CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-311.030554
Energy at 298.15K
HF Energy	-311.030554
Nuclear repulsion energy	330.460042

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	2997	75.03
2	A	3112	2992	64.31
3	A	3098	2978	95.05
4	A	3089	2970	34.32
5	A	3078	2959	38.01
6	A	3070	2951	53.70
7	A	3041	2924	34.63
8	A	3034	2916	58.19
9	A	3032	2915	76.62
10	A	3019	2903	32.48
11	A	3015	2899	29.48
12	A	3008	2891	71.68
13	A	1530	1471	14.13
14	A	1519	1460	6.38
15	A	1514	1456	10.00
16	A	1512	1454	2.43
17	A	1510	1452	5.19
18	A	1495	1437	7.72
19	A	1420	1365	0.53
20	A	1407	1352	3.39
21	A	1400	1346	2.38
22	A	1394	1341	0.66
23	A	1386	1333	4.13
24	A	1381	1327	1.15
25	A	1316	1265	4.33
26	A	1310	1260	2.56
27	A	1285	1235	2.56
28	A	1262	1213	12.59
29	A	1240	1192	0.45
30	A	1206	1159	3.93
31	A	1162	1117	33.95
32	A	1142	1098	4.72
33	A	1119	1076	45.49
34	A	1059	1018	16.76
35	A	1037	997	10.86
36	A	1008	969	11.17
37	A	988	950	21.21
38	A	915	880	0.78
39	A	898	863	3.97
40	A	848	816	0.75
41	A	827	795	2.20
42	A	803	772	13.19
43	A	742	713	2.24
44	A	554	533	7.35
45	A	497	477	2.92
46	A	401	385	2.50
47	A	343	330	1.07
48	A	317	305	0.41
49	A	272	262	3.68
50	A	185	178	2.43
51	A	116	111	5.78

Unscaled Zero Point Vibrational Energy (zpe) 38516.7 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 37026.1 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 B3LYP/SDD

A	B	C
0.10771	0.09783	0.05863

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.786	-1.269	-0.466
C2	-1.729	-0.231	-0.055
C3	-1.099	1.100	0.417
C4	0.155	1.543	-0.378
C5	1.464	0.886	0.130
C6	1.582	-0.633	-0.131
C7	0.395	-1.474	0.374
H8	-2.335	-0.066	-0.954
H9	-2.390	-0.627	0.736
H10	-1.883	1.868	0.341
H11	-0.835	1.038	1.483
H12	0.016	1.323	-1.447
H13	0.262	2.634	-0.288
H14	2.322	1.386	-0.342
H15	1.550	1.078	1.212
H16	1.672	-0.819	-1.210
H17	2.506	-1.007	0.339
H18	0.170	-1.262	1.433
H19	0.628	-2.541	0.283

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4617	2.5469	2.9658	3.1711	2.4742	1.4635	2.0211	2.1047	3.4198	3.0208	2.8848	4.0445	4.0896	3.7117	2.6073	3.3990	2.1256	2.0439
C2	1.4617		1.5462	2.6079	3.3877	3.3364	2.4982	1.0963	1.1034	2.1416	2.1855	2.7204	3.4966	4.3723	3.7513	3.6405	4.3240	2.6232	3.3175
C3	2.5469	1.5462		1.5492	2.5874	3.2385	2.9757	2.1827	2.1791	1.1006	1.1002	2.1833	2.1683	3.5164	2.7658	3.7429	4.1760	2.8664	4.0317
C4	2.9658	2.6079	1.5492		1.5499	2.6136	3.1179	3.0195	3.5245	2.1852	2.1677	1.0998	1.1000	2.1736	2.1658	2.9281	3.5414	3.3379	4.1640
C5	3.1711	3.3877	2.5874	1.5499		1.5454	2.6017	4.0630	4.1837	3.4942	2.6722	2.1843	2.1620	1.1004	1.1025	2.1784	2.1707	2.8253	3.5309
C6	2.4742	3.3364	3.2385	2.6136	1.5454		1.5396	4.0423	4.0650	4.2991	3.3527	2.8301	3.5269	2.1611	2.1747	1.0993	1.1020	2.1983	2.1734
C7	1.4635	2.4982	2.9757	3.1179	2.6017	1.5396		3.3462	2.9330	4.0445	3.0090	3.3587	4.1625	3.5225	2.9232	2.1379	2.1627	1.1027	1.0965
H8	2.0211	1.0963	2.1827	3.0195	4.0630	4.0423	3.3462		1.7810	2.3705	3.0670	2.7750	3.8044	4.9167	4.5924	4.0856	5.0983	3.6603	4.0537
H9	2.1047	1.1034	2.1791	3.5245	4.1837	4.0650	2.9330	1.7810		2.5764	2.3975	3.7887	4.3254	5.2364	4.3190	4.5083	4.9267	2.7276	3.6020
H10	3.4198	2.1416	1.1006	2.1852	3.4942	4.2991	4.0445	2.3705	2.5764		1.7584	2.6643	2.3624	4.2878	3.6290	4.7188	5.2469	3.8989	5.0743
H11	3.0208	2.1855	1.1002	2.1677	2.6722	3.3527	3.0090	3.0670	2.3975	1.7584		3.0645	2.6240	3.6641	2.4011	4.1224	4.0814	2.5105	4.0490
H12	2.8848	2.7204	2.1833	1.0998	2.1843	2.8301	3.3587	2.7750	3.7887	2.6643	3.0645		1.7666	2.5578	3.0791	2.7181	3.8491	3.8722	4.2777
H13	4.0445	3.4966	2.1683	1.1000	2.1620	3.5269	4.1625	3.8044	4.3254	2.3624	2.6240	1.7666		2.4096	2.5161	3.8423	4.3223	4.2593	5.2192
H14	4.0896	4.3723	3.5164	2.1736	1.1004	2.1611	3.5225	4.9167	5.2364	4.2878	3.6641	2.5578	2.4096		1.7628	2.4575	2.4946	3.8464	4.3231
H15	3.7117	3.7513	2.7658	2.1658	1.1025	2.1747	2.9232	4.5924	4.3190	3.6290	2.4011	3.0791	2.5161	1.7628		3.0789	2.4538	2.7250	3.8485
H16	2.6073	3.6405	3.7429	2.9281	2.1784	1.0993	2.1379	4.0856	4.5083	4.7188	4.1224	2.7181	3.8423	2.4575	3.0789		1.7691	3.0721	2.5074
H17	3.3990	4.3240	4.1760	3.5414	2.1707	1.1020	2.1627	5.0983	4.9267	5.2469	4.0814	3.8491	4.3223	2.4946	2.4538	1.7691		2.5924	2.4266
H18	2.1256	2.6232	2.8664	3.3379	2.8253	2.1983	1.1027	3.6603	2.7276	3.8989	2.5105	3.8722	4.2593	3.8464	2.7250	3.0721	2.5924		1.7802
H19	2.0439	3.3175	4.0317	4.1640	3.5309	2.1734	1.0965	4.0537	3.6020	5.0743	4.0490	4.2777	5.2192	4.3231	3.8485	2.5074	2.4266	1.7802

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.689	O1	C2	H8	103.464
O1	C2	H9	109.478	O1	C7	C6	110.926
O1	C7	H18	111.072	O1	C7	H19	105.049
C2	O1	C7	117.298	C2	C3	C4	114.812
C2	C3	H10	106.816	C2	C3	H11	110.212
C3	C2	H8	110.219	C3	C2	H9	109.520
C3	C4	C5	113.212	C3	C4	H12	109.849
C3	C4	H13	108.681	C4	C3	H10	109.954
C4	C3	H11	108.623	C4	C5	C6	115.211
C4	C5	H14	109.021	C4	C5	H15	108.298
C5	C4	H12	109.880	C5	C4	H13	108.150
C5	C6	C7	114.989	C5	C6	H16	109.762
C5	C6	H17	109.006	C6	C5	H14	108.359
C6	C5	H15	109.288	C6	C7	H18	111.531
C6	C7	H19	109.932	C7	C6	H16	107.040
C7	C6	H17	108.779	H8	C2	H9	108.115
H10	C3	H11	106.066	H12	C4	H13	106.849
H14	C5	H15	106.302	H16	C6	H17	106.960
H18	C7	H19	108.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.311
2	C	-0.254
3	C	-0.386
4	C	-0.303
5	C	-0.347
6	C	-0.331
7	C	-0.218
8	H	0.200
9	H	0.171
10	H	0.190
11	H	0.177
12	H	0.186
13	H	0.169
14	H	0.180
15	H	0.165
16	H	0.194
17	H	0.163
18	H	0.160
19	H	0.195

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

	x	y	z	Total
	0.486	1.287	1.334	1.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.489	-2.965	-0.790
y	-2.965	-45.862	-2.419
z	-0.790	-2.419	-44.530

Traceless
	x	y	z
x	2.707	-2.965	-0.790
y	-2.965	-2.353	-2.419
z	-0.790	-2.419	-0.354

Polar
3z²-r²	-0.708
x²-y²	3.373
xy	-2.965
xz	-0.790
yz	-2.419

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

	x	y	z
x	10.260	-0.411	0.001
y	-0.411	9.577	-0.109
z	0.001	-0.109	8.220

<r²> (average value of r²) Å²

<r²>	216.793
(<r²>)^1/2	14.724

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)