CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-274.430745
Energy at 298.15K	-274.447598
HF Energy	-273.293979
Nuclear repulsion energy	328.636212

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2960	4.97
2	A	3092	2953	22.38
3	A	3083	2945	72.48
4	A	3060	2922	19.94
5	A	3049	2913	6.83
6	A	3045	2908	13.20
7	A	3042	2906	19.71
8	A	1536	1467	0.27
9	A	1522	1453	4.32
10	A	1514	1446	0.23
11	A	1510	1442	0.00
12	A	1433	1369	0.29
13	A	1430	1365	0.81
14	A	1402	1339	1.48
15	A	1335	1275	0.06
16	A	1326	1267	1.66
17	A	1253	1196	0.60
18	A	1239	1183	0.11
19	A	1153	1101	0.03
20	A	1070	1022	0.20
21	A	1046	999	0.02
22	A	981	937	1.27
23	A	867	828	0.00
24	A	855	816	1.11
25	A	755	721	0.01
26	A	513	490	0.06
27	A	399	381	0.00
28	A	308	294	0.00
29	A	169	162	0.00
30	B	3108	2968	125.19
31	B	3097	2958	85.64
32	B	3091	2952	51.97
33	B	3081	2942	10.61
34	B	3052	2915	38.89
35	B	3047	2910	31.63
36	B	3040	2903	19.13
37	B	1530	1461	15.80
38	B	1515	1447	5.94
39	B	1508	1441	0.69
40	B	1426	1362	1.09
41	B	1417	1354	0.19
42	B	1410	1347	1.11
43	B	1375	1313	0.17
44	B	1329	1269	0.97
45	B	1249	1192	0.58
46	B	1227	1172	1.00
47	B	1165	1113	0.26
48	B	1051	1004	0.23
49	B	1038	991	0.46
50	B	981	937	2.27
51	B	883	843	0.24
52	B	830	792	1.76
53	B	746	712	0.87
54	B	497	474	0.18
55	B	333	319	0.01
56	B	273	261	0.01
57	B	135	129	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44256.5 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 42269.4 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 CCD/6-311G**

A	B	C
0.10472	0.09459	0.05724

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.779
C2	0.730	1.083	0.962
C3	-0.730	-1.083	0.962
C4	0.000	1.567	-0.305
C5	0.000	-1.567	-0.305
C6	0.300	0.707	-1.544
C7	-0.300	-0.707	-1.544
H8	-0.734	0.482	2.439
H9	0.734	-0.482	2.439
H10	1.719	0.710	0.660
H11	-1.719	-0.710	0.660
H12	0.920	1.936	1.626
H13	-0.920	-1.936	1.626
H14	0.323	2.593	-0.524
H15	-0.323	-2.593	-0.524
H16	-1.084	1.615	-0.127
H17	1.084	-1.615	-0.127
H18	1.392	0.633	-1.648
H19	-1.392	-0.633	-1.648
H20	-0.062	1.230	-2.440
H21	0.062	-1.230	-2.440

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		1.5406	1.5406	2.6073	2.6073	3.4104	3.4104	1.0984	1.0984	2.1699	2.1699	2.1487	2.1487	3.4832	3.4832	2.7236	2.7236	3.7528	3.7528	4.3947	4.3947
C2	1.5406		2.6121	1.5401	3.0266	2.5701	3.2469	2.1650	2.1515	1.0986	3.0499	1.0975	3.5037	2.1576	4.1024	2.1821	2.9309	2.7299	3.7762	3.4956	4.1672
C3	1.5406	2.6121		3.0266	1.5401	3.2469	2.5701	2.1515	2.1650	3.0499	1.0986	3.5037	1.0975	4.1024	2.1576	2.9309	2.1821	3.7762	2.7299	4.1672	3.4956
C4	2.6073	1.5401	3.0266		3.1347	1.5383	2.6071	3.0404	3.5020	2.1496	3.0118	2.1702	4.1043	1.0976	4.1788	1.0996	3.3667	2.1487	2.9298	2.1625	3.5194
C5	2.6073	3.0266	1.5401	3.1347		2.6071	1.5383	3.5020	3.0404	3.0118	2.1496	4.1043	2.1702	4.1788	1.0976	3.3667	1.0996	2.9298	2.1487	3.5194	2.1625
C6	3.4104	2.5701	3.2469	1.5383	2.6071		1.5354	4.1208	4.1788	2.6217	3.3077	3.4559	4.3034	2.1447	3.5097	2.1787	2.8307	1.1000	2.1606	1.0984	2.1469
C7	3.4104	3.2469	2.5701	2.6071	1.5383	1.5354		4.1788	4.1208	3.3077	2.6217	4.3034	3.4559	3.5097	2.1447	2.8307	2.1787	2.1606	1.1000	2.1469	1.0984
H8	1.0984	2.1650	2.1515	3.0404	3.5020	4.1208	4.1788		1.7564	3.0383	2.3560	2.3478	2.5570	3.7886	4.2898	2.8270	3.7800	4.6094	4.2868	4.9811	5.2308
H9	1.0984	2.1515	2.1650	3.5020	3.0404	4.1788	4.1208	1.7564		2.3560	3.0383	2.5570	2.3478	4.2898	3.7886	3.7800	2.8270	4.2868	4.6094	5.2308	4.9811
H10	2.1699	1.0986	3.0499	2.1496	3.0118	2.6217	3.3077	3.0383	2.3560		3.7191	1.7527	3.8594	2.6266	4.0597	3.0490	2.5355	2.3329	4.1001	3.6127	4.0150
H11	2.1699	3.0499	1.0986	3.0118	2.1496	3.3077	2.6217	2.3560	3.0383	3.7191		3.8594	1.7527	4.0597	2.6266	2.5355	3.0490	4.1001	2.3329	4.0150	3.6127
H12	2.1487	1.0975	3.5037	2.1702	4.1043	3.4559	4.3034	2.3478	2.5570	1.7527	3.8594		4.2865	2.3264	5.1651	2.6823	3.9634	3.5552	4.7607	4.2418	5.2237
H13	2.1487	3.5037	1.0975	4.1043	2.1702	4.3034	3.4559	2.5570	2.3478	3.8594	1.7527	4.2865		5.1651	2.3264	3.9634	2.6823	4.7607	3.5552	5.2237	4.2418
H14	3.4832	2.1576	4.1024	1.0976	4.1788	2.1447	3.5097	3.7886	4.2898	2.6266	4.0597	2.3264	5.1651		5.2265	1.7588	4.2950	2.5002	3.8226	2.3826	4.2841
H15	3.4832	4.1024	2.1576	4.1788	1.0976	3.5097	2.1447	4.2898	3.7886	4.0597	2.6266	5.1651	2.3264	5.2265		4.2950	1.7588	3.8226	2.5002	4.2841	2.3826
H16	2.7236	2.1821	2.9309	1.0996	3.3667	2.1787	2.8307	2.8270	3.7800	3.0490	2.5355	2.6823	3.9634	1.7588	4.2950		3.8904	3.0676	2.7313	2.5575	3.8409
H17	2.7236	2.9309	2.1821	3.3667	1.0996	2.8307	2.1787	3.7800	2.8270	2.5355	3.0490	3.9634	2.6823	4.2950	1.7588	3.8904		2.7313	3.0676	3.8409	2.5575
H18	3.7528	2.7299	3.7762	2.1487	2.9298	1.1000	2.1606	4.6094	4.2868	2.3329	4.1001	3.5552	4.7607	2.5002	3.8226	3.0676	2.7313		3.0587	1.7598	2.4221
H19	3.7528	3.7762	2.7299	2.9298	2.1487	2.1606	1.1000	4.2868	4.6094	4.1001	2.3329	4.7607	3.5552	3.8226	2.5002	2.7313	3.0676	3.0587		2.4221	1.7598
H20	4.3947	3.4956	4.1672	2.1625	3.5194	1.0984	2.1469	4.9811	5.2308	3.6127	4.0150	4.2418	5.2237	2.3826	4.2841	2.5575	3.8409	1.7598	2.4221		2.4625
H21	4.3947	4.1672	3.4956	3.5194	2.1625	2.1469	1.0984	5.2308	4.9811	4.0150	3.6127	5.2237	4.2418	4.2841	2.3826	3.8409	2.5575	2.4221	1.7598	2.4625

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.629	C1	C2	H10	109.470
C1	C2	H12	107.892	C1	C3	C5	115.629
C1	C3	H11	109.470	C1	C3	H13	107.892
C2	C1	C3	115.936	C2	C1	H8	109.101
C2	C1	H9	108.056	C2	C4	C6	113.208
C2	C4	H14	108.601	C2	C4	H16	110.401
C3	C1	H8	108.056	C3	C1	H9	109.101
C3	C5	C7	113.208	C3	C5	H15	108.601
C3	C5	H17	110.401	C4	C2	H10	107.935
C4	C2	H12	109.590	C4	C6	C7	116.037
C4	C6	H18	107.907	C4	C6	H20	109.060
C5	C3	H11	107.935	C5	C3	H13	109.590
C5	C7	C6	116.037	C5	C7	H19	107.907
C5	C7	H21	109.060	C6	C4	H14	107.734
C6	C4	H16	110.260	C6	C7	H19	109.021
C6	C7	H21	108.051	C7	C5	H15	107.734
C7	C5	H17	110.260	C7	C6	H18	109.021
C7	C6	H20	108.051	H8	C1	H9	106.165
H10	C2	H12	105.899	H11	C3	H13	105.899
H14	C4	H16	106.355	H15	C5	H17	106.355
H18	C6	H20	106.351	H19	C7	H21	106.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

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

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)