CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-309.524512
Energy at 298.15K
HF Energy	-309.524512
Nuclear repulsion energy	338.702946

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3007	2975	26.32
2	A	3005	2972	52.69
3	A	3001	2968	15.43
4	A	2992	2960	32.39
5	A	2986	2953	7.87
6	A	2982	2949	46.42
7	A	2956	2924	25.47
8	A	2950	2918	13.20
9	A	2948	2916	11.75
10	A	2932	2900	18.78
11	A	2901	2869	38.64
12	A	2880	2848	79.58
13	A	1429	1413	11.03
14	A	1421	1405	9.65
15	A	1408	1393	11.12
16	A	1403	1388	9.25
17	A	1398	1383	8.01
18	A	1386	1371	5.68
19	A	1349	1335	1.09
20	A	1340	1325	0.32
21	A	1334	1320	6.14
22	A	1328	1314	2.84
23	A	1319	1305	0.49
24	A	1300	1286	0.43
25	A	1272	1258	6.58
26	A	1265	1251	21.75
27	A	1242	1229	10.25
28	A	1221	1208	26.33
29	A	1197	1184	4.47
30	A	1168	1155	60.42
31	A	1154	1141	27.74
32	A	1110	1098	1.01
33	A	1098	1086	4.85
34	A	1039	1028	7.24
35	A	1018	1007	14.67
36	A	996	986	4.00
37	A	963	952	6.36
38	A	901	891	3.87
39	A	885	876	0.45
40	A	853	843	0.88
41	A	810	801	2.78
42	A	803	794	9.26
43	A	750	742	0.65
44	A	551	545	5.10
45	A	483	477	2.18
46	A	412	407	1.56
47	A	350	346	0.62
48	A	312	308	0.17
49	A	265	262	1.72
50	A	192	190	1.60
51	A	144	142	2.56

Unscaled Zero Point Vibrational Energy (zpe) 37202.9 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 36797.4 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 LSDA/cc-pVTZ

A	B	C
0.11444	0.10269	0.06244

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.797	-1.166	-0.494
C2	-1.681	-0.179	-0.042
C3	-1.018	1.101	0.419
C4	0.206	1.484	-0.385
C5	1.465	0.808	0.119
C6	1.519	-0.686	-0.097
C7	0.290	-1.433	0.353
H8	-2.334	0.028	-0.905
H9	-2.328	-0.575	0.769
H10	-1.780	1.897	0.384
H11	-0.725	1.019	1.481
H12	0.047	1.240	-1.450
H13	0.350	2.575	-0.332
H14	2.349	1.270	-0.348
H15	1.550	1.020	1.202
H16	1.641	-0.904	-1.172
H17	2.405	-1.105	0.410
H18	0.038	-1.196	1.407
H19	0.476	-2.519	0.303

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.3998	2.4540	2.8359	3.0637	2.3981	1.4035	1.9892	2.0701	3.3342	2.9453	2.7232	3.9158	3.9814	3.6273	2.5443	3.3271	2.0759	2.0214
C2	1.3998		1.5134	2.5387	3.3006	3.2402	2.3697	1.1018	1.1106	2.1212	2.1605	2.6419	3.4336	4.2932	3.6633	3.5831	4.2134	2.4678	3.2013
C3	2.4540	1.5134		1.5144	2.5181	3.1459	2.8531	2.1537	2.1557	1.1021	1.1041	2.1560	2.1466	3.4576	2.6855	3.6914	4.0719	2.7144	3.9182
C4	2.8359	2.5387	1.5144		1.5151	2.5523	3.0105	2.9742	3.4632	2.1694	2.1362	1.1042	1.1010	2.1535	2.1300	2.8953	3.4880	3.2283	4.0712
C5	3.0637	3.3006	2.5181	1.5151		1.5100	2.5409	4.0111	4.0885	3.4327	2.5864	2.1586	2.1371	1.1019	1.1060	2.1517	2.1505	2.7761	3.4758
C6	2.3981	3.2402	3.1459	2.5523	1.5100		1.5070	4.0008	3.9443	4.2170	3.2292	2.7757	3.4713	2.1392	2.1439	1.1036	1.1033	2.1713	2.1473
C7	1.4035	2.3697	2.8531	3.0105	2.5409	1.5070		3.2564	2.7861	3.9213	2.8834	3.2334	4.0663	3.4694	2.8851	2.1048	2.1404	1.1093	1.1028
H8	1.9892	1.1018	2.1537	2.9742	4.0111	4.0008	3.2564		1.7795	2.3373	3.0438	2.7268	3.7444	4.8768	4.5283	4.0916	5.0464	3.5313	3.9802
H9	2.0701	1.1106	2.1557	3.4632	4.0885	3.9443	2.7861	1.7795		2.5612	2.3700	3.7225	4.2782	5.1500	4.2147	4.4302	4.7751	2.5277	3.4429
H10	3.3342	2.1212	1.1021	2.1694	3.4327	4.2170	3.9213	2.3373	2.5612		1.7571	2.6705	2.3470	4.2398	3.5388	4.6872	5.1496	3.7306	4.9594
H11	2.9453	2.1605	1.1041	2.1362	2.5864	3.2292	2.8834	3.0438	2.3700	1.7571		3.0384	2.6192	3.5852	2.2912	4.0411	3.9301	2.3436	3.9170
H12	2.7232	2.6419	2.1560	1.1042	2.1586	2.7757	3.2334	2.7268	3.7225	2.6705	3.0384		1.7672	2.5520	3.0556	2.6862	3.8098	3.7542	4.1701
H13	3.9158	3.4336	2.1466	1.1010	2.1371	3.4713	4.0663	3.7444	4.2782	2.3470	2.6192	1.7672		2.3869	2.4915	3.8045	4.2787	4.1638	5.1348
H14	3.9814	4.2932	3.4576	2.1535	1.1019	2.1392	3.4694	4.8768	5.1500	4.2398	3.5852	2.5520	2.3869		1.7618	2.4303	2.4933	3.8079	4.2769
H15	3.6273	3.6633	2.6855	2.1300	1.1060	2.1439	2.8851	4.5283	4.2147	3.5388	2.2912	3.0556	2.4915	1.7618		3.0568	2.4229	2.6900	3.8058
H16	2.5443	3.5831	3.6914	2.8953	2.1517	1.1036	2.1048	4.0916	4.4302	4.6872	4.0411	2.6862	3.8045	2.4303	3.0568		1.7681	3.0504	2.4788
H17	3.3271	4.2134	4.0719	3.4880	2.1505	1.1033	2.1404	5.0464	4.7751	5.1496	3.9301	3.8098	4.2787	2.4933	2.4229	1.7681		2.5693	2.3944
H18	2.0759	2.4678	2.7144	3.2283	2.7761	2.1713	1.1093	3.5313	2.5277	3.7306	2.3436	3.7542	4.1638	3.8079	2.6900	3.0504	2.5693		1.7774
H19	2.0214	3.2013	3.9182	4.0712	3.4758	2.1473	1.1028	3.9802	3.4429	4.9594	3.9170	4.1701	5.1348	4.2769	3.8058	2.4788	2.3944	1.7774

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.726	O1	C2	H8	104.714
O1	C2	H9	110.568	O1	C7	C6	110.920
O1	C7	H18	110.863	O1	C7	H19	106.910
C2	O1	C7	115.413	C2	C3	C4	113.955
C2	C3	H10	107.349	C2	C3	H11	110.275
C3	C2	H8	109.879	C3	C2	H9	109.515
C3	C4	C5	112.447	C3	C4	H12	109.852
C3	C4	H13	109.301	C4	C3	H10	111.042
C4	C3	H11	108.315	C4	C5	C6	115.066
C4	C5	H14	109.743	C4	C5	H15	107.692
C5	C4	H12	110.007	C5	C4	H13	108.520
C5	C6	C7	114.741	C5	C6	H16	109.849
C5	C6	H17	109.777	C6	C5	H14	108.970
C6	C5	H15	109.102	C6	C7	H18	111.274
C6	C7	H19	109.764	C7	C6	H16	106.435
C7	C6	H17	109.196	H8	C2	H9	107.088
H10	C3	H11	105.587	H12	C4	H13	106.526
H14	C5	H15	105.866	H16	C6	H17	106.483
H18	C7	H19	106.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.233
2	C	-0.075
3	C	-0.254
4	C	-0.201
5	C	-0.232
6	C	-0.212
7	C	-0.063
8	H	0.105
9	H	0.087
10	H	0.116
11	H	0.111
12	H	0.109
13	H	0.115
14	H	0.115
15	H	0.109
16	H	0.114
17	H	0.106
18	H	0.073
19	H	0.109

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

	x	y	z	Total
	0.345	0.803	0.853	1.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.229	-2.048	-0.470
y	-2.048	-45.828	-1.618
z	-0.470	-1.618	-45.773

Traceless
	x	y	z
x	1.571	-2.048	-0.470
y	-2.048	-0.827	-1.618
z	-0.470	-1.618	-0.745

Polar
3z²-r²	-1.489
x²-y²	1.599
xy	-2.048
xz	-0.470
yz	-1.618

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

	x	y	z
x	12.325	-0.386	-0.142
y	-0.386	11.548	-0.210
z	-0.142	-0.210	10.079

<r²> (average value of r²) Å²

<r²>	207.470
(<r²>)^1/2	14.404

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)