CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-273.837171
Energy at 298.15K	-273.854026
HF Energy	-273.112152
Nuclear repulsion energy	325.367161

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	2917	4.06
2	A	3034	2911	16.48
3	A	3025	2903	89.26
4	A	3005	2884	20.64
5	A	2996	2874	9.04
6	A	2989	2867	4.42
7	A	2988	2867	19.71
8	A	1567	1504	0.29
9	A	1553	1490	3.37
10	A	1551	1488	0.28
11	A	1548	1485	1.06
12	A	1437	1379	1.07
13	A	1432	1374	0.57
14	A	1406	1349	0.04
15	A	1340	1285	0.32
16	A	1335	1281	0.91
17	A	1267	1216	0.35
18	A	1251	1200	0.02
19	A	1152	1105	0.01
20	A	1086	1042	0.71
21	A	1035	993	0.09
22	A	990	950	1.62
23	A	877	842	0.60
24	A	839	805	0.83
25	A	741	711	0.00
26	A	525	504	0.17
27	A	399	383	0.00
28	A	314	301	0.00
29	A	172	165	0.00
30	B	3051	2927	149.08
31	B	3039	2916	68.11
32	B	3032	2909	72.80
33	B	3021	2899	12.44
34	B	2995	2874	29.81
35	B	2994	2873	30.53
36	B	2984	2863	18.67
37	B	1567	1504	16.45
38	B	1547	1485	5.81
39	B	1546	1483	0.92
40	B	1444	1386	1.71
41	B	1426	1368	0.03
42	B	1410	1353	0.02
43	B	1408	1351	0.30
44	B	1336	1282	0.62
45	B	1255	1204	0.70
46	B	1241	1191	1.08
47	B	1166	1119	0.04
48	B	1065	1021	0.59
49	B	1031	989	0.36
50	B	988	948	2.29
51	B	887	851	0.65
52	B	826	792	2.00
53	B	760	730	1.26
54	B	502	482	0.26
55	B	341	328	0.04
56	B	272	261	0.08
57	B	132	127	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44078.4 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 42293.2 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 CCD/6-31G

A	B	C
0.10264	0.09259	0.05603

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

Geometric Data calculated at CCD/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.799
C2	0.736	1.096	0.973
C3	-0.736	-1.096	0.973
C4	0.000	1.583	-0.309
C5	0.000	-1.583	-0.309
C6	0.305	0.714	-1.562
C7	-0.305	-0.714	-1.562
H8	-0.740	0.484	2.463
H9	0.740	-0.484	2.463
H10	1.734	0.723	0.673
H11	-1.734	-0.723	0.673
H12	0.923	1.957	1.641
H13	-0.923	-1.957	1.641
H14	0.321	2.618	-0.529
H15	-0.321	-2.618	-0.529
H16	-1.092	1.626	-0.132
H17	1.092	-1.626	-0.132
H18	1.405	0.635	-1.663
H19	-1.405	-0.635	-1.663
H20	-0.055	1.242	-2.464
H21	0.055	-1.242	-2.464

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		1.5572	1.5572	2.6356	2.6356	3.4487	3.4487	1.1063	1.1063	2.1900	2.1900	2.1695	2.1695	3.5177	3.5177	2.7501	2.7501	3.7898	3.7898	4.4406	4.4406
C2	1.5572		2.6411	1.5565	3.0599	2.5997	3.2841	2.1849	2.1718	1.1065	3.0824	1.1056	3.5386	2.1785	4.1435	2.2011	2.9595	2.7588	3.8125	3.5306	4.2130
C3	1.5572	2.6411		3.0599	1.5565	3.2841	2.5997	2.1718	2.1849	3.0824	1.1065	3.5386	1.1056	4.1435	2.1785	2.9595	2.2011	3.8125	2.7588	4.2130	3.5306
C4	2.6356	1.5565	3.0599		3.1660	1.5553	2.6338	3.0718	3.5360	2.1702	3.0474	2.1897	4.1456	1.1057	4.2189	1.1070	3.3945	2.1698	2.9546	2.1832	3.5541
C5	2.6356	3.0599	1.5565	3.1660		2.6338	1.5553	3.5360	3.0718	3.0474	2.1702	4.1456	2.1897	4.2189	1.1057	3.3945	1.1070	2.9546	2.1698	3.5541	2.1832
C6	3.4487	2.5997	3.2841	1.5553	2.6338		1.5520	4.1644	4.2215	2.6524	3.3487	3.4911	4.3474	2.1664	3.5436	2.1976	2.8529	1.1077	2.1804	1.1063	2.1685
C7	3.4487	3.2841	2.5997	2.6338	1.5553	1.5520		4.2215	4.1644	3.3487	2.6524	4.3474	3.4911	3.5436	2.1664	2.8529	2.1976	2.1804	1.1077	2.1685	1.1063
H8	1.1063	2.1849	2.1718	3.0718	3.5360	4.1644	4.2215		1.7694	3.0630	2.3766	2.3686	2.5823	3.8248	4.3304	2.8564	3.8136	4.6530	4.3267	5.0320	5.2812
H9	1.1063	2.1718	2.1849	3.5360	3.0718	4.2215	4.1644	1.7694		2.3766	3.0630	2.5823	2.3686	4.3304	3.8248	3.8136	2.8564	4.3267	4.6530	5.2812	5.0320
H10	2.1900	1.1065	3.0824	2.1702	3.0474	2.6524	3.3487	3.0630	2.3766		3.7571	1.7658	3.8960	2.6522	4.1020	3.0739	2.5647	2.3608	4.1420	3.6486	4.0649
H11	2.1900	3.0824	1.1065	3.0474	2.1702	3.3487	2.6524	2.3766	3.0630	3.7571		3.8960	1.7658	4.1020	2.6522	2.5647	3.0739	4.1420	2.3608	4.0649	3.6486
H12	2.1695	1.1056	3.5386	2.1897	4.1456	3.4911	4.3474	2.3686	2.5823	1.7658	3.8960		4.3275	2.3475	5.2142	2.7044	4.0015	3.5917	4.8021	4.2807	5.2769
H13	2.1695	3.5386	1.1056	4.1456	2.1897	4.3474	3.4911	2.5823	2.3686	3.8960	1.7658	4.3275		5.2142	2.3475	4.0015	2.7044	4.8021	3.5917	5.2769	4.2807
H14	3.5177	2.1785	4.1435	1.1057	4.2189	2.1664	3.5436	3.8248	4.3304	2.6522	4.1020	2.3475	5.2142		5.2751	1.7710	4.3321	2.5288	3.8533	2.4040	4.3263
H15	3.5177	4.1435	2.1785	4.2189	1.1057	3.5436	2.1664	4.3304	3.8248	4.1020	2.6522	5.2142	2.3475	5.2751		4.3321	1.7710	3.8533	2.5288	4.3263	2.4040
H16	2.7501	2.2011	2.9595	1.1070	3.3945	2.1976	2.8529	2.8564	3.8136	3.0739	2.5647	2.7044	4.0015	1.7710	4.3321		3.9177	3.0926	2.7491	2.5815	3.8710
H17	2.7501	2.9595	2.2011	3.3945	1.1070	2.8529	2.1976	3.8136	2.8564	2.5647	3.0739	4.0015	2.7044	4.3321	1.7710	3.9177		2.7491	3.0926	3.8710	2.5815
H18	3.7898	2.7588	3.8125	2.1698	2.9546	1.1077	2.1804	4.6530	4.3267	2.3608	4.1420	3.5917	4.8021	2.5288	3.8533	3.0926	2.7491		3.0842	1.7728	2.4473
H19	3.7898	3.8125	2.7588	2.9546	2.1698	2.1804	1.1077	4.3267	4.6530	4.1420	2.3608	4.8021	3.5917	3.8533	2.5288	2.7491	3.0926	3.0842		2.4473	1.7728
H20	4.4406	3.5306	4.2130	2.1832	3.5541	1.1063	2.1685	5.0320	5.2812	3.6486	4.0649	4.2807	5.2769	2.4040	4.3263	2.5815	3.8710	1.7728	2.4473		2.4868
H21	4.4406	4.2130	3.5306	3.5541	2.1832	2.1685	1.1063	5.2812	5.0320	4.0649	3.6486	5.2769	4.2807	4.3263	2.4040	3.8710	2.5815	2.4473	1.7728	2.4868

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.651	C1	C2	H10	109.433
C1	C2	H12	107.916	C1	C3	C5	115.651
C1	C3	H11	109.433	C1	C3	H13	107.916
C2	C1	C3	115.989	C2	C1	H8	109.057
C2	C1	H9	108.056	C2	C4	C6	113.319
C2	C4	H14	108.647	C2	C4	H16	110.321
C3	C1	H8	108.056	C3	C1	H9	109.057
C3	C5	C7	113.319	C3	C5	H15	108.647
C3	C5	H17	110.321	C4	C2	H10	107.971
C4	C2	H12	109.513	C4	C6	C7	115.908
C4	C6	H18	107.956	C4	C6	H20	109.053
C5	C3	H11	107.971	C5	C3	H13	109.513
C5	C7	C6	115.908	C5	C7	H19	107.956
C5	C7	H21	109.053	C6	C4	H14	107.809
C6	C4	H16	110.127	C6	C7	H19	108.980
C6	C7	H21	108.149	C7	C5	H15	107.809
C7	C5	H17	110.127	C7	C6	H18	108.980
C7	C6	H20	108.149	H8	C1	H9	106.197
H10	C2	H12	105.930	H11	C3	H13	105.930
H14	C4	H16	106.334	H15	C5	H17	106.334
H18	C6	H20	106.393	H19	C7	H21	106.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CCD/6-31G

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: CCD/6-31G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)