CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-271.649742
Energy at 298.15K	-271.666253
HF Energy	-271.649742
Nuclear repulsion energy	326.790762

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3088	0.61
2	A	3493	3084	1.27
3	A	3484	3077	2.44
4	A	3390	2993	1.42
5	A	3386	2990	4.05
6	A	3383	2988	1.31
7	A	3381	2985	5.32
8	A	1708	1508	0.08
9	A	1694	1496	1.21
10	A	1686	1488	0.02
11	A	1681	1484	0.04
12	A	1564	1381	1.10
13	A	1559	1376	0.28
14	A	1528	1349	8.47
15	A	1435	1267	0.65
16	A	1422	1256	1.78
17	A	1348	1191	0.79
18	A	1338	1181	0.05
19	A	1235	1090	0.04
20	A	1159	1023	0.85
21	A	1130	998	0.01
22	A	1054	931	1.97
23	A	940	830	0.03
24	A	926	818	3.68
25	A	813	718	0.01
26	A	553	489	0.48
27	A	406	359	0.00
28	A	316	279	0.04
29	A	172	152	0.03
30	B	3502	3093	11.11
31	B	3496	3088	2.39
32	B	3490	3082	3.11
33	B	3486	3078	1.36
34	B	3387	2991	8.12
35	B	3386	2990	7.77
36	B	3379	2984	4.42
37	B	1697	1498	4.68
38	B	1688	1491	2.63
39	B	1680	1484	1.68
40	B	1554	1372	0.73
41	B	1548	1367	5.33
42	B	1535	1356	3.41
43	B	1491	1317	0.05
44	B	1423	1256	0.87
45	B	1349	1191	1.02
46	B	1324	1169	1.13
47	B	1255	1108	0.24
48	B	1141	1008	0.60
49	B	1125	994	0.53
50	B	1058	934	4.14
51	B	956	844	1.27
52	B	897	792	5.43
53	B	809	714	2.82
54	B	514	454	1.77
55	B	355	313	0.17
56	B	283	250	0.46
57	B	113	99	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48797.7 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 43093.3 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/STO-3G

A	B	C
0.10365	0.09333	0.05660

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.792
C2	0.738	1.090	0.968
C3	-0.738	-1.090	0.968
C4	0.000	1.573	-0.309
C5	0.000	-1.573	-0.309
C6	0.317	0.706	-1.555
C7	-0.317	-0.706	-1.555
H8	-0.739	0.484	2.449
H9	0.739	-0.484	2.449
H10	1.730	0.715	0.674
H11	-1.730	-0.715	0.674
H12	0.912	1.951	1.632
H13	-0.912	-1.951	1.632
H14	0.321	2.603	-0.527
H15	-0.321	-2.603	-0.527
H16	-1.086	1.605	-0.135
H17	1.086	-1.605	-0.135
H18	1.411	0.611	-1.643
H19	-1.411	-0.611	-1.643
H20	-0.032	1.237	-2.455
H21	0.032	-1.237	-2.455

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5527	1.5527	2.6248	2.6248	3.4351	3.4351	1.1010	1.1010	2.1803	2.1803	2.1597	2.1597	3.5014	3.5014	2.7330	2.7330	3.7629	3.7629	4.4232	4.4232
C2	1.5527		2.6327	1.5526	3.0446	2.5867	3.2720	2.1772	2.1613	1.1004	3.0715	1.1009	3.5230	2.1682	4.1232	2.1934	2.9328	2.7385	3.7851	3.5117	4.1987
C3	1.5527	2.6327		3.0446	1.5526	3.2720	2.5867	2.1613	2.1772	3.0715	1.1004	3.5230	1.1009	4.1232	2.1682	2.9328	2.1934	3.7851	2.7385	4.1987	3.5117
C4	2.6248	1.5526	3.0446		3.1463	1.5504	2.6167	3.0562	3.5196	2.1666	3.0321	2.1779	4.1255	1.1010	4.1946	1.1006	3.3631	2.1666	2.9219	2.1719	3.5354
C5	2.6248	3.0446	1.5526	3.1463		2.6167	1.5504	3.5196	3.0562	3.0321	2.1666	4.1255	2.1779	4.1946	1.1010	3.3631	1.1006	2.9219	2.1666	3.5354	2.1719
C6	3.4351	2.5867	3.2720	1.5504	2.6167		1.5481	4.1468	4.1984	2.6384	3.3429	3.4726	4.3274	2.1577	3.5237	2.1893	2.8192	1.1013	2.1743	1.1015	2.1599
C7	3.4351	3.2720	2.5867	2.6167	1.5504	1.5481		4.1984	4.1468	3.3429	2.6384	4.3274	3.4726	3.5237	2.1577	2.8192	2.1893	2.1743	1.1013	2.1599	1.1015
H8	1.1010	2.1772	2.1613	3.0562	3.5196	4.1468	4.1984		1.7664	3.0493	2.3608	2.3548	2.5747	3.8045	4.3091	2.8382	3.7913	4.6237	4.2889	5.0114	5.2540
H9	1.1010	2.1613	2.1772	3.5196	3.0562	4.1984	4.1468	1.7664		2.3608	3.0493	2.5747	2.3548	4.3091	3.8045	3.7913	2.8382	4.2889	4.6237	5.2540	5.0114
H10	2.1803	1.1004	3.0715	2.1666	3.0321	2.6384	3.3429	3.0493	2.3608		3.7432	1.7645	3.8738	2.6442	4.0818	3.0619	2.5397	2.3404	4.1213	3.6280	4.0592
H11	2.1803	3.0715	1.1004	3.0321	2.1666	3.3429	2.6384	2.3608	3.0493	3.7432		3.8738	1.7645	4.0818	2.6442	2.5397	3.0619	4.1213	2.3404	4.0592	3.6280
H12	2.1597	1.1009	3.5230	2.1779	4.1255	3.4726	4.3274	2.3548	2.5747	1.7645	3.8738		4.3076	2.3318	5.1891	2.6902	3.9745	3.5731	4.7626	4.2547	5.2570
H13	2.1597	3.5230	1.1009	4.1255	2.1779	4.3274	3.4726	2.5747	2.3548	3.8738	1.7645	4.3076		5.1891	2.3318	3.9745	2.6902	4.7626	3.5731	5.2570	4.2547
H14	3.5014	2.1682	4.1232	1.1010	4.1946	2.1577	3.5237	3.8045	4.3091	2.6442	4.0818	2.3318	5.1891		5.2464	1.7698	4.2953	2.5302	3.8177	2.3891	4.3063
H15	3.5014	4.1232	2.1682	4.1946	1.1010	3.5237	2.1577	4.3091	3.8045	4.0818	2.6442	5.1891	2.3318	5.2464		4.2953	1.7698	3.8177	2.5302	4.3063	2.3891
H16	2.7330	2.1934	2.9328	1.1006	3.3631	2.1893	2.8192	2.8382	3.7913	3.0619	2.5397	2.6902	3.9745	1.7698	4.2953		3.8759	3.0816	2.6994	2.5743	3.8348
H17	2.7330	2.9328	2.1934	3.3631	1.1006	2.8192	2.1893	3.7913	2.8382	2.5397	3.0619	3.9745	2.6902	4.2953	1.7698	3.8759		2.6994	3.0816	3.8348	2.5743
H18	3.7629	2.7385	3.7851	2.1666	2.9219	1.1013	2.1743	4.6237	4.2889	2.3404	4.1213	3.5731	4.7626	2.5302	3.8177	3.0816	2.6994		3.0746	1.7701	2.4439
H19	3.7629	3.7851	2.7385	2.9219	2.1666	2.1743	1.1013	4.2889	4.6237	4.1213	2.3404	4.7626	3.5731	3.8177	2.5302	2.6994	3.0816	3.0746		2.4439	1.7701
H20	4.4232	3.5117	4.1987	2.1719	3.5354	1.1015	2.1599	5.0114	5.2540	3.6280	4.0592	4.2547	5.2570	2.3891	4.3063	2.5743	3.8348	1.7701	2.4439		2.4741
H21	4.4232	4.1987	3.5117	3.5354	2.1719	2.1599	1.1015	5.2540	5.0114	4.0592	3.6280	5.2570	4.2547	4.3063	2.3891	3.8348	2.5743	2.4439	1.7701	2.4741

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.404	C1	C2	H10	109.340
C1	C2	H12	107.738	C1	C3	C5	115.404
C1	C3	H11	109.340	C1	C3	H13	107.738
C2	C1	C3	115.936	C2	C1	H8	109.069
C2	C1	H9	107.855	C2	C4	C6	112.945
C2	C4	H14	108.390	C2	C4	H16	110.360
C3	C1	H8	107.855	C3	C1	H9	109.069
C3	C5	C7	112.945	C3	C5	H15	108.390
C3	C5	H17	110.360	C4	C2	H10	108.299
C4	C2	H12	109.143	C4	C6	C7	115.235
C4	C6	H18	108.399	C4	C6	H20	108.791
C5	C3	H11	108.299	C5	C3	H13	109.143
C5	C7	C6	115.235	C5	C7	H19	108.399
C5	C7	H21	108.791	C6	C4	H14	107.730
C6	C4	H16	110.190	C6	C7	H19	109.143
C6	C7	H21	108.023	C7	C5	H15	107.730
C7	C5	H17	110.190	C7	C6	H18	109.143
C7	C6	H20	108.023	H8	C1	H9	106.684
H10	C2	H12	106.568	H11	C3	H13	106.568
H14	C4	H16	106.997	H15	C5	H17	106.997
H18	C6	H20	106.946	H19	C7	H21	106.946

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	-0.141
3	C	-0.141
4	C	-0.142
5	C	-0.142
6	C	-0.140
7	C	-0.140
8	H	0.070
9	H	0.070
10	H	0.070
11	H	0.070
12	H	0.071
13	H	0.071
14	H	0.071
15	H	0.071
16	H	0.071
17	H	0.071
18	H	0.069
19	H	0.069
20	H	0.071
21	H	0.071

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

	x	y	z	Total
	0.000	0.000	-0.008	0.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.820	-0.111	0.000
y	-0.111	-43.117	0.000
z	0.000	0.000	-43.292

Traceless
	x	y	z
x	0.384	-0.111	0.000
y	-0.111	-0.061	0.000
z	0.000	0.000	-0.324

Polar
3z²-r²	-0.648
x²-y²	0.297
xy	-0.111
xz	0.000
yz	0.000

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

	x	y	z
x	5.027	0.176	0.000
y	0.176	5.707	0.000
z	0.000	0.000	5.806

<r²> (average value of r²) Å²

<r²>	228.436
(<r²>)^1/2	15.114

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HSEh1PBE/STO-3G

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 C7H14 (cycloheptane)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)