CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.745383
Energy at 298.15K
HF Energy	-310.745383
Nuclear repulsion energy	335.524364

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2989	74.07
2	A	3102	2983	55.51
3	A	3098	2979	9.20
4	A	3093	2974	67.61
5	A	3087	2969	15.94
6	A	3084	2965	35.38
7	A	3049	2932	15.51
8	A	3049	2932	36.24
9	A	3045	2928	27.56
10	A	3029	2913	24.78
11	A	3015	2900	41.59
12	A	2996	2881	78.94
13	A	1491	1434	5.76
14	A	1481	1424	5.98
15	A	1469	1413	8.14
16	A	1464	1407	6.99
17	A	1459	1403	5.18
18	A	1446	1390	2.91
19	A	1404	1350	4.18
20	A	1389	1335	1.11
21	A	1388	1335	5.33
22	A	1379	1326	3.50
23	A	1367	1315	0.24
24	A	1343	1291	0.98
25	A	1317	1267	5.67
26	A	1305	1255	14.08
27	A	1280	1231	5.74
28	A	1260	1212	22.47
29	A	1233	1186	2.27
30	A	1198	1152	15.35
31	A	1185	1139	86.61
32	A	1135	1092	3.87
33	A	1129	1086	9.73
34	A	1060	1019	8.77
35	A	1033	994	15.10
36	A	1023	984	4.15
37	A	986	948	7.79
38	A	912	877	3.46
39	A	904	869	0.53
40	A	868	835	1.79
41	A	830	798	5.27
42	A	818	786	5.82
43	A	765	736	0.78
44	A	565	544	5.32
45	A	497	478	2.06
46	A	412	396	1.55
47	A	354	341	0.57
48	A	320	308	0.15
49	A	272	261	2.02
50	A	190	183	1.81
51	A	140	134	2.60

Unscaled Zero Point Vibrational Energy (zpe) 38413.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 36938.4 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.11160	0.10086	0.06081

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.822	-1.183	-0.485
C2	-1.699	-0.166	-0.043
C3	-1.025	1.129	0.412
C4	0.228	1.510	-0.379
C5	1.489	0.803	0.123
C6	1.526	-0.706	-0.104
C7	0.285	-1.459	0.354
H8	-2.343	0.032	-0.911
H9	-2.346	-0.550	0.768
H10	-1.781	1.925	0.339
H11	-0.761	1.066	1.480
H12	0.077	1.303	-1.450
H13	0.386	2.595	-0.288
H14	2.372	1.251	-0.357
H15	1.591	1.010	1.202
H16	1.652	-0.919	-1.177
H17	2.404	-1.130	0.408
H18	0.044	-1.239	1.410
H19	0.463	-2.542	0.281

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4137	2.4882	2.8927	3.1069	2.4257	1.4162	1.9933	2.0724	3.3556	2.9873	2.8143	3.9713	4.0178	3.6709	2.5825	3.3479	2.0844	2.0207
C2	1.4137		1.5291	2.5758	3.3354	3.2698	2.4006	1.0989	1.1062	2.1275	2.1716	2.7001	3.4682	4.3215	3.7084	3.6168	4.2386	2.5099	3.2281
C3	2.4882	1.5291		1.5297	2.5507	3.1838	2.9005	2.1657	2.1654	1.1007	1.1011	2.1705	2.1517	3.4844	2.7345	3.7263	4.1057	2.7830	3.9625
C4	2.8927	2.5758	1.5297		1.5301	2.5826	3.0587	3.0131	3.4904	2.1729	2.1514	1.1013	1.0998	2.1593	2.1461	2.9271	3.5104	3.2852	4.1118
C5	3.1069	3.3354	2.5507	1.5301		1.5262	2.5726	4.0430	4.1169	3.4632	2.6403	2.1718	2.1440	1.1005	1.1033	2.1640	2.1572	2.8130	3.5018
C6	2.4257	3.2698	3.1838	2.5826	1.5262		1.5223	4.0205	3.9718	4.2486	3.2984	2.8187	3.4969	2.1472	2.1573	1.1009	1.1017	2.1847	2.1559
C7	1.4162	2.4006	2.9005	3.0587	2.5726	1.5223		3.2757	2.8140	3.9646	2.9557	3.3056	4.1056	3.4938	2.9185	2.1227	2.1456	1.1046	1.0998
H8	1.9933	1.0989	2.1657	3.0131	4.0430	4.0205	3.2757		1.7765	2.3366	3.0470	2.7863	3.7949	4.9015	4.5710	4.1160	5.0624	3.5639	3.9900
H9	2.0724	1.1062	2.1654	3.4904	4.1169	3.9718	2.8140	1.7765		2.5746	2.3724	3.7712	4.2972	5.1735	4.2564	4.4615	4.7990	2.5691	3.4779
H10	3.3556	2.1275	1.1007	2.1729	3.4632	4.2486	3.9646	2.3366	2.5746		1.7546	2.6525	2.3526	4.2636	3.5985	4.7088	5.1817	3.8068	4.9990
H11	2.9873	2.1716	1.1011	2.1514	2.6403	3.2984	2.9557	3.0470	2.3724	1.7546		3.0561	2.6035	3.6360	2.3689	4.1018	3.9988	2.4432	3.9940
H12	2.8143	2.7001	2.1705	1.1013	2.1718	2.8187	3.3056	2.7863	3.7712	2.6525	3.0561		1.7643	2.5424	3.0674	2.7378	3.8451	3.8266	4.2340
H13	3.9713	3.4682	2.1517	1.0998	2.1440	3.4969	4.1056	3.7949	4.2972	2.3526	2.6035	1.7643		2.3985	2.4871	3.8397	4.2930	4.2074	5.1685
H14	4.0178	4.3215	3.4844	2.1593	1.1005	2.1472	3.4938	4.9015	5.1735	4.2636	3.6360	2.5424	2.3985		1.7599	2.4297	2.5009	3.8395	4.2939
H15	3.6709	3.7084	2.7345	2.1461	1.1033	2.1573	2.9185	4.5710	4.2564	3.5985	2.3689	3.0674	2.4871	1.7599		3.0634	2.4225	2.7374	3.8382
H16	2.5825	3.6168	3.7263	2.9271	2.1640	1.1009	2.1227	4.1160	4.4615	4.7088	4.1018	2.7378	3.8397	2.4297	3.0634		1.7668	3.0627	2.4843
H17	3.3479	4.2386	4.1057	3.5104	2.1572	1.1017	2.1456	5.0624	4.7990	5.1817	3.9988	3.8451	4.2930	2.5009	2.4225	1.7668		2.5664	2.4039
H18	2.0844	2.5099	2.7830	3.2852	2.8130	2.1847	1.1046	3.5639	2.5691	3.8068	2.4432	3.8266	4.2074	3.8395	2.7374	3.0627	2.5664		1.7736
H19	2.0207	3.2281	3.9625	4.1118	3.5018	2.1559	1.0998	3.9900	3.4779	4.9990	3.9940	4.2340	5.1685	4.2939	3.8382	2.4843	2.4039	1.7736

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.398	O1	C2	H8	104.291
O1	C2	H9	110.054	O1	C7	C6	111.225
O1	C7	H18	110.953	O1	C7	H19	106.185
C2	O1	C7	116.052	C2	C3	C4	114.723
C2	C3	H10	106.866	C2	C3	H11	110.242
C3	C2	H8	109.917	C3	C2	H9	109.462
C3	C4	C5	112.944	C3	C4	H12	110.098
C3	C4	H13	108.725	C4	C3	H10	110.327
C4	C3	H11	108.629	C4	C5	C6	115.350
C4	C5	H14	109.253	C4	C5	H15	108.071
C5	C4	H12	110.183	C5	C4	H13	108.109
C5	C6	C7	115.102	C5	C6	H16	109.857
C5	C6	H17	109.283	C6	C5	H14	108.578
C6	C5	H15	109.198	C6	C7	H18	111.545
C6	C7	H19	109.558	C7	C6	H16	106.938
C7	C6	H17	108.648	H8	C2	H9	107.343
H10	C3	H11	105.672	H12	C4	H13	106.547
H14	C5	H15	105.988	H16	C6	H17	106.667
H18	C7	H19	107.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.631
2	C	0.947
3	C	0.411
4	C	0.754
5	C	0.407
6	C	0.533
7	C	0.858
8	H	-0.383
9	H	-0.231
10	H	-0.272
11	H	-0.319
12	H	-0.285
13	H	-0.258
14	H	-0.239
15	H	-0.258
16	H	-0.257
17	H	-0.206
18	H	-0.147
19	H	-0.425

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

	x	y	z	Total
	0.396	0.882	0.950	1.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.170	-2.186	-0.574
y	-2.186	-45.864	-1.741
z	-0.574	-1.741	-45.464

Traceless
	x	y	z
x	1.494	-2.186	-0.574
y	-2.186	-1.047	-1.741
z	-0.574	-1.741	-0.447

Polar
3z²-r²	-0.895
x²-y²	1.694
xy	-2.186
xz	-0.574
yz	-1.741

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

	x	y	z
x	12.283	-0.337	-0.107
y	-0.337	11.674	-0.163
z	-0.107	-0.163	10.089

<r²> (average value of r²) Å²

<r²>	211.448
(<r²>)^1/2	14.541

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBE1PBE/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: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)