CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-311.136474
Energy at 298.15K
HF Energy	-311.136474
Nuclear repulsion energy	333.857280

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 TPSSh/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	2981	73.51
2	A	3069	2969	87.77
3	A	3066	2966	26.84
4	A	3061	2961	70.85
5	A	3053	2953	21.41
6	A	3048	2948	55.77
7	A	3021	2922	17.99
8	A	3018	2919	44.22
9	A	3014	2915	39.74
10	A	2999	2901	26.51
11	A	2990	2892	41.85
12	A	2970	2873	86.49
13	A	1505	1456	3.73
14	A	1495	1446	3.54
15	A	1485	1437	4.70
16	A	1479	1431	4.65
17	A	1476	1428	3.07
18	A	1463	1416	1.92
19	A	1398	1353	5.28
20	A	1384	1339	6.28
21	A	1381	1336	3.07
22	A	1374	1329	1.73
23	A	1366	1321	1.02
24	A	1345	1301	0.44
25	A	1311	1268	3.82
26	A	1298	1256	5.86
27	A	1272	1230	2.93
28	A	1251	1210	16.25
29	A	1228	1188	1.61
30	A	1186	1148	4.09
31	A	1151	1113	62.14
32	A	1117	1080	31.74
33	A	1109	1072	26.55
34	A	1042	1007	8.58
35	A	1016	982	5.44
36	A	1004	971	14.97
37	A	976	944	14.59
38	A	894	865	0.92
39	A	892	863	2.66
40	A	849	821	2.00
41	A	817	791	4.86
42	A	805	779	6.12
43	A	751	726	1.14
44	A	551	533	5.46
45	A	484	469	1.80
46	A	399	386	1.39
47	A	343	332	0.55
48	A	310	299	0.11
49	A	262	253	2.09
50	A	183	177	1.94
51	A	137	132	2.57

Unscaled Zero Point Vibrational Energy (zpe) 38086.9 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 36841.4 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 TPSSh/aug-cc-pVDZ

A	B	C
0.11049	0.09975	0.06023

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.808	-1.197	-0.495
C2	-1.710	-0.187	-0.041
C3	-1.045	1.121	0.418
C4	0.207	1.518	-0.384
C5	1.485	0.826	0.123
C6	1.545	-0.690	-0.104
C7	0.309	-1.463	0.361
H8	-2.355	0.001	-0.910
H9	-2.344	-0.588	0.772
H10	-1.810	1.911	0.346
H11	-0.775	1.056	1.484
H12	0.056	1.303	-1.454
H13	0.350	2.605	-0.295
H14	2.360	1.287	-0.359
H15	1.581	1.035	1.203
H16	1.674	-0.903	-1.176
H17	2.430	-1.098	0.412
H18	0.058	-1.239	1.413
H19	0.495	-2.544	0.285

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4286	2.5028	2.9007	3.1196	2.4386	1.4318	2.0005	2.0823	3.3721	2.9993	2.8134	3.9801	4.0283	3.6841	2.5900	3.3640	2.0950	2.0293
C2	1.4286		1.5371	2.5880	3.3554	3.2946	2.4220	1.0983	1.1059	2.1353	2.1780	2.7079	3.4793	4.3407	3.7243	3.6402	4.2634	2.5188	3.2438
C3	2.5028	1.5371		1.5390	2.5640	3.2039	2.9179	2.1752	2.1752	1.1013	1.1016	2.1791	2.1587	3.4973	2.7424	3.7460	4.1236	2.7887	3.9775
C4	2.9007	2.5880	1.5390		1.5391	2.5976	3.0743	3.0230	3.5038	2.1803	2.1605	1.1013	1.1004	2.1663	2.1539	2.9398	3.5245	3.2945	4.1266
C5	3.1196	3.3554	2.5640	1.5391		1.5350	2.5844	4.0607	4.1327	3.4753	2.6481	2.1804	2.1508	1.1010	1.1036	2.1718	2.1637	2.8225	3.5163
C6	2.4386	3.2946	3.2039	2.5976	1.5350		1.5300	4.0422	3.9881	4.2690	3.3104	2.8307	3.5109	2.1540	2.1649	1.1010	1.1025	2.1942	2.1656
C7	1.4318	2.4220	2.9179	3.0743	2.5844	1.5300		3.2946	2.8239	3.9837	2.9638	3.3174	4.1210	3.5055	2.9271	2.1304	2.1529	1.1042	1.0994
H8	2.0005	1.0983	2.1752	3.0230	4.0607	4.0422	3.2946		1.7814	2.3497	3.0558	2.7932	3.8049	4.9184	4.5850	4.1374	5.0846	3.5710	4.0032
H9	2.0823	1.1059	2.1752	3.5038	4.1327	3.9881	2.8239	1.7814		2.5900	2.3814	3.7796	4.3120	5.1891	4.2693	4.4763	4.8150	2.5699	3.4819
H10	3.3721	2.1353	1.1013	2.1803	3.4753	4.2690	3.9837	2.3497	2.5900		1.7588	2.6628	2.3580	4.2752	3.6050	4.7298	5.1994	3.8139	5.0157
H11	2.9993	2.1780	1.1016	2.1605	2.6481	3.3104	2.9638	3.0558	2.3814	1.7588		3.0629	2.6139	3.6449	2.3733	4.1130	4.0084	2.4433	4.0016
H12	2.8134	2.7079	2.1791	1.1013	2.1804	2.8307	3.3174	2.7932	3.7796	2.6628	3.0629		1.7679	2.5512	3.0745	2.7496	3.8578	3.8311	4.2439
H13	3.9801	3.4793	2.1587	1.1004	2.1508	3.5109	4.1210	3.8049	4.3120	2.3580	2.6139	1.7679		2.4048	2.4945	3.8521	4.3060	4.2171	5.1837
H14	4.0283	4.3407	3.4973	2.1663	1.1010	2.1540	3.5055	4.9184	5.1891	4.2752	3.6449	2.5512	2.4048		1.7637	2.4365	2.5077	3.8504	4.3093
H15	3.6841	3.7243	2.7424	2.1539	1.1036	2.1649	2.9271	4.5850	4.2693	3.6050	2.3733	3.0745	2.4945	1.7637		3.0703	2.4286	2.7458	3.8513
H16	2.5900	3.6402	3.7460	2.9398	2.1718	1.1010	2.1304	4.1374	4.4763	4.7298	4.1130	2.7496	3.8521	2.4365	3.0703		1.7703	3.0705	2.4932
H17	3.3640	4.2634	4.1236	3.5245	2.1637	1.1025	2.1529	5.0846	4.8150	5.1994	4.0084	3.8578	4.3060	2.5077	2.4286	1.7703		2.5788	2.4190
H18	2.0950	2.5188	2.7887	3.2945	2.8225	2.1942	1.1042	3.5710	2.5699	3.8139	2.4433	3.8311	4.2171	3.8504	2.7458	3.0705	2.5788		1.7789
H19	2.0293	3.2438	3.9775	4.1266	3.5163	2.1656	1.0994	4.0032	3.4819	5.0157	4.0016	4.2439	5.1837	4.3093	3.8513	2.4932	2.4190	1.7789

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.062	O1	C2	H8	103.920
O1	C2	H9	109.832	O1	C7	C6	110.797
O1	C7	H18	110.735	O1	C7	H19	105.837
C2	O1	C7	115.713	C2	C3	C4	114.565
C2	C3	H10	106.896	C2	C3	H11	110.174
C3	C2	H8	110.143	C3	C2	H9	109.700
C3	C4	C5	112.815	C3	C4	H12	110.138
C3	C4	H13	108.605	C4	C3	H10	110.229
C4	C3	H11	108.675	C4	C5	C6	115.351
C4	C5	H14	109.156	C4	C5	H15	108.049
C5	C4	H12	110.237	C5	C4	H13	107.999
C5	C6	C7	114.959	C5	C6	H16	109.867
C5	C6	H17	109.145	C6	C5	H14	108.479
C6	C5	H15	109.171	C6	C7	H18	111.786
C6	C7	H19	109.806	C7	C6	H16	107.005
C7	C6	H17	108.640	H8	C2	H9	107.844
H10	C3	H11	105.955	H12	C4	H13	106.830
H14	C5	H15	106.259	H16	C6	H17	106.914
H18	C7	H19	107.656

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.609
2	C	0.914
3	C	0.443
4	C	0.750
5	C	0.407
6	C	0.549
7	C	0.833
8	H	-0.389
9	H	-0.230
10	H	-0.270
11	H	-0.321
12	H	-0.280
13	H	-0.258
14	H	-0.239
15	H	-0.255
16	H	-0.256
17	H	-0.202
18	H	-0.153
19	H	-0.432

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

	x	y	z	Total
	0.376	0.884	0.967	1.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.556	-0.353	-0.106
y	-0.353	11.894	-0.163
z	-0.106	-0.163	10.216

<r²> (average value of r²) Å²

<r²>	213.225
(<r²>)^1/2	14.602

All results from a given calculation for C₆H₁₂O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)