CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-309.081741
Energy at 298.15K
HF Energy	-309.081741
Nuclear repulsion energy	335.792715

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/aug-cc-pVDZ

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	3233	2944	86.49	115.20	0.22	0.36
2	A	3223	2935	82.98	110.73	0.34	0.51
3	A	3210	2923	117.22	73.65	0.49	0.66
4	A	3202	2916	60.69	83.57	0.31	0.47
5	A	3196	2910	17.91	100.06	0.47	0.64
6	A	3189	2904	64.02	133.80	0.16	0.27
7	A	3171	2888	56.48	301.99	0.07	0.12
8	A	3162	2879	43.14	50.05	0.72	0.84
9	A	3160	2877	33.44	107.04	0.15	0.26
10	A	3150	2868	23.75	25.46	0.47	0.64
11	A	3143	2862	27.03	42.71	0.38	0.55
12	A	3137	2857	62.35	80.48	0.36	0.53
13	A	1628	1483	3.53	0.69	0.48	0.65
14	A	1617	1472	2.63	5.10	0.74	0.85
15	A	1604	1461	5.60	1.61	0.72	0.84
16	A	1598	1455	5.21	3.86	0.75	0.86
17	A	1591	1449	4.36	7.88	0.75	0.86
18	A	1579	1438	1.89	7.72	0.75	0.86
19	A	1541	1403	8.15	1.09	0.40	0.58
20	A	1520	1384	10.57	1.45	0.71	0.83
21	A	1515	1380	0.39	0.37	0.73	0.84
22	A	1508	1374	5.67	0.47	0.59	0.74
23	A	1496	1362	1.12	0.37	0.66	0.80
24	A	1467	1336	1.00	0.06	0.68	0.81
25	A	1428	1301	8.74	2.03	0.69	0.82
26	A	1414	1287	23.85	4.59	0.66	0.79
27	A	1386	1262	8.03	8.24	0.73	0.84
28	A	1367	1245	25.77	2.22	0.64	0.78
29	A	1338	1219	3.01	0.88	0.65	0.79
30	A	1298	1182	8.10	1.93	0.40	0.57
31	A	1285	1170	108.61	4.08	0.59	0.74
32	A	1229	1119	25.60	4.25	0.14	0.25
33	A	1187	1081	4.05	0.89	0.74	0.85
34	A	1116	1016	3.64	4.97	0.73	0.84
35	A	1103	1005	13.99	3.59	0.73	0.84
36	A	1093	995	10.27	7.86	0.75	0.86
37	A	1065	970	10.89	1.64	0.67	0.80
38	A	975	887	0.90	1.27	0.24	0.38
39	A	964	878	3.08	0.76	0.70	0.82
40	A	913	832	5.17	1.56	0.22	0.35
41	A	892	812	3.22	1.59	0.14	0.25
42	A	870	792	5.40	4.36	0.09	0.16
43	A	806	734	1.15	19.26	0.05	0.10
44	A	606	552	7.04	0.66	0.59	0.74
45	A	539	491	2.14	0.18	0.75	0.86
46	A	439	400	1.82	1.48	0.21	0.35
47	A	375	341	0.72	0.93	0.58	0.73
48	A	344	313	0.13	0.81	0.31	0.47
49	A	291	265	2.81	0.10	0.71	0.83
50	A	202	184	2.21	0.10	0.33	0.49
51	A	149	136	3.14	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 40755.7 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 37112.2 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/aug-cc-pVDZ

A	B	C
0.11122	0.10110	0.06053

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.787	-1.200	-0.469
C2	-1.694	-0.215	-0.050
C3	-1.066	1.106	0.406
C4	0.189	1.526	-0.370
C5	1.468	0.840	0.127
C6	1.546	-0.670	-0.110
C7	0.326	-1.462	0.348
H8	-2.330	-0.038	-0.916
H9	-2.330	-0.611	0.749
H10	-1.839	1.872	0.309
H11	-0.822	1.062	1.470
H12	0.050	1.340	-1.438
H13	0.321	2.604	-0.255
H14	2.331	1.308	-0.353
H15	1.570	1.042	1.198
H16	1.679	-0.871	-1.175
H17	2.428	-1.065	0.401
H18	0.094	-1.266	1.399
H19	0.531	-2.528	0.256

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4034	2.4828	2.8972	3.0990	2.4183	1.4048	1.9824	2.0528	3.3392	2.9799	2.8445	3.9675	4.0025	3.6552	2.5861	3.3329	2.0670	2.0059
C2	1.4034		1.5323	2.5844	3.3383	3.2717	2.4062	1.0887	1.0950	2.1225	2.1682	2.7179	3.4709	4.3136	3.7135	3.6160	4.2324	2.5301	3.2232
C3	2.4828	1.5323		1.5342	2.5635	3.2005	2.9213	2.1572	2.1593	1.0921	1.0921	2.1682	2.1457	3.4864	2.7532	3.7347	4.1134	2.8215	3.9719
C4	2.8972	2.5844	1.5342		1.5344	2.5948	3.0759	3.0144	3.4875	2.1659	2.1500	1.0925	1.0916	2.1529	2.1449	2.9353	3.5101	3.3073	4.1161
C5	3.0990	3.3383	2.5635	1.5344		1.5312	2.5795	4.0351	4.1135	3.4688	2.6642	2.1700	2.1380	1.0921	1.0944	2.1606	2.1507	2.8189	3.4985
C6	2.4183	3.2717	3.2005	2.5948	1.5312		1.5245	4.0081	3.9701	4.2534	3.3320	2.8357	3.4985	2.1422	2.1547	1.0920	1.0933	2.1773	2.1478
C7	1.4048	2.4062	2.9213	3.0759	2.5795	1.5245		3.2669	2.8174	3.9746	2.9907	3.3339	4.1097	3.4903	2.9221	2.1218	2.1400	1.0942	1.0894
H8	1.9824	1.0887	2.1572	3.0144	4.0351	4.0081	3.2669		1.7602	2.3214	3.0290	2.7991	3.8001	4.8831	4.5652	4.1028	5.0418	3.5696	3.9688
H9	2.0528	1.0950	2.1593	3.4875	4.1135	3.9701	2.8174	1.7602		2.5686	2.3650	3.7752	4.2858	5.1592	4.2598	4.4549	4.7922	2.5942	3.4787
H10	3.3392	2.1225	1.0921	2.1659	3.4688	4.2534	3.9746	2.3214	2.5686		1.7427	2.6270	2.3491	4.2590	3.6193	4.7014	5.1802	3.8435	4.9971
H11	2.9799	2.1682	1.0921	2.1500	2.6642	3.3320	2.9907	3.0290	2.3650	1.7427		3.0483	2.5804	3.6500	2.4076	4.1219	4.0281	2.5031	4.0234
H12	2.8445	2.7179	2.1682	1.0925	2.1700	2.8357	3.3339	2.7991	3.7752	2.6270	3.0483		1.7516	2.5254	3.0570	2.7591	3.8495	3.8529	4.2498
H13	3.9675	3.4709	2.1457	1.0916	2.1380	3.4985	4.1097	3.8001	4.2858	2.3491	2.5804	1.7516		2.3930	2.4719	3.8424	4.2809	4.2149	5.1609
H14	4.0025	4.3136	3.4864	2.1529	1.0921	2.1422	3.4903	4.8831	5.1592	4.2590	3.6500	2.5254	2.3930		1.7477	2.4179	2.4916	3.8341	4.2804
H15	3.6552	3.7135	2.7532	2.1449	1.0944	2.1547	2.9221	4.5652	4.2598	3.6193	2.4076	3.0570	2.4719	1.7477		3.0498	2.4099	2.7473	3.8351
H16	2.5861	3.6160	3.7347	2.9353	2.1606	1.0920	2.1218	4.1028	4.4549	4.7014	4.1219	2.7591	3.8424	2.4179	3.0498		1.7557	3.0493	2.4726
H17	3.3329	4.2324	4.1134	3.5101	2.1507	1.0933	2.1400	5.0418	4.7922	5.1802	4.0281	3.8495	4.2809	2.4916	2.4099	1.7557		2.5462	2.4000
H18	2.0670	2.5301	2.8215	3.3073	2.8189	2.1773	1.0942	3.5696	2.5942	3.8435	2.5031	3.8529	4.2149	3.8341	2.7473	3.0493	2.5462		1.7573
H19	2.0059	3.2232	3.9719	4.1161	3.4985	2.1478	1.0894	3.9688	3.4787	4.9971	4.0234	4.2498	5.1609	4.2804	3.8351	2.4726	2.4000	1.7573

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.429	O1	C2	H8	104.698
O1	C2	H9	109.891	O1	C7	C6	111.226
O1	C7	H18	111.001	O1	C7	H19	106.390
C2	O1	C7	117.934	C2	C3	C4	114.865
C2	C3	H10	106.751	C2	C3	H11	110.284
C3	C2	H8	109.621	C3	C2	H9	109.420
C3	C4	C5	113.315	C3	C4	H12	110.129
C3	C4	H13	108.422	C4	C3	H10	109.975
C4	C3	H11	108.725	C4	C5	C6	115.652
C4	C5	H14	108.949	C4	C5	H15	108.199
C5	C4	H12	110.259	C5	C4	H13	107.817
C5	C6	C7	115.165	C5	C6	H16	109.770
C5	C6	H17	108.913	C6	C5	H14	108.330
C6	C5	H15	109.169	C6	C7	H18	111.436
C6	C7	H19	109.386	C7	C6	H16	107.217
C7	C6	H17	108.544	H8	C2	H9	107.423
H10	C3	H11	105.858	H12	C4	H13	106.635
H14	C5	H15	106.131	H16	C6	H17	106.914
H18	C7	H19	107.181

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.929
2	C	0.989
3	C	0.078
4	C	0.464
5	C	0.168
6	C	0.218
7	C	0.880
8	H	-0.268
9	H	-0.156
10	H	-0.120
11	H	-0.204
12	H	-0.169
13	H	-0.115
14	H	-0.118
15	H	-0.140
16	H	-0.119
17	H	-0.078
18	H	-0.068
19	H	-0.312

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

	x	y	z	Total
	0.355	0.907	1.047	1.430
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.239	-2.213	-0.595
y	-2.213	-46.303	-1.896
z	-0.595	-1.896	-45.541

Traceless
	x	y	z
x	1.683	-2.213	-0.595
y	-2.213	-1.413	-1.896
z	-0.595	-1.896	-0.270

Polar
3z²-r²	-0.540
x²-y²	2.064
xy	-2.213
xz	-0.595
yz	-1.896

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

	x	y	z
x	11.291	-0.282	-0.061
y	-0.282	10.787	-0.148
z	-0.061	-0.148	9.367

<r²> (average value of r²) Å²

<r²>	211.881
(<r²>)^1/2	14.556

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)