CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-309.163149
Energy at 298.15K
HF Energy	-309.163149
Nuclear repulsion energy	336.904950

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/Def2TZVPP

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	3217	2915	91.55	116.83	0.20	0.33
2	A	3205	2905	85.23	117.55	0.30	0.46
3	A	3196	2896	114.05	85.42	0.40	0.57
4	A	3188	2890	72.06	95.16	0.25	0.40
5	A	3182	2884	13.99	95.13	0.40	0.57
6	A	3175	2878	60.28	122.48	0.20	0.33
7	A	3161	2865	50.85	232.72	0.10	0.17
8	A	3152	2857	32.50	55.91	0.72	0.84
9	A	3149	2855	21.01	106.30	0.19	0.32
10	A	3138	2844	27.81	28.08	0.34	0.51
11	A	3134	2841	22.44	58.50	0.33	0.50
12	A	3123	2831	68.48	78.80	0.38	0.55
13	A	1646	1492	3.21	1.05	0.39	0.56
14	A	1635	1482	2.04	6.38	0.74	0.85
15	A	1622	1470	5.55	2.65	0.73	0.85
16	A	1615	1464	4.75	4.27	0.75	0.86
17	A	1609	1458	4.20	8.54	0.75	0.86
18	A	1597	1447	1.89	8.88	0.75	0.86
19	A	1555	1410	8.23	1.10	0.33	0.49
20	A	1532	1388	14.97	1.45	0.67	0.80
21	A	1523	1381	0.15	1.08	0.75	0.86
22	A	1519	1376	2.33	0.67	0.75	0.85
23	A	1509	1368	0.66	0.49	0.70	0.82
24	A	1485	1346	0.88	0.11	0.74	0.85
25	A	1442	1307	8.59	2.52	0.70	0.82
26	A	1425	1292	26.74	6.10	0.67	0.81
27	A	1396	1266	10.49	9.67	0.74	0.85
28	A	1378	1249	22.36	2.46	0.66	0.80
29	A	1348	1222	3.48	0.83	0.70	0.82
30	A	1306	1184	9.21	1.91	0.49	0.65
31	A	1294	1173	115.12	4.34	0.63	0.77
32	A	1240	1124	26.72	3.84	0.15	0.27
33	A	1182	1071	4.23	1.11	0.71	0.83
34	A	1119	1014	0.13	1.93	0.64	0.78
35	A	1107	1003	14.83	5.71	0.75	0.86
36	A	1094	991	12.34	8.92	0.75	0.86
37	A	1074	973	10.64	2.04	0.69	0.82
38	A	981	889	0.46	1.06	0.28	0.43
39	A	966	876	3.59	1.21	0.70	0.82
40	A	915	829	6.11	2.11	0.19	0.32
41	A	893	809	1.49	0.92	0.20	0.33
42	A	874	792	5.57	2.92	0.11	0.21
43	A	805	729	1.24	18.68	0.06	0.11
44	A	609	552	7.21	0.70	0.63	0.77
45	A	542	491	2.16	0.23	0.75	0.86
46	A	441	399	1.77	1.35	0.23	0.37
47	A	374	339	0.75	0.87	0.59	0.74
48	A	343	311	0.13	0.76	0.30	0.46
49	A	293	266	2.79	0.10	0.67	0.80
50	A	202	183	2.26	0.08	0.38	0.55
51	A	148	134	2.87	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 40827.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 37006.2 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/Def2TZVPP

A	B	C
0.11182	0.10176	0.06084

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.777	-1.199	-0.465
C2	-1.687	-0.225	-0.049
C3	-1.071	1.100	0.404
C4	0.181	1.524	-0.370
C5	1.460	0.846	0.130
C6	1.546	-0.661	-0.110
C7	0.332	-1.458	0.344
H8	-2.323	-0.053	-0.908
H9	-2.317	-0.620	0.746
H10	-1.843	1.856	0.304
H11	-0.830	1.060	1.461
H12	0.045	1.336	-1.431
H13	0.307	2.596	-0.259
H14	2.316	1.317	-0.342
H15	1.555	1.043	1.195
H16	1.680	-0.857	-1.170
H17	2.426	-1.049	0.395
H18	0.104	-1.269	1.391
H19	0.542	-2.516	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		1.3961	2.4751	2.8881	3.0883	2.4109	1.3975	1.9742	2.0430	3.3259	2.9698	2.8348	3.9519	3.9892	3.6366	2.5788	3.3203	2.0565	1.9977
C2	1.3961		1.5302	2.5792	3.3289	3.2629	2.3983	1.0820	1.0886	2.1172	2.1612	2.7109	3.4610	4.3002	3.6975	3.6042	4.2185	2.5246	3.2110
C3	2.4751	1.5302		1.5311	2.5580	3.1957	2.9181	2.1487	2.1515	1.0852	1.0855	2.1603	2.1388	3.4750	2.7433	3.7240	4.1046	2.8226	3.9627
C4	2.8881	2.5792	1.5311		1.5313	2.5895	3.0703	3.0075	3.4758	2.1583	2.1420	1.0859	1.0849	2.1458	2.1372	2.9247	3.4997	3.3025	4.1036
C5	3.0883	3.3289	2.5580	1.5313		1.5281	2.5741	4.0238	4.0980	3.4579	2.6572	2.1621	2.1315	1.0853	1.0876	2.1525	2.1436	2.8107	3.4868
C6	2.4109	3.2629	3.1957	2.5895	1.5281		1.5219	3.9966	3.9571	4.2416	3.3282	2.8257	3.4879	2.1352	2.1468	1.0854	1.0866	2.1685	2.1398
C7	1.3975	2.3983	2.9181	3.0703	2.5741	1.5219		3.2542	2.8074	3.9644	2.9900	3.3230	4.0988	3.4799	2.9117	2.1145	2.1345	1.0879	1.0828
H8	1.9742	1.0820	2.1487	3.0075	4.0238	3.9966	3.2542		1.7482	2.3120	3.0137	2.7951	3.7885	4.8702	4.5457	4.0908	5.0242	3.5574	3.9524
H9	2.0430	1.0886	2.1515	3.4758	4.0980	3.9571	2.8074	1.7482		2.5599	2.3556	3.7613	4.2704	5.1385	4.2385	4.4386	4.7757	2.5887	3.4668
H10	3.3259	2.1172	1.0852	2.1583	3.4579	4.2416	3.9644	2.3120	2.5599		1.7317	2.6162	2.3416	4.2432	3.6055	4.6838	5.1646	3.8391	4.9811
H11	2.9698	2.1612	1.0855	2.1420	2.6572	3.3282	2.9900	3.0137	2.3556	1.7317		3.0340	2.5705	3.6351	2.3998	4.1102	4.0235	2.5105	4.0174
H12	2.8348	2.7109	2.1603	1.0859	2.1621	2.8257	3.3230	2.7951	3.7613	2.6162	3.0340		1.7400	2.5185	3.0427	2.7473	3.8329	3.8410	4.2330
H13	3.9519	3.4610	2.1388	1.0849	2.1315	3.4879	4.0988	3.7885	4.2704	2.3416	2.5705	1.7400		2.3836	2.4661	3.8254	4.2668	4.2070	5.1428
H14	3.9892	4.3002	3.4750	2.1458	1.0853	2.1352	3.4799	4.8702	5.1385	4.2432	3.6351	2.5185	2.3836		1.7363	2.4111	2.4804	3.8186	4.2649
H15	3.6366	3.6975	2.7433	2.1372	1.0876	2.1468	2.9117	4.5457	4.2385	3.6055	2.3998	3.0427	2.4661	1.7363		3.0356	2.4037	2.7368	3.8192
H16	2.5788	3.6042	3.7240	2.9247	2.1525	1.0854	2.1145	4.0908	4.4386	4.6838	4.1102	2.7473	3.8254	2.4111	3.0356		1.7439	3.0348	2.4631
H17	3.3203	4.2185	4.1046	3.4997	2.1436	1.0866	2.1345	5.0242	4.7757	5.1646	4.0235	3.8329	4.2668	2.4804	2.4037	1.7439		2.5362	2.3918
H18	2.0565	2.5246	2.8226	3.3025	2.8107	2.1685	1.0879	3.5574	2.5887	3.8391	2.5105	3.8410	4.2070	3.8186	2.7368	3.0348	2.5362		1.7458
H19	1.9977	3.2110	3.9627	4.1036	3.4868	2.1398	1.0828	3.9524	3.4668	4.9811	4.0174	4.2330	5.1428	4.2649	3.8192	2.4631	2.3918	1.7458

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.445	O1	C2	H8	104.919
O1	C2	H9	110.005	O1	C7	C6	111.268
O1	C7	H18	111.058	O1	C7	H19	106.612
C2	O1	C7	118.293	C2	C3	C4	114.812
C2	C3	H10	106.861	C2	C3	H11	110.273
C3	C2	H8	109.489	C3	C2	H9	109.324
C3	C4	C5	113.288	C3	C4	H12	110.107
C3	C4	H13	108.479	C4	C3	H10	109.992
C4	C3	H11	108.695	C4	C5	C6	115.642
C4	C5	H14	108.986	C4	C5	H15	108.188
C5	C4	H12	110.243	C5	C4	H13	107.903
C5	C6	C7	115.121	C5	C6	H16	109.731
C5	C6	H17	108.962	C6	C5	H14	108.381
C6	C5	H15	109.150	C6	C7	H18	111.294
C6	C7	H19	109.319	C7	C6	H16	107.202
C7	C6	H17	108.682	H8	C2	H9	107.298
H10	C3	H11	105.830	H12	C4	H13	106.558
H14	C5	H15	106.079	H16	C6	H17	106.820
H18	C7	H19	107.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.423
2	C	0.119
3	C	-0.100
4	C	-0.075
5	C	-0.092
6	C	-0.066
7	C	0.107
8	H	0.043
9	H	0.037
10	H	0.060
11	H	0.039
12	H	0.043
13	H	0.057
14	H	0.054
15	H	0.030
16	H	0.036
17	H	0.039
18	H	0.029
19	H	0.064

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

	x	y	z	Total
	0.339	0.884	1.022	1.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.990	-2.158	-0.573
y	-2.158	-46.047	-1.859
z	-0.573	-1.859	-45.334

Traceless
	x	y	z
x	1.701	-2.158	-0.573
y	-2.158	-1.385	-1.859
z	-0.573	-1.859	-0.315

Polar
3z²-r²	-0.631
x²-y²	2.057
xy	-2.158
xz	-0.573
yz	-1.859

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

	x	y	z
x	10.954	-0.282	-0.060
y	-0.282	10.436	-0.155
z	-0.060	-0.155	9.104

<r²> (average value of r²) Å²

<r²>	210.667
(<r²>)^1/2	14.514

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)