CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-308.910950
Energy at 298.15K
HF Energy	-308.910950
Nuclear repulsion energy	334.606487

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/6-31G

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	3278	2960	54.82	100.84	0.30	0.46
2	A	3270	2952	60.78	114.99	0.42	0.59
3	A	3237	2922	101.78	48.55	0.74	0.85
4	A	3227	2913	20.78	30.03	0.55	0.71
5	A	3215	2902	48.45	151.57	0.40	0.57
6	A	3207	2895	44.17	130.05	0.19	0.31
7	A	3195	2885	103.03	223.44	0.07	0.13
8	A	3183	2874	56.56	51.15	0.70	0.83
9	A	3182	2873	46.56	111.44	0.32	0.49
10	A	3176	2868	13.56	33.08	0.49	0.66
11	A	3172	2864	12.45	40.60	0.73	0.84
12	A	3160	2853	22.10	48.74	0.45	0.62
13	A	1679	1516	6.26	2.21	0.27	0.43
14	A	1671	1509	3.20	15.22	0.74	0.85
15	A	1660	1499	4.37	21.15	0.75	0.86
16	A	1654	1494	4.44	2.99	0.68	0.81
17	A	1651	1490	3.28	20.96	0.75	0.86
18	A	1639	1480	3.85	19.17	0.74	0.85
19	A	1562	1411	1.75	0.81	0.72	0.84
20	A	1546	1396	10.10	1.09	0.67	0.80
21	A	1541	1392	0.43	1.00	0.75	0.86
22	A	1531	1382	0.68	6.88	0.75	0.86
23	A	1524	1376	7.92	3.41	0.74	0.85
24	A	1520	1373	0.26	3.52	0.75	0.86
25	A	1443	1303	4.38	10.51	0.75	0.85
26	A	1439	1299	5.28	14.11	0.72	0.84
27	A	1412	1275	6.44	24.96	0.74	0.85
28	A	1391	1256	21.10	3.89	0.60	0.75
29	A	1367	1234	2.15	1.17	0.74	0.85
30	A	1330	1201	4.88	2.37	0.47	0.63
31	A	1289	1164	71.44	3.82	0.41	0.58
32	A	1235	1115	58.75	7.16	0.53	0.69
33	A	1208	1091	6.07	2.62	0.75	0.86
34	A	1146	1035	0.38	1.55	0.48	0.65
35	A	1128	1018	16.82	9.03	0.74	0.85
36	A	1097	991	20.61	8.01	0.74	0.85
37	A	1086	980	14.51	12.42	0.75	0.86
38	A	1001	904	0.24	0.86	0.30	0.46
39	A	978	883	5.38	2.27	0.72	0.84
40	A	915	826	3.75	4.39	0.18	0.31
41	A	907	819	1.35	1.36	0.17	0.29
42	A	875	790	10.56	2.33	0.59	0.74
43	A	806	728	2.23	23.81	0.09	0.17
44	A	607	548	11.24	1.41	0.74	0.85
45	A	551	497	3.21	0.37	0.75	0.86
46	A	440	397	2.80	1.51	0.33	0.49
47	A	369	334	1.75	1.02	0.54	0.70
48	A	346	312	0.38	0.82	0.34	0.51
49	A	297	268	5.39	0.08	0.66	0.79
50	A	201	182	4.05	0.08	0.50	0.66
51	A	139	125	5.81	0.05	0.63	0.77

Unscaled Zero Point Vibrational Energy (zpe) 41339.2 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 37325.2 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 HF/6-31G

A	B	C
0.11059	0.10014	0.06002

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.656	-1.274	-0.459
C2	-1.690	-0.372	-0.052
C3	-1.189	1.000	0.410
C4	0.023	1.528	-0.374
C5	1.369	0.984	0.137
C6	1.620	-0.507	-0.124
C7	0.511	-1.434	0.356
H8	-2.309	-0.269	-0.931
H9	-2.287	-0.834	0.728
H10	-2.019	1.695	0.317
H11	-0.939	0.974	1.467
H12	-0.091	1.303	-1.431
H13	0.046	2.610	-0.287
H14	2.174	1.550	-0.323
H15	1.434	1.178	1.206
H16	1.742	-0.677	-1.188
H17	2.553	-0.797	0.353
H18	0.275	-1.268	1.404
H19	0.809	-2.466	0.242

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4309	2.4916	2.8842	3.0909	2.4248	1.4324	1.9915	2.0646	3.3574	2.9735	2.8112	3.9507	4.0004	3.6269	2.5769	3.3445	2.0829	2.0145
C2	1.4309		1.5316	2.5783	3.3511	3.3130	2.4773	1.0799	1.0860	2.1249	2.1641	2.6943	3.4583	4.3238	3.7075	3.6278	4.2833	2.6049	3.2733
C3	2.4916	1.5316		1.5376	2.5725	3.2315	2.9687	2.1590	2.1611	1.0866	1.0865	2.1643	2.1457	3.4855	2.7470	3.7356	4.1513	2.8763	4.0036
C4	2.8842	2.5783	1.5376		1.5386	2.5982	3.0890	2.9963	3.4833	2.1631	2.1503	1.0858	1.0861	2.1509	2.1469	2.9111	3.5117	3.3228	4.1167
C5	3.0909	3.3511	2.5725	1.5386		1.5341	2.5748	4.0296	4.1260	3.4666	2.6637	2.1656	2.1387	1.0864	1.0886	2.1569	2.1495	2.8057	3.4967
C6	2.4248	3.3130	3.2315	2.5982	1.5341		1.5228	4.0179	4.0121	4.2758	3.3569	2.8124	3.4956	2.1401	2.1547	1.0851	1.0875	2.1726	2.1516
C7	1.4324	2.4773	2.9687	3.0890	2.5748	1.5228		3.3116	2.8857	4.0234	3.0219	3.3232	4.1210	3.4832	2.8979	2.1156	2.1392	1.0868	1.0804
H8	1.9915	1.0799	2.1590	2.9963	4.0296	4.0179	3.3116		1.7526	2.3444	3.0284	2.7637	3.7747	4.8758	4.5467	4.0798	5.0566	3.6236	3.9908
H9	2.0646	1.0860	2.1611	3.4833	4.1260	4.0121	2.8857	1.7526		2.5757	2.3736	3.7480	4.2821	5.1665	4.2578	4.4646	4.8550	2.6857	3.5333
H10	3.3574	2.1249	1.0866	2.1631	3.4666	4.2758	4.0234	2.3444	2.5757		1.7343	2.6318	2.3385	4.2440	3.6029	4.6943	5.2071	3.9012	5.0311
H11	2.9735	2.1641	1.0865	2.1503	2.6637	3.3569	3.0219	3.0284	2.3736	1.7343		3.0368	2.5928	3.6367	2.3960	4.1185	4.0705	2.5500	4.0479
H12	2.8112	2.6943	2.1643	1.0858	2.1656	2.8124	3.3232	2.7637	3.7480	2.6318	3.0368		1.7424	2.5331	3.0484	2.7086	3.8186	3.8440	4.2204
H13	3.9507	3.4583	2.1457	1.0861	2.1387	3.4956	4.1210	3.7747	4.2821	2.3385	2.5928	1.7424		2.3772	2.4909	3.8067	4.2781	4.2366	5.1603
H14	4.0004	4.3238	3.4855	2.1509	1.0864	2.1401	3.4832	4.8758	5.1665	4.2440	3.6367	2.5331	2.3772		1.7390	2.4277	2.4722	3.8118	4.2796
H15	3.6269	3.7075	2.7470	2.1469	1.0886	2.1547	2.8979	4.5467	4.2578	3.6029	2.3960	3.0484	2.4909	1.7390		3.0444	2.4251	2.7139	3.8212
H16	2.5769	3.6278	3.7356	2.9111	2.1569	1.0851	2.1156	4.0798	4.4646	4.6943	4.1185	2.7086	3.8067	2.4277	3.0444		1.7461	3.0369	2.4741
H17	3.3445	4.2833	4.1513	3.5117	2.1495	1.0875	2.1392	5.0566	4.8550	5.2071	4.0705	3.8186	4.2781	2.4722	2.4251	1.7461		2.5523	2.4168
H18	2.0829	2.6049	2.8763	3.3228	2.8057	2.1726	1.0868	3.6236	2.6857	3.9012	2.5500	3.8440	4.2366	3.8118	2.7139	3.0369	2.5523		1.7522
H19	2.0145	3.2733	4.0036	4.1167	3.4967	2.1516	1.0804	3.9908	3.5333	5.0311	4.0479	4.2204	5.1603	4.2796	3.8212	2.4741	2.4168	1.7522

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.459	O1	C2	H8	104.096
O1	C2	H9	109.465	O1	C7	C6	110.239
O1	C7	H18	110.802	O1	C7	H19	105.737
C2	O1	C7	119.815	C2	C3	C4	114.294
C2	C3	H10	107.280	C2	C3	H11	110.349
C3	C2	H8	110.336	C3	C2	H9	110.136
C3	C4	C5	113.493	C3	C4	H12	109.984
C3	C4	H13	108.509	C4	C3	H10	109.846
C4	C3	H11	108.842	C4	C5	C6	115.466
C4	C5	H14	108.824	C4	C5	H15	108.389
C5	C4	H12	110.012	C5	C4	H13	107.898
C5	C6	C7	114.769	C5	C6	H16	109.683
C5	C6	H17	108.958	C6	C5	H14	108.291
C6	C5	H15	109.306	C6	C7	H18	111.636
C6	C7	H19	110.335	C7	C6	H16	107.243
C7	C6	H17	108.936	H8	C2	H9	108.033
H10	C3	H11	105.893	H12	C4	H13	106.685
H14	C5	H15	106.170	H16	C6	H17	106.967
H18	C7	H19	107.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.724
2	C	0.061
3	C	-0.362
4	C	-0.293
5	C	-0.303
6	C	-0.301
7	C	0.029
8	H	0.174
9	H	0.145
10	H	0.164
11	H	0.155
12	H	0.168
13	H	0.155
14	H	0.157
15	H	0.143
16	H	0.173
17	H	0.147
18	H	0.136
19	H	0.177

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

	x	y	z	Total
	0.292	1.221	1.416	1.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.904	-2.589	-0.620
y	-2.589	-47.087	-2.683
z	-0.620	-2.683	-45.917

Traceless
	x	y	z
x	3.598	-2.589	-0.620
y	-2.589	-2.676	-2.683
z	-0.620	-2.683	-0.922

Polar
3z²-r²	-1.844
x²-y²	4.183
xy	-2.589
xz	-0.620
yz	-2.683

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

	x	y	z
x	9.824	-0.379	0.027
y	-0.379	9.095	-0.145
z	0.027	-0.145	8.173

<r²> (average value of r²) Å²

<r²>	213.092
(<r²>)^1/2	14.598

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HF/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)