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	-55.612963
Energy at 298.15K
HF Energy	-55.612963
Nuclear repulsion energy	187.632723

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	3256	2941	104.97	104.28	0.28	0.43
2	A	3243	2930	100.01	113.79	0.37	0.54
3	A	3228	2916	149.30	67.78	0.61	0.75
4	A	3219	2908	48.08	47.56	0.43	0.61
5	A	3210	2900	51.28	129.50	0.47	0.64
6	A	3203	2894	65.15	148.20	0.14	0.24
7	A	3189	2881	73.29	289.98	0.09	0.17
8	A	3177	2871	69.69	68.95	0.37	0.54
9	A	3175	2869	62.50	53.23	0.40	0.58
10	A	3168	2862	14.25	34.52	0.75	0.86
11	A	3158	2853	33.67	28.44	0.61	0.75
12	A	3155	2851	58.39	80.37	0.44	0.61
13	A	1658	1498	2.63	0.74	0.62	0.77
14	A	1646	1487	0.83	8.86	0.75	0.85
15	A	1635	1477	4.47	3.64	0.65	0.79
16	A	1627	1470	3.86	6.56	0.75	0.86
17	A	1620	1464	4.12	13.56	0.75	0.86
18	A	1608	1452	1.52	13.23	0.75	0.86
19	A	1561	1410	14.00	2.30	0.47	0.64
20	A	1540	1391	21.71	3.96	0.74	0.85
21	A	1532	1384	0.04	1.20	0.73	0.84
22	A	1526	1378	11.16	0.39	0.70	0.83
23	A	1511	1365	2.78	0.61	0.63	0.78
24	A	1480	1337	0.54	0.32	0.69	0.82
25	A	1441	1302	7.46	4.34	0.69	0.82
26	A	1423	1286	26.65	9.85	0.71	0.83
27	A	1395	1261	7.10	16.76	0.74	0.85
28	A	1377	1244	28.24	3.01	0.70	0.82
29	A	1347	1217	3.72	1.56	0.74	0.85
30	A	1306	1180	8.17	2.40	0.54	0.70
31	A	1294	1169	122.45	5.59	0.69	0.82
32	A	1238	1119	25.14	4.13	0.21	0.34
33	A	1181	1067	4.88	1.48	0.73	0.84
34	A	1115	1007	0.32	3.65	0.66	0.80
35	A	1105	998	17.82	8.52	0.74	0.85
36	A	1092	986	11.30	12.26	0.75	0.86
37	A	1069	966	10.87	2.41	0.68	0.81
38	A	975	880	0.82	1.41	0.33	0.49
39	A	964	871	3.41	1.46	0.73	0.84
40	A	914	826	6.60	2.24	0.21	0.35
41	A	891	805	2.16	1.28	0.20	0.33
42	A	870	786	5.96	3.24	0.12	0.22
43	A	803	725	1.30	19.66	0.07	0.13
44	A	605	546	7.91	0.97	0.63	0.77
45	A	536	485	2.04	0.31	0.75	0.86
46	A	436	394	1.95	1.33	0.22	0.36
47	A	371	335	0.69	0.87	0.62	0.77
48	A	337	305	0.08	0.73	0.24	0.38
49	A	288	260	3.55	0.10	0.62	0.77
50	A	200	180	2.87	0.07	0.65	0.78
51	A	148	134	3.00	0.05	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 41021.8 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 37059.1 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
0.11055	0.10046	0.06017

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	-0.784	-1.200	-0.479
C2	-1.699	-0.223	-0.042
C3	-1.073	1.112	0.406
C4	0.187	1.529	-0.378
C5	1.471	0.847	0.132
C6	1.555	-0.671	-0.107
C7	0.326	-1.467	0.348
H8	-2.350	-0.054	-0.894
H9	-2.314	-0.626	0.765
H10	-1.845	1.874	0.302
H11	-0.831	1.079	1.467
H12	0.051	1.331	-1.440
H13	0.316	2.605	-0.275
H14	2.334	1.316	-0.340
H15	1.565	1.048	1.201
H16	1.692	-0.869	-1.168
H17	2.434	-1.063	0.405
H18	0.090	-1.272	1.395
H19	0.531	-2.530	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		1.4083	2.4930	2.8982	3.1062	2.4264	1.4100	1.9840	2.0544	3.3444	2.9977	2.8332	3.9662	4.0083	3.6594	2.5912	3.3402	2.0693	2.0093
C2	1.4083		1.5414	2.5961	3.3507	3.2851	2.4086	1.0853	1.0919	2.1302	2.1742	2.7265	3.4809	4.3266	3.7166	3.6315	4.2413	2.5229	3.2221
C3	2.4930	1.5414		1.5414	2.5733	3.2172	2.9354	2.1632	2.1660	1.0891	1.0890	2.1724	2.1504	3.4935	2.7562	3.7489	4.1273	2.8315	3.9828
C4	2.8982	2.5961	1.5414		1.5417	2.6047	3.0859	3.0342	3.4938	2.1699	2.1544	1.0890	1.0888	2.1577	2.1502	2.9400	3.5186	3.3163	4.1224
C5	3.1062	3.3507	2.5733	1.5417		1.5384	2.5904	4.0578	4.1110	3.4761	2.6714	2.1740	2.1432	1.0891	1.0911	2.1644	2.1555	2.8268	3.5072
C6	2.4264	3.2851	3.2172	2.6047	1.5384		1.5328	4.0303	3.9662	4.2663	3.3513	2.8370	3.5063	2.1465	2.1595	1.0885	1.0905	2.1822	2.1531
C7	1.4100	2.4086	2.9354	3.0859	2.5904	1.5328		3.2710	2.8025	3.9849	3.0126	3.3322	4.1196	3.4993	2.9301	2.1263	2.1471	1.0910	1.0862
H8	1.9840	1.0853	2.1632	3.0342	4.0578	4.0303	3.2710		1.7554	2.3242	3.0275	2.8249	3.8161	4.9108	4.5744	4.1324	5.0586	3.5600	3.9683
H9	2.0544	1.0919	2.1660	3.4938	4.1110	3.9662	2.8025	1.7554		2.5858	2.3667	3.7800	4.2948	5.1569	4.2472	4.4552	4.7820	2.5678	3.4608
H10	3.3444	2.1302	1.0891	2.1699	3.4761	4.2663	3.9849	2.3242	2.5858		1.7374	2.6308	2.3535	4.2641	3.6220	4.7115	5.1909	3.8519	5.0041
H11	2.9977	2.1742	1.0890	2.1544	2.6714	3.3513	3.0126	3.0275	2.3667	1.7374		3.0483	2.5847	3.6515	2.4107	4.1362	4.0468	2.5262	4.0432
H12	2.8332	2.7265	2.1724	1.0890	2.1740	2.8370	3.3322	2.8249	3.7800	2.6308	3.0483		1.7463	2.5343	3.0573	2.7589	3.8493	3.8492	4.2445
H13	3.9662	3.4809	2.1504	1.0888	2.1432	3.5063	4.1196	3.8161	4.2948	2.3535	2.5847	1.7463		2.3949	2.4826	3.8422	4.2896	4.2278	5.1669
H14	4.0083	4.3266	3.4935	2.1577	1.0891	2.1465	3.4993	4.9108	5.1569	4.2641	3.6515	2.5343	2.3949		1.7423	2.4233	2.4943	3.8391	4.2888
H15	3.6594	3.7166	2.7562	2.1502	1.0911	2.1595	2.9301	4.5744	4.2472	3.6220	2.4107	3.0573	2.4826	1.7423		3.0501	2.4170	2.7557	3.8421
H16	2.5912	3.6315	3.7489	2.9400	2.1644	1.0885	2.1263	4.1324	4.4552	4.7115	4.1362	2.7589	3.8422	2.4233	3.0501		1.7502	3.0494	2.4767
H17	3.3402	4.2413	4.1273	3.5186	2.1555	1.0905	2.1471	5.0586	4.7820	5.1909	4.0468	3.8493	4.2896	2.4943	2.4170	1.7502		2.5533	2.4080
H18	2.0693	2.5229	2.8315	3.3163	2.8268	2.1822	1.0910	3.5600	2.5678	3.8519	2.5262	3.8492	4.2278	3.8391	2.7557	3.0494	2.5533		1.7534
H19	2.0093	3.2221	3.9828	4.1224	3.5072	2.1531	1.0862	3.9683	3.4608	5.0041	4.0432	4.2445	5.1669	4.2888	3.8421	2.4767	2.4080	1.7534

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.305	O1	C2	H8	104.694
O1	C2	H9	109.867	O1	C7	C6	111.010
O1	C7	H18	111.016	O1	C7	H19	106.486
C2	O1	C7	117.439	C2	C3	C4	114.728
C2	C3	H10	106.890	C2	C3	H11	110.313
C3	C2	H8	109.662	C3	C2	H9	109.492
C3	C4	C5	113.162	C3	C4	H12	110.173
C3	C4	H13	108.462	C4	C3	H10	109.961
C4	C3	H11	108.760	C4	C5	C6	115.484
C4	C5	H14	108.993	C4	C5	H15	108.290
C5	C4	H12	110.280	C5	C4	H13	107.886
C5	C6	C7	115.016	C5	C6	H16	109.774
C5	C6	H17	108.961	C6	C5	H14	108.344
C6	C5	H15	109.235	C6	C7	H18	111.435
C6	C7	H19	109.409	C7	C6	H16	107.205
C7	C6	H17	108.695	H8	C2	H9	107.471
H10	C3	H11	105.813	H12	C4	H13	106.623
H14	C5	H15	106.094	H16	C6	H17	106.878
H18	C7	H19	107.279

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.439
2	C	-0.094
3	C	-0.350
4	C	-0.291
5	C	-0.326
6	C	-0.277
7	C	-0.103
8	H	0.158
9	H	0.142
10	H	0.184
11	H	0.147
12	H	0.159
13	H	0.171
14	H	0.173
15	H	0.137
16	H	0.149
17	H	0.157
18	H	0.127
19	H	0.175

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

	x	y	z	Total
	0.339	0.936	1.132	1.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.772	-2.388	-0.649
y	-2.388	-46.058	-2.074
z	-0.649	-2.074	-45.411

Traceless
	x	y	z
x	1.962	-2.388	-0.649
y	-2.388	-1.466	-2.074
z	-0.649	-2.074	-0.496

Polar
3z²-r²	-0.993
x²-y²	2.286
xy	-2.388
xz	-0.649
yz	-2.074

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

	x	y	z
x	10.468	-0.316	-0.046
y	-0.316	9.941	-0.158
z	-0.046	-0.158	8.863

<r²> (average value of r²) Å²

<r²>	175.811
(<r²>)^1/2	13.259

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)