CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-309.145055
Energy at 298.15K
HF Energy	-309.145055
Nuclear repulsion energy	336.627272

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/TZVP

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	84.56	113.91	0.22	0.36
2	A	3218	2924	81.25	121.23	0.32	0.49
3	A	3205	2912	118.71	68.34	0.51	0.68
4	A	3197	2905	59.02	77.19	0.30	0.47
5	A	3191	2899	22.30	110.21	0.42	0.59
6	A	3184	2893	61.01	130.21	0.17	0.30
7	A	3169	2879	50.29	250.43	0.09	0.17
8	A	3160	2871	36.78	61.63	0.69	0.82
9	A	3158	2869	28.14	99.19	0.18	0.31
10	A	3145	2858	29.00	30.51	0.36	0.53
11	A	3141	2854	23.36	53.83	0.37	0.54
12	A	3132	2846	67.12	78.42	0.40	0.57
13	A	1649	1498	3.59	1.06	0.46	0.63
14	A	1636	1487	1.86	7.58	0.75	0.85
15	A	1624	1476	6.35	3.10	0.73	0.84
16	A	1617	1470	4.79	5.60	0.75	0.86
17	A	1612	1465	4.80	10.55	0.75	0.86
18	A	1598	1452	2.12	10.90	0.75	0.86
19	A	1558	1416	9.44	1.42	0.52	0.69
20	A	1535	1395	17.03	2.94	0.70	0.82
21	A	1526	1387	0.08	1.25	0.75	0.86
22	A	1522	1383	3.79	0.74	0.75	0.85
23	A	1511	1373	0.90	0.59	0.72	0.83
24	A	1485	1349	0.37	0.24	0.69	0.82
25	A	1445	1313	7.82	3.57	0.69	0.82
26	A	1427	1297	24.82	8.41	0.70	0.83
27	A	1398	1270	8.40	13.52	0.74	0.85
28	A	1381	1255	22.74	2.68	0.68	0.81
29	A	1350	1226	3.59	1.12	0.71	0.83
30	A	1309	1190	7.34	2.04	0.54	0.70
31	A	1293	1175	118.26	4.84	0.64	0.78
32	A	1240	1127	27.93	4.03	0.18	0.31
33	A	1182	1074	4.48	1.48	0.71	0.83
34	A	1121	1018	0.47	2.01	0.63	0.77
35	A	1107	1006	14.96	7.49	0.75	0.86
36	A	1093	993	13.53	10.97	0.75	0.86
37	A	1074	976	10.63	2.53	0.70	0.82
38	A	981	891	0.45	1.14	0.29	0.44
39	A	967	879	4.10	1.55	0.70	0.82
40	A	915	831	6.61	2.13	0.22	0.37
41	A	893	811	1.55	0.98	0.21	0.35
42	A	874	794	6.35	2.60	0.14	0.24
43	A	805	731	1.39	17.68	0.07	0.13
44	A	609	553	7.43	0.89	0.64	0.78
45	A	541	492	2.21	0.30	0.75	0.86
46	A	440	400	1.98	1.39	0.22	0.36
47	A	374	340	0.71	0.87	0.61	0.75
48	A	342	311	0.12	0.79	0.27	0.42
49	A	293	266	3.38	0.11	0.67	0.80
50	A	202	184	2.66	0.07	0.54	0.70
51	A	148	135	3.25	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 40902.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 37164.3 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 HF/TZVP

A	B	C
0.11171	0.10154	0.06076

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.781	-1.199	-0.467
C2	-1.690	-0.222	-0.047
C3	-1.069	1.103	0.404
C4	0.184	1.523	-0.372
C5	1.462	0.844	0.131
C6	1.546	-0.664	-0.110
C7	0.330	-1.459	0.345
H8	-2.329	-0.050	-0.904
H9	-2.317	-0.616	0.752
H10	-1.839	1.863	0.302
H11	-0.827	1.066	1.462
H12	0.049	1.330	-1.433
H13	0.312	2.596	-0.265
H14	2.321	1.314	-0.340
H15	1.557	1.041	1.197
H16	1.680	-0.859	-1.170
H17	2.426	-1.054	0.396
H18	0.102	-1.268	1.392
H19	0.539	-2.518	0.251

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.3987	2.4780	2.8892	3.0923	2.4144	1.4003	1.9760	2.0457	3.3292	2.9750	2.8313	3.9539	3.9940	3.6406	2.5823	3.3242	2.0596	1.9996
C2	1.3987		1.5314	2.5810	3.3322	3.2666	2.4006	1.0825	1.0894	2.1190	2.1633	2.7115	3.4631	4.3049	3.6992	3.6092	4.2222	2.5253	3.2137
C3	2.4780	1.5314		1.5321	2.5591	3.1976	2.9200	2.1511	2.1530	1.0861	1.0863	2.1616	2.1401	3.4769	2.7435	3.7265	4.1070	2.8237	3.9651
C4	2.8892	2.5810	1.5321		1.5323	2.5894	3.0704	3.0119	3.4775	2.1592	2.1432	1.0865	1.0858	2.1474	2.1394	2.9241	3.5010	3.3029	4.1038
C5	3.0923	3.3322	2.5591	1.5323		1.5289	2.5753	4.0301	4.0988	3.4591	2.6571	2.1632	2.1331	1.0862	1.0885	2.1540	2.1450	2.8109	3.4882
C6	2.4144	3.2666	3.1976	2.5894	1.5289		1.5228	4.0025	3.9584	4.2439	3.3303	2.8227	3.4889	2.1364	2.1486	1.0861	1.0876	2.1694	2.1406
C7	1.4003	2.4006	2.9200	3.0704	2.5753	1.5228		3.2574	2.8076	3.9673	2.9933	3.3194	4.1005	3.4818	2.9130	2.1161	2.1353	1.0887	1.0833
H8	1.9760	1.0825	2.1511	3.0119	4.0301	4.0025	3.2574		1.7497	2.3139	3.0163	2.7995	3.7922	4.8784	4.5499	4.0986	5.0302	3.5587	3.9555
H9	2.0457	1.0894	2.1530	3.4775	4.0988	3.9584	2.8076	1.7497		2.5642	2.3566	3.7626	4.2730	5.1408	4.2369	4.4422	4.7762	2.5862	3.4678
H10	3.3292	2.1190	1.0861	2.1592	3.4591	4.2439	3.9673	2.3139	2.5642		1.7334	2.6185	2.3416	4.2447	3.6061	4.6863	5.1676	3.8417	4.9847
H11	2.9750	2.1633	1.0863	2.1432	2.6571	3.3303	2.9933	3.0163	2.3566	1.7334		3.0355	2.5726	3.6353	2.3980	4.1130	4.0257	2.5129	4.0216
H12	2.8313	2.7115	2.1616	1.0865	2.1632	2.8227	3.3194	2.7995	3.7626	2.6185	3.0355		1.7420	2.5215	3.0450	2.7433	3.8317	3.8386	4.2288
H13	3.9539	3.4631	2.1401	1.0858	2.1331	3.4889	4.1005	3.7922	4.2730	2.3416	2.5726	1.7420		2.3847	2.4703	3.8249	4.2696	4.2095	5.1446
H14	3.9940	4.3049	3.4769	2.1474	1.0862	2.1364	3.4818	4.8784	5.1408	4.2447	3.6353	2.5215	2.3847		1.7379	2.4128	2.4822	3.8197	4.2669
H15	3.6406	3.6992	2.7435	2.1394	1.0885	2.1486	2.9130	4.5499	4.2369	3.6061	2.3980	3.0450	2.4703	1.7379		3.0382	2.4060	2.7366	3.8212
H16	2.5823	3.6092	3.7265	2.9241	2.1540	1.0861	2.1161	4.0986	4.4422	4.6863	4.1130	2.7433	3.8249	2.4128	3.0382		1.7456	3.0367	2.4642
H17	3.3242	4.2222	4.1070	3.5010	2.1450	1.0876	2.1353	5.0302	4.7762	5.1676	4.0257	3.8317	4.2696	2.4822	2.4060	1.7456		2.5368	2.3923
H18	2.0596	2.5253	2.8237	3.3029	2.8109	2.1694	1.0887	3.5587	2.5862	3.8417	2.5129	3.8386	4.2095	3.8197	2.7366	3.0367	2.5368		1.7478
H19	1.9996	3.2137	3.9651	4.1038	3.4882	2.1406	1.0833	3.9555	3.4678	4.9847	4.0216	4.2288	5.1446	4.2669	3.8212	2.4642	2.3923	1.7478

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.422	O1	C2	H8	104.855
O1	C2	H9	109.988	O1	C7	C6	111.311
O1	C7	H18	111.061	O1	C7	H19	106.545
C2	O1	C7	118.108	C2	C3	C4	114.813
C2	C3	H10	106.874	C2	C3	H11	110.306
C3	C2	H8	109.564	C3	C2	H9	109.313
C3	C4	C5	113.255	C3	C4	H12	110.105
C3	C4	H13	108.460	C4	C3	H10	109.940
C4	C3	H11	108.673	C4	C5	C6	115.532
C4	C5	H14	108.999	C4	C5	H15	108.245
C5	C4	H12	110.224	C5	C4	H13	107.916
C5	C6	C7	115.106	C5	C6	H16	109.750
C5	C6	H17	108.966	C6	C5	H14	108.371
C6	C5	H15	109.193	C6	C7	H18	111.256
C6	C7	H19	109.293	C7	C6	H16	107.226
C7	C6	H17	108.628	H8	C2	H9	107.343
H10	C3	H11	105.858	H12	C4	H13	106.624
H14	C5	H15	106.097	H16	C6	H17	106.846
H18	C7	H19	107.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.346
2	C	0.006
3	C	-0.176
4	C	-0.124
5	C	-0.166
6	C	-0.118
7	C	-0.000
8	H	0.079
9	H	0.067
10	H	0.099
11	H	0.071
12	H	0.073
13	H	0.088
14	H	0.087
15	H	0.067
16	H	0.069
17	H	0.074
18	H	0.054
19	H	0.095

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

	x	y	z	Total
	0.365	0.961	1.125	1.524
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.896	-2.346	-0.668
y	-2.346	-46.147	-2.044
z	-0.668	-2.044	-45.506

Traceless
	x	y	z
x	1.930	-2.346	-0.668
y	-2.346	-1.446	-2.044
z	-0.668	-2.044	-0.484

Polar
3z²-r²	-0.968
x²-y²	2.251
xy	-2.346
xz	-0.668
yz	-2.044

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

	x	y	z
x	10.646	-0.300	-0.055
y	-0.300	10.137	-0.154
z	-0.055	-0.154	8.950

<r²> (average value of r²) Å²

<r²>	210.961
(<r²>)^1/2	14.524

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HF/TZVP

States and conformations

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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)