CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-274.147331
Energy at 298.15K	-274.164252
HF Energy	-273.229188
Nuclear repulsion energy	329.758515

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	2959	6.15
2	A	3133	2955	15.63
3	A	3123	2945	52.75
4	A	3095	2918	21.35
5	A	3087	2911	9.38
6	A	3082	2906	3.19
7	A	3079	2903	25.31
8	A	1575	1485	0.28
9	A	1559	1470	4.96
10	A	1550	1462	0.01
11	A	1549	1461	0.28
12	A	1448	1366	0.19
13	A	1441	1359	1.20
14	A	1418	1337	1.50
15	A	1353	1276	0.02
16	A	1344	1267	1.60
17	A	1271	1199	0.54
18	A	1258	1186	0.06
19	A	1170	1103	0.07
20	A	1087	1025	0.58
21	A	1063	1002	0.01
22	A	996	939	1.95
23	A	882	832	0.16
24	A	869	820	1.56
25	A	767	723	0.02
26	A	525	495	0.25
27	A	410	387	0.00
28	A	316	298	0.01
29	A	177	167	0.00
30	B	3149	2969	96.29
31	B	3138	2959	61.45
32	B	3131	2953	47.23
33	B	3124	2946	10.17
34	B	3088	2912	32.21
35	B	3084	2908	34.72
36	B	3076	2900	18.02
37	B	1570	1480	18.63
38	B	1551	1463	7.19
39	B	1547	1458	0.68
40	B	1441	1358	1.56
41	B	1431	1350	0.04
42	B	1425	1344	1.27
43	B	1392	1313	0.14
44	B	1348	1271	1.16
45	B	1265	1193	0.65
46	B	1244	1173	1.24
47	B	1185	1117	0.31
48	B	1066	1005	0.40
49	B	1054	994	0.58
50	B	994	937	2.40
51	B	899	848	0.42
52	B	845	796	2.73
53	B	761	718	1.58
54	B	509	480	0.34
55	B	342	322	0.05
56	B	278	262	0.10
57	B	142	134	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44918.3 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 42358.0 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 MP2/6-31G*

A	B	C
0.10549	0.09532	0.05770

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.768
C2	0.717	1.090	0.963
C3	-0.717	-1.090	0.963
C4	0.000	1.559	-0.310
C5	0.000	-1.559	-0.310
C6	0.311	0.698	-1.537
C7	-0.311	-0.698	-1.537
H8	-0.737	0.471	2.431
H9	0.737	-0.471	2.431
H10	1.722	0.749	0.683
H11	-1.722	-0.749	0.683
H12	0.875	1.943	1.635
H13	-0.875	-1.943	1.635
H14	0.316	2.585	-0.536
H15	-0.316	-2.585	-0.536
H16	-1.085	1.609	-0.143
H17	1.085	-1.609	-0.143
H18	1.399	0.588	-1.624
H19	-1.399	-0.588	-1.624
H20	-0.029	1.207	-2.447
H21	0.029	-1.207	-2.447

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		1.5331	1.5331	2.5981	2.5981	3.3916	3.3916	1.0976	1.0976	2.1689	2.1689	2.1346	2.1346	3.4776	3.4776	2.7237	2.7237	3.7160	3.7160	4.3842	4.3842
C2	1.5331		2.6097	1.5344	3.0259	2.5626	3.2405	2.1566	2.1429	1.0983	3.0674	1.0965	3.4904	2.1549	4.1020	2.1768	2.9404	2.7224	3.7399	3.4924	4.1686
C3	1.5331	2.6097		3.0259	1.5344	3.2405	2.5626	2.1429	2.1566	3.0674	1.0983	3.4904	1.0965	4.1020	2.1549	2.9404	2.1768	3.7399	2.7224	4.1686	3.4924
C4	2.5981	1.5344	3.0259		3.1189	1.5310	2.5874	3.0396	3.4896	2.1466	3.0462	2.1667	4.1003	1.0971	4.1630	1.0989	3.3531	2.1511	2.8802	2.1657	3.4956
C5	2.5981	3.0259	1.5344	3.1189		2.5874	1.5310	3.4896	3.0396	3.0462	2.1466	4.1003	2.1667	4.1630	1.0971	3.3531	1.0989	2.8802	2.1511	3.4956	2.1657
C6	3.3916	2.5626	3.2405	1.5310	2.5874		1.5274	4.1095	4.1575	2.6303	3.3392	3.4534	4.2935	2.1365	3.4887	2.1728	2.8036	1.0970	2.1412	1.0972	2.1295
C7	3.3916	3.2405	2.5626	2.5874	1.5310	1.5274		4.1575	4.1095	3.3392	2.6303	4.2935	3.4534	3.4887	2.1365	2.8036	2.1728	2.1412	1.0970	2.1295	1.0972
H8	1.0976	2.1566	2.1429	3.0396	3.4896	4.1095	4.1575		1.7501	3.0301	2.3480	2.3233	2.5452	3.7924	4.2804	2.8354	3.7778	4.5845	4.2425	4.9830	5.2145
H9	1.0976	2.1429	2.1566	3.4896	3.0396	4.1575	4.1095	1.7501		2.3480	3.0301	2.5452	2.3233	4.2804	3.7924	3.7778	2.8354	4.2425	4.5845	5.2145	4.9830
H10	2.1689	1.0983	3.0674	2.1466	3.0462	2.6303	3.3392	3.0301	2.3480		3.7557	1.7463	3.8593	2.6144	4.0935	3.0498	2.5782	2.3347	4.1048	3.6152	4.0600
H11	2.1689	3.0674	1.0983	3.0462	2.1466	3.3392	2.6303	2.3480	3.0301	3.7557		3.8593	1.7463	4.0935	2.6144	2.5782	3.0498	4.1048	2.3347	4.0600	3.6152
H12	2.1346	1.0965	3.4904	2.1667	4.1003	3.4534	4.2935	2.3233	2.5452	1.7463	3.8593		4.2610	2.3322	5.1609	2.6671	3.9773	3.5679	4.7111	4.2447	5.2243
H13	2.1346	3.4904	1.0965	4.1003	2.1667	4.2935	3.4534	2.5452	2.3233	3.8593	1.7463	4.2610		5.1609	2.3322	3.9773	2.6671	4.7111	3.5679	5.2243	4.2447
H14	3.4776	2.1549	4.1020	1.0971	4.1630	2.1365	3.4887	3.7924	4.2804	2.6144	4.0935	2.3322	5.1609		5.2092	1.7524	4.2823	2.5189	3.7677	2.3809	4.2560
H15	3.4776	4.1020	2.1549	4.1630	1.0971	3.4887	2.1365	4.2804	3.7924	4.0935	2.6144	5.1609	2.3322	5.2092		4.2823	1.7524	3.7677	2.5189	4.2560	2.3809
H16	2.7237	2.1768	2.9404	1.0989	3.3531	2.1728	2.8036	2.8354	3.7778	3.0498	2.5782	2.6671	3.9773	1.7524	4.2823		3.8812	3.0668	2.6680	2.5655	3.8049
H17	2.7237	2.9404	2.1768	3.3531	1.0989	2.8036	2.1728	3.7778	2.8354	2.5782	3.0498	3.9773	2.6671	4.2823	1.7524	3.8812		2.6680	3.0668	3.8049	2.5655
H18	3.7160	2.7224	3.7399	2.1511	2.8802	1.0970	2.1412	4.5845	4.2425	2.3347	4.1048	3.5679	4.7111	2.5189	3.7677	3.0668	2.6680		3.0352	1.7607	2.4032
H19	3.7160	3.7399	2.7224	2.8802	2.1511	2.1412	1.0970	4.2425	4.5845	4.1048	2.3347	4.7111	3.5679	3.7677	2.5189	2.6680	3.0668	3.0352		2.4032	1.7607
H20	4.3842	3.4924	4.1686	2.1657	3.4956	1.0972	2.1295	4.9830	5.2145	3.6152	4.0600	4.2447	5.2243	2.3809	4.2560	2.5655	3.8049	1.7607	2.4032		2.4148
H21	4.3842	4.1686	3.4924	3.4956	2.1657	2.1295	1.0972	5.2145	4.9830	4.0600	3.6152	5.2243	4.2447	4.2560	2.3809	3.8049	2.5655	2.4032	1.7607	2.4148

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.767	C1	C2	H10	109.923
C1	C2	H12	107.372	C1	C3	C5	115.767
C1	C3	H11	109.923	C1	C3	H13	107.372
C2	C1	C3	116.665	C2	C1	H8	109.006
C2	C1	H9	107.949	C2	C4	C6	113.439
C2	C4	H14	108.808	C2	C4	H16	110.421
C3	C1	H8	107.949	C3	C1	H9	109.006
C3	C5	C7	113.439	C3	C5	H15	108.808
C3	C5	H17	110.421	C4	C2	H10	108.102
C4	C2	H12	109.763	C4	C6	C7	115.561
C4	C6	H18	108.754	C4	C6	H20	109.883
C5	C3	H11	108.102	C5	C3	H13	109.763
C5	C7	C6	115.561	C5	C7	H19	108.754
C5	C7	H21	109.883	C6	C4	H14	107.621
C6	C4	H16	110.338	C6	C7	H19	108.229
C6	C7	H21	107.328	C7	C5	H15	107.621
C7	C5	H17	110.338	C7	C6	H18	108.229
C7	C6	H20	107.328	H8	C1	H9	105.734
H10	C2	H12	105.430	H11	C3	H13	105.430
H14	C4	H16	105.882	H15	C5	H17	105.882
H18	C6	H20	106.725	H19	C7	H21	106.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)