4474	1.4419	2.0027	2.0741	3.3761	2.9963	2.8452	3.9839	4.0324	3.6616	2.5996	3.3653	2.0928	2.0240
C2	1.4413		1.5437	2.6018	3.3781	3.3345	2.4895	1.0827	1.0894	2.1333	2.1759	2.7196	3.4820	4.3518	3.7372	3.6518	4.3043	2.6140	3.2898
C3	2.5129	1.5437		1.5481	2.5898	3.2489	2.9840	2.1717	2.1735	1.0886	1.0886	2.1751	2.1553	3.5050	2.7671	3.7560	4.1690	2.8884	4.0230
C4	2.9160	2.6018	1.5481		1.5487	2.6148	3.1111	3.0221	3.5070	2.1727	2.1611	1.0881	1.0883	2.1613	2.1579	2.9306	3.5296	3.3427	4.1415
C5	3.1234	3.3781	2.5898	1.5487		1.5441	2.5958	4.0595	4.1527	3.4857	2.6826	2.1765	2.1491	1.0886	1.0912	2.1681	2.1596	2.8263	3.5171
C6	2.4474	3.3345	3.2489	2.6148	1.5441		1.5357	4.0434	4.0338	4.2947	3.3766	2.8314	3.5144	2.1498	2.1658	1.0872	1.0899	2.1866	2.1626
C7	1.4419	2.4895	2.9840	3.1111	2.5958	1.5357		3.3276	2.8970	4.0395	3.0391	3.3487	4.1442	3.5049	2.9206	2.1286	2.1495	1.0902	1.0830
H8	2.0027	1.0827	2.1717	3.0221	4.0595	4.0434	3.3276		1.7581	2.3516	3.0405	2.7929	3.8020	4.9070	4.5784	4.1091	5.0823	3.6361	4.0118
H9	2.0741	1.0894	2.1735	3.5070	4.1527	4.0338	2.8970	1.7581		2.5867	2.3840	3.7749	4.3049	5.1947	4.2871	4.4895	4.8748	2.6923	3.5496
H10	3.3761	2.1333	1.0886	2.1727	3.4857	4.2947	4.0395	2.3516	2.5867		1.7386	2.6391	2.3493	4.2659	3.6260	4.7156	5.2273	3.9151	5.0512
H11	2.9963	2.1759	1.0886	2.1611	2.6826	3.3766	3.0391	3.0405	2.3840	1.7386		3.0489	2.6003	3.6588	2.4189	4.1404	4.0900	2.5643	4.0684
H12	2.8452	2.7196	2.1751	1.0881	2.1765	2.8314	3.3487	2.7929	3.7749	2.6391	3.0489		1.7467	2.5415	3.0605	2.7318	3.8399	3.8668	4.2501
H13	3.9839	3.4820	2.1553	1.0883	2.1491	3.5144	4.1442	3.8020	4.3049	2.3493	2.6003	1.7467		2.3918	2.4992	3.8301	4.2985	4.2563	5.1862
H14	4.0324	4.3518	3.5050	2.1613	1.0886	2.1498	3.5049	4.9070	5.1947	4.2659	3.6588	2.5415	2.3918		1.7433	2.4368	2.4853	3.8347	4.3002
H15	3.6616	3.7372	2.7671	2.1579	1.0912	2.1658	2.9206	4.5784	4.2871	3.6260	2.4189	3.0605	2.4992	1.7433		3.0564	2.4341	2.7379	3.8427
H16	2.5996	3.6518	3.7560	2.9306	2.1681	1.0872	2.1286	4.1091	4.4895	4.7156	4.1404	2.7318	3.8301	2.4368	3.0564		1.7504	3.0514	2.4862
H17	3.3653	4.3043	4.1690	3.5296	2.1596	1.0899	2.1495	5.0823	4.8748	5.2273	4.0900	3.8399	4.2985	2.4853	2.4341	1.7504		2.5641	2.4241
H18	2.0928	2.6140	2.8884	3.3427	2.8263	2.1866	1.0902	3.6361	2.6923	3.9151	2.5643	3.8668	4.2563	3.8347	2.7379	3.0514	2.5641		1.7574
H19	2.0240	3.2898	4.0230	4.1415	3.5171	2.1626	1.0830	4.0118	3.5496	5.0512	4.0684	4.2501	5.1862	4.3002	3.8427	2.4862	2.4241	1.7574

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.633	O1	C2	H8	104.120
O1	C2	H9	109.300	O1	C7	C6	110.519
O1	C7	H18	110.719	O1	C7	H19	105.685
C2	O1	C7	119.410	C2	C3	C4	114.606
C2	C3	H10	107.002	C2	C3	H11	110.303
C3	C2	H8	110.326	C3	C2	H9	110.075
C3	C4	C5	113.504	C3	C4	H12	109.971
C3	C4	H13	108.417	C4	C3	H10	109.754
C4	C3	H11	108.841	C4	C5	C6	115.434
C4	C5	H14	108.820	C4	C5	H15	108.410
C5	C4	H12	110.036	C5	C4	H13	107.900
C5	C6	C7	114.884	C5	C6	H16	109.743
C5	C6	H17	108.924	C6	C5	H14	108.237
C6	C5	H15	109.335	C6	C7	H18	111.636
C6	C7	H19	110.145	C7	C6	H16	107.255
C7	C6	H17	108.720	H8	C2	H9	108.070
H10	C3	H11	105.978	H12	C4	H13	106.756
H14	C5	H15	106.217	H16	C6	H17	107.026
H18	C7	H19	107.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.463
2	C	-0.049
3	C	-0.300
4	C	-0.230
5	C	-0.264
6	C	-0.231
7	C	-0.052
8	H	0.150
9	H	0.123
10	H	0.147
11	H	0.128
12	H	0.138
13	H	0.135
14	H	0.135
15	H	0.116
16	H	0.137
17	H	0.125
18	H	0.108
19	H	0.149

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

	x	y	z	Total
	0.355	1.271	1.444	1.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.142	-2.756	-0.733
y	-2.756	-47.121	-2.740
z	-0.733	-2.740	-45.901

Traceless
	x	y	z
x	3.369	-2.756	-0.733
y	-2.756	-2.600	-2.740
z	-0.733	-2.740	-0.769

Polar
3z²-r²	-1.538
x²-y²	3.979
xy	-2.756
xz	-0.733
yz	-2.740

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

	x	y	z
x	10.432	-0.383	0.007
y	-0.383	9.701	-0.147
z	0.007	-0.147	8.755

<r²> (average value of r²) Å²

<r²>	178.080
(<r²>)^1/2	13.345

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)