CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-274.852731
Energy at 298.15K	-274.869237
HF Energy	-274.852731
Nuclear repulsion energy	327.399963

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2995	2967	5.14
2	A	2985	2958	38.99
3	A	2979	2952	74.41
4	A	2956	2929	23.65
5	A	2947	2920	2.32
6	A	2945	2918	6.20
7	A	2935	2908	14.57
8	A	1456	1443	0.56
9	A	1440	1427	7.62
10	A	1435	1421	0.04
11	A	1430	1417	0.55
12	A	1347	1335	0.49
13	A	1341	1329	0.94
14	A	1325	1313	0.45
15	A	1275	1263	0.00
16	A	1266	1254	1.41
17	A	1192	1181	0.47
18	A	1177	1166	0.00
19	A	1099	1089	0.06
20	A	1019	1010	0.51
21	A	999	990	0.02
22	A	928	919	1.61
23	A	825	818	0.02
24	A	816	808	2.63
25	A	722	716	0.02
26	A	502	497	0.22
27	A	383	380	0.00
28	A	299	296	0.00
29	A	169	167	0.00
30	B	3001	2974	114.46
31	B	2991	2964	114.95
32	B	2985	2958	49.76
33	B	2975	2948	9.23
34	B	2949	2922	47.26
35	B	2941	2914	14.89
36	B	2937	2910	27.61
37	B	1452	1439	22.66
38	B	1433	1420	9.74
39	B	1429	1416	0.87
40	B	1345	1333	1.47
41	B	1332	1320	0.15
42	B	1328	1316	0.49
43	B	1305	1293	0.16
44	B	1268	1257	1.10
45	B	1186	1175	0.61
46	B	1167	1156	0.97
47	B	1113	1103	0.31
48	B	1002	993	0.44
49	B	991	982	0.60
50	B	933	925	2.68
51	B	841	833	0.29
52	B	794	787	3.82
53	B	710	704	1.54
54	B	471	467	0.39
55	B	324	321	0.05
56	B	267	264	0.09
57	B	106	105	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42379.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 41993.5 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 PBEPBE/6-311G**

A	B	C
0.10345	0.09436	0.05661

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.779
C2	0.710	1.105	0.969
C3	-0.710	-1.105	0.969
C4	0.000	1.579	-0.313
C5	0.000	-1.579	-0.313
C6	0.304	0.705	-1.544
C7	-0.304	-0.705	-1.544
H8	-0.747	0.464	2.447
H9	0.747	-0.464	2.447
H10	1.722	0.762	0.686
H11	-1.722	-0.762	0.686
H12	0.871	1.966	1.641
H13	-0.871	-1.966	1.641
H14	0.331	2.607	-0.538
H15	-0.331	-2.607	-0.538
H16	-1.092	1.643	-0.150
H17	1.092	-1.643	-0.150
H18	1.403	0.624	-1.641
H19	-1.403	-0.624	-1.641
H20	-0.040	1.229	-2.453
H21	0.040	-1.229	-2.453

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		1.5429	1.5429	2.6211	2.6211	3.4105	3.4105	1.1042	1.1042	2.1767	2.1767	2.1543	2.1543	3.5037	3.5037	2.7588	2.7588	3.7486	3.7486	4.4071	4.4071
C2	1.5429		2.6271	1.5409	3.0582	2.5774	3.2593	2.1716	2.1556	1.1052	3.0787	1.1032	3.5184	2.1618	4.1397	2.1883	2.9916	2.7431	3.7774	3.5062	4.1965
C3	1.5429	2.6271		3.0582	1.5409	3.2593	2.5774	2.1556	2.1716	3.0787	1.1052	3.5184	1.1032	4.1397	2.1618	2.9916	2.1883	3.7774	2.7431	4.1965	3.5062
C4	2.6211	1.5409	3.0582		3.1573	1.5394	2.6120	3.0691	3.5143	2.1520	3.0727	2.1744	4.1400	1.1034	4.2049	1.1059	3.4054	2.1544	2.9296	2.1685	3.5303
C5	2.6211	3.0582	1.5409	3.1573		2.6120	1.5394	3.5143	3.0691	3.0727	2.1520	4.1400	2.1744	4.2049	1.1034	3.4054	1.1059	2.9296	2.1544	3.5303	2.1685
C6	3.4105	2.5774	3.2593	1.5394	2.6120		1.5356	4.1339	4.1822	2.6435	3.3510	3.4719	4.3194	2.1517	3.5192	2.1843	2.8422	1.1066	2.1657	1.1043	2.1533
C7	3.4105	3.2593	2.5774	2.6120	1.5394	1.5356		4.1822	4.1339	3.3510	2.6435	4.3194	3.4719	3.5192	2.1517	2.8422	2.1843	2.1657	1.1066	2.1533	1.1043
H8	1.1042	2.1716	2.1556	3.0691	3.5143	4.1339	4.1822		1.7585	3.0465	2.3564	2.3497	2.5629	3.8295	4.3032	2.8725	3.8161	4.6212	4.2805	5.0094	5.2437
H9	1.1042	2.1556	2.1716	3.5143	3.0691	4.1822	4.1339	1.7585		2.3564	3.0465	2.5629	2.3497	4.3032	3.8295	3.8161	2.8725	4.2805	4.6212	5.2437	5.0094
H10	2.1767	1.1052	3.0787	2.1520	3.0727	2.6435	3.3510	3.0465	2.3564		3.7653	1.7562	3.8822	2.6154	4.1305	3.0645	2.6226	2.3527	4.1352	3.6304	4.0800
H11	2.1767	3.0787	1.1052	3.0727	2.1520	3.3510	2.6435	2.3564	3.0465	3.7653		3.8822	1.7562	4.1305	2.6154	2.6226	3.0645	4.1352	2.3527	4.0800	3.6304
H12	2.1543	1.1032	3.5184	2.1744	4.1400	3.4719	4.3194	2.3497	2.5629	1.7562	3.8822		4.2998	2.3351	5.2060	2.6765	4.0344	3.5849	4.7588	4.2585	5.2589
H13	2.1543	3.5184	1.1032	4.1400	2.1744	4.3194	3.4719	2.5629	2.3497	3.8822	1.7562	4.2998		5.2060	2.3351	4.0344	2.6765	4.7588	3.5849	5.2589	4.2585
H14	3.5037	2.1618	4.1397	1.1034	4.2049	2.1517	3.5192	3.8295	4.3032	2.6154	4.1305	2.3351	5.2060		5.2560	1.7619	4.3350	2.5095	3.8291	2.3882	4.2972
H15	3.5037	4.1397	2.1618	4.2049	1.1034	3.5192	2.1517	4.3032	3.8295	4.1305	2.6154	5.2060	2.3351	5.2560		4.3350	1.7619	3.8291	2.5095	4.2972	2.3882
H16	2.7588	2.1883	2.9916	1.1059	3.4054	2.1843	2.8422	2.8725	3.8161	3.0645	2.6226	2.6765	4.0344	1.7619	4.3350		3.9451	3.0798	2.7310	2.5656	3.8516
H17	2.7588	2.9916	2.1883	3.4054	1.1059	2.8422	2.1843	3.8161	2.8725	2.6226	3.0645	4.0344	2.6765	4.3350	1.7619	3.9451		2.7310	3.0798	3.8516	2.5656
H18	3.7486	2.7431	3.7774	2.1544	2.9296	1.1066	2.1657	4.6212	4.2805	2.3527	4.1352	3.5849	4.7588	2.5095	3.8291	3.0798	2.7310		3.0714	1.7636	2.4395
H19	3.7486	3.7774	2.7431	2.9296	2.1544	2.1657	1.1066	4.2805	4.6212	4.1352	2.3527	4.7588	3.5849	3.8291	2.5095	2.7310	3.0798	3.0714		2.4395	1.7636
H20	4.4071	3.5062	4.1965	2.1685	3.5303	1.1043	2.1533	5.0094	5.2437	3.6304	4.0800	4.2585	5.2589	2.3882	4.2972	2.5656	3.8516	1.7636	2.4395		2.4592
H21	4.4071	4.1965	3.5062	3.5303	2.1685	2.1533	1.1043	5.2437	5.0094	4.0800	3.6304	5.2589	4.2585	4.2972	2.3882	3.8516	2.5656	2.4395	1.7636	2.4592

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.415	C1	C2	H10	109.458
C1	C2	H12	107.845	C1	C3	C5	116.415
C1	C3	H11	109.458	C1	C3	H13	107.845
C2	C1	C3	116.714	C2	C1	H8	109.120
C2	C1	H9	107.888	C2	C4	C6	113.593
C2	C4	H14	108.546	C2	C4	H16	110.461
C3	C1	H8	107.888	C3	C1	H9	109.120
C3	C5	C7	113.593	C3	C5	H15	108.546
C3	C5	H17	110.461	C4	C2	H10	107.697
C4	C2	H12	109.526	C4	C6	C7	116.298
C4	C6	H18	107.903	C4	C6	H20	109.114
C5	C3	H11	107.697	C5	C3	H13	109.526
C5	C7	C6	116.298	C5	C7	H19	107.903
C5	C7	H21	109.114	C6	C4	H14	107.869
C6	C4	H16	110.247	C6	C7	H19	109.018
C6	C7	H21	108.195	C7	C5	H15	107.869
C7	C5	H17	110.247	C7	C6	H18	109.018
C7	C6	H20	108.195	H8	C1	H9	105.553
H10	C2	H12	105.350	H11	C3	H13	105.350
H14	C4	H16	105.777	H15	C5	H17	105.777
H18	C6	H20	105.821	H19	C7	H21	105.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.217
2	C	-0.256
3	C	-0.256
4	C	-0.244
5	C	-0.244
6	C	-0.236
7	C	-0.236
8	H	0.122
9	H	0.122
10	H	0.120
11	H	0.120
12	H	0.122
13	H	0.122
14	H	0.123
15	H	0.123
16	H	0.119
17	H	0.119
18	H	0.118
19	H	0.118
20	H	0.120
21	H	0.120

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	-0.009	0.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.121	-0.117	0.000
y	-0.117	-47.022	0.000
z	0.000	0.000	-47.472

Traceless
	x	y	z
x	0.127	-0.117	0.000
y	-0.117	0.275	0.000
z	0.000	0.000	-0.401

Polar
3z²-r²	-0.802
x²-y²	-0.099
xy	-0.117
xz	0.000
yz	0.000

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

	x	y	z
x	10.798	0.436	0.000
y	0.436	12.293	0.000
z	0.000	0.000	12.738

<r²> (average value of r²) Å²

<r²>	230.784
(<r²>)^1/2	15.192

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)