CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.769125
Energy at 298.15K
HF Energy	-310.769125
Nuclear repulsion energy	335.478469

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2988	73.49
2	A	3099	2982	60.35
3	A	3095	2978	7.96
4	A	3090	2973	71.23
5	A	3084	2967	14.96
6	A	3080	2964	38.30
7	A	3046	2931	23.54
8	A	3046	2930	29.27
9	A	3042	2927	28.50
10	A	3026	2912	25.25
11	A	3012	2898	42.19
12	A	2994	2881	80.29
13	A	1491	1435	5.68
14	A	1481	1425	5.79
15	A	1470	1414	7.99
16	A	1464	1409	6.85
17	A	1459	1404	5.10
18	A	1446	1391	2.89
19	A	1403	1350	4.17
20	A	1388	1336	2.16
21	A	1388	1335	4.31
22	A	1379	1327	3.39
23	A	1367	1316	0.24
24	A	1343	1293	0.86
25	A	1317	1267	5.43
26	A	1305	1255	13.10
27	A	1280	1231	5.50
28	A	1259	1212	21.47
29	A	1233	1186	2.21
30	A	1197	1152	11.77
31	A	1182	1137	90.88
32	A	1134	1091	5.02
33	A	1128	1085	10.46
34	A	1059	1019	8.90
35	A	1031	992	15.20
36	A	1023	985	4.28
37	A	986	948	8.32
38	A	911	876	3.40
39	A	903	869	0.55
40	A	867	834	1.88
41	A	829	798	5.32
42	A	817	786	5.79
43	A	764	735	0.82
44	A	565	544	5.37
45	A	498	479	2.01
46	A	413	397	1.55
47	A	355	341	0.55
48	A	321	308	0.15
49	A	272	262	2.04
50	A	190	183	1.83
51	A	139	134	2.59

Unscaled Zero Point Vibrational Energy (zpe) 38386.9 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 36935.9 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.11157	0.10083	0.06079

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.821	-1.185	-0.485
C2	-1.699	-0.168	-0.044
C3	-1.026	1.127	0.412
C4	0.226	1.511	-0.379
C5	1.488	0.804	0.123
C6	1.527	-0.704	-0.105
C7	0.287	-1.459	0.355
H8	-2.343	0.031	-0.912
H9	-2.347	-0.552	0.767
H10	-1.783	1.923	0.340
H11	-0.762	1.064	1.480
H12	0.075	1.303	-1.450
H13	0.383	2.595	-0.288
H14	2.370	1.254	-0.356
H15	1.589	1.011	1.202
H16	1.652	-0.917	-1.178
H17	2.406	-1.127	0.406
H18	0.046	-1.239	1.410
H19	0.466	-2.541	0.282

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4145	2.4885	2.8933	3.1073	2.4260	1.4169	1.9938	2.0729	3.3564	2.9865	2.8149	3.9719	4.0185	3.6708	2.5821	3.3483	2.0848	2.0213
C2	1.4145		1.5291	2.5759	3.3360	3.2708	2.4024	1.0988	1.1062	2.1275	2.1715	2.6999	3.4682	4.3221	3.7087	3.6167	4.2400	2.5115	3.2296
C3	2.4885	1.5291		1.5299	2.5508	3.1841	2.9010	2.1659	2.1654	1.1006	1.1012	2.1705	2.1519	3.4845	2.7343	3.7259	4.1063	2.7827	3.9628
C4	2.8933	2.5759	1.5299		1.5302	2.5829	3.0592	3.0124	3.4907	2.1731	2.1515	1.1014	1.0998	2.1595	2.1461	2.9269	3.5106	3.2848	4.1124
C5	3.1073	3.3360	2.5508	1.5302		1.5263	2.5725	4.0426	4.1181	3.4633	2.6400	2.1719	2.1442	1.1005	1.1033	2.1641	2.1573	2.8123	3.5019
C6	2.4260	3.2708	3.1841	2.5829	1.5263		1.5223	4.0204	3.9735	4.2490	3.2979	2.8187	3.4971	2.1474	2.1573	1.1009	1.1017	2.1847	2.1562
C7	1.4169	2.4024	2.9010	3.0592	2.5725	1.5223		3.2770	2.8163	3.9653	2.9548	3.3062	4.1061	3.4939	2.9178	2.1228	2.1457	1.1046	1.0997
H8	1.9938	1.0988	2.1659	3.0124	4.0426	4.0204	3.2770		1.7766	2.3376	3.0473	2.7850	3.7942	4.9010	4.5707	4.1145	5.0627	3.5652	3.9914
H9	2.0729	1.1062	2.1654	3.4907	4.1181	3.9735	2.8163	1.7766		2.5739	2.3728	3.7709	4.2974	5.1745	4.2574	4.4619	4.8016	2.5719	3.4799
H10	3.3564	2.1275	1.1006	2.1731	3.4633	4.2490	3.9653	2.3376	2.5739		1.7546	2.6532	2.3528	4.2638	3.5980	4.7087	5.1822	3.8064	4.9995
H11	2.9865	2.1715	1.1012	2.1515	2.6400	3.2979	2.9548	3.0473	2.3728	1.7546		3.0560	2.6042	3.6357	2.3683	4.1008	3.9988	2.4414	3.9927
H12	2.8149	2.6999	2.1705	1.1014	2.1719	2.8187	3.3062	2.7850	3.7709	2.6532	3.0560		1.7642	2.5427	3.0674	2.7371	3.8450	3.8264	4.2348
H13	3.9719	3.4682	2.1519	1.0998	2.1442	3.4971	4.1061	3.7942	4.2974	2.3528	2.6042	1.7642		2.3986	2.4875	3.8394	4.2932	4.2069	5.1690
H14	4.0185	4.3221	3.4845	2.1595	1.1005	2.1474	3.4939	4.9010	5.1745	4.2638	3.6357	2.5427	2.3986		1.7598	2.4304	2.5005	3.8388	4.2942
H15	3.6708	3.7087	2.7343	2.1461	1.1033	2.1573	2.9178	4.5707	4.2574	3.5980	2.3683	3.0674	2.4875	1.7598		3.0635	2.4230	2.7359	3.8375
H16	2.5821	3.6167	3.7259	2.9269	2.1641	1.1009	2.1228	4.1145	4.4619	4.7087	4.1008	2.7371	3.8394	2.4304	3.0635		1.7668	3.0627	2.4851
H17	3.3483	4.2400	4.1063	3.5106	2.1573	1.1017	2.1457	5.0627	4.8016	5.1822	3.9988	3.8450	4.2932	2.5005	2.4230	1.7668		2.5671	2.4042
H18	2.0848	2.5115	2.7827	3.2848	2.8123	2.1847	1.1046	3.5652	2.5719	3.8064	2.4414	3.8264	4.2069	3.8388	2.7359	3.0627	2.5671		1.7737
H19	2.0213	3.2296	3.9628	4.1124	3.5019	2.1562	1.0997	3.9914	3.4799	4.9995	3.9927	4.2348	5.1690	4.2942	3.8375	2.4851	2.4042	1.7737

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.376	O1	C2	H8	104.291
O1	C2	H9	110.042	O1	C7	C6	111.204
O1	C7	H18	110.932	O1	C7	H19	106.185
C2	O1	C7	116.094	C2	C3	C4	114.724
C2	C3	H10	106.870	C2	C3	H11	110.233
C3	C2	H8	109.932	C3	C2	H9	109.468
C3	C4	C5	112.938	C3	C4	H12	110.093
C3	C4	H13	108.735	C4	C3	H10	110.339
C4	C3	H11	108.625	C4	C5	C6	115.353
C4	C5	H14	109.260	C4	C5	H15	108.064
C5	C4	H12	110.177	C5	C4	H13	108.116
C5	C6	C7	115.093	C5	C6	H16	109.857
C5	C6	H17	109.281	C6	C5	H14	108.582
C6	C5	H15	109.191	C6	C7	H18	111.544
C6	C7	H19	109.589	C7	C6	H16	106.938
C7	C6	H17	108.657	H8	C2	H9	107.359
H10	C3	H11	105.668	H12	C4	H13	106.547
H14	C5	H15	105.988	H16	C6	H17	106.670
H18	C7	H19	107.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.614
2	C	0.968
3	C	0.449
4	C	0.788
5	C	0.440
6	C	0.567
7	C	0.878
8	H	-0.397
9	H	-0.246
10	H	-0.288
11	H	-0.339
12	H	-0.301
13	H	-0.275
14	H	-0.256
15	H	-0.275
16	H	-0.274
17	H	-0.221
18	H	-0.164
19	H	-0.440

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

	x	y	z	Total
	0.395	0.885	0.951	1.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.195	-2.190	-0.574
y	-2.190	-45.903	-1.748
z	-0.574	-1.748	-45.507

Traceless
	x	y	z
x	1.510	-2.190	-0.574
y	-2.190	-1.052	-1.748
z	-0.574	-1.748	-0.458

Polar
3z²-r²	-0.917
x²-y²	1.708
xy	-2.190
xz	-0.574
yz	-1.748

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

	x	y	z
x	12.317	-0.340	-0.107
y	-0.340	11.702	-0.163
z	-0.107	-0.163	10.117

<r²> (average value of r²) Å²

<r²>	211.516
(<r²>)^1/2	14.544

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)