CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-47.513539
Energy at 298.15K	-47.530307
HF Energy	-46.581686
Nuclear repulsion energy	184.101351

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	2964	8.21
2	A	3105	2959	19.74
3	A	3094	2948	67.16
4	A	3063	2919	24.42
5	A	3052	2908	16.93
6	A	3045	2902	1.35
7	A	3045	2901	44.16
8	A	1552	1479	0.14
9	A	1532	1460	6.90
10	A	1525	1453	0.51
11	A	1523	1451	0.01
12	A	1425	1358	0.25
13	A	1418	1352	1.08
14	A	1392	1326	1.29
15	A	1327	1264	0.02
16	A	1317	1255	2.15
17	A	1245	1187	0.86
18	A	1230	1172	0.05
19	A	1146	1091	0.06
20	A	1061	1011	0.47
21	A	1042	993	0.01
22	A	974	928	1.78
23	A	859	818	0.11
24	A	849	809	1.89
25	A	750	715	0.01
26	A	500	477	0.13
27	A	401	382	0.00
28	A	304	290	0.00
29	A	169	161	0.00
30	B	3122	2974	129.09
31	B	3110	2963	84.69
32	B	3103	2957	58.37
33	B	3094	2948	13.62
34	B	3055	2911	44.95
35	B	3051	2907	50.29
36	B	3040	2897	26.00
37	B	1546	1473	20.62
38	B	1530	1458	9.19
39	B	1519	1448	1.08
40	B	1415	1348	0.90
41	B	1407	1340	0.21
42	B	1400	1334	0.99
43	B	1361	1296	0.17
44	B	1322	1259	1.23
45	B	1238	1179	0.88
46	B	1219	1161	1.48
47	B	1158	1103	0.46
48	B	1041	992	0.32
49	B	1030	982	0.71
50	B	972	926	2.89
51	B	876	834	0.33
52	B	822	783	3.29
53	B	734	700	1.55
54	B	496	473	0.21
55	B	332	316	0.01
56	B	263	251	0.06
57	B	142	135	0.04

Unscaled Zero Point Vibrational Energy (zpe) 44225.2 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 42137.8 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/CEP-121G*

A	B	C
0.10475	0.09401	0.05719

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.786
C2	0.743	1.074	0.960
C3	-0.743	-1.074	0.960
C4	0.000	1.565	-0.301
C5	0.000	-1.565	-0.301
C6	0.299	0.710	-1.550
C7	-0.299	-0.710	-1.550
H8	-0.728	0.493	2.446
H9	0.728	-0.493	2.446
H10	1.723	0.685	0.652
H11	-1.723	-0.685	0.652
H12	0.952	1.925	1.623
H13	-0.952	-1.925	1.623
H14	0.314	2.596	-0.517
H15	-0.314	-2.596	-0.517
H16	-1.084	1.605	-0.117
H17	1.084	-1.605	-0.117
H18	1.392	0.639	-1.659
H19	-1.392	-0.639	-1.659
H20	-0.069	1.234	-2.443
H21	0.069	-1.234	-2.443

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		1.5451	1.5451	2.6091	2.6091	3.4235	3.4235	1.0993	1.0993	2.1740	2.1740	2.1538	2.1538	3.4846	3.4846	2.7157	2.7157	3.7704	3.7704	4.4063	4.4063
C2	1.5451		2.6118	1.5443	3.0183	2.5747	3.2508	2.1699	2.1591	1.0990	3.0450	1.0985	3.5079	2.1641	4.0948	2.1867	2.9078	2.7334	3.7887	3.5026	4.1674
C3	1.5451	2.6118		3.0183	1.5443	3.2508	2.5747	2.1591	2.1699	3.0450	1.0990	3.5079	1.0985	4.0948	2.1641	2.9078	2.1867	3.7887	2.7334	4.1674	3.5026
C4	2.6091	1.5443	3.0183		3.1310	1.5428	2.6125	3.0373	3.5089	2.1571	2.9904	2.1761	4.0977	1.0985	4.1787	1.1002	3.3558	2.1540	2.9398	2.1686	3.5259
C5	2.6091	3.0183	1.5443	3.1310		2.6125	1.5428	3.5089	3.0373	2.9904	2.1571	4.0977	2.1761	4.1787	1.0985	3.3558	1.1002	2.9398	2.1540	3.5259	2.1686
C6	3.4235	2.5747	3.2508	1.5428	2.6125		1.5405	4.1309	4.1943	2.6219	3.2987	3.4591	4.3093	2.1500	3.5169	2.1830	2.8329	1.1007	2.1660	1.0995	2.1521
C7	3.4235	3.2508	2.5747	2.6125	1.5428	1.5405		4.1943	4.1309	3.2987	2.6219	4.3093	3.4591	3.5169	2.1500	2.8329	2.1830	2.1660	1.1007	2.1521	1.0995
H8	1.0993	2.1699	2.1591	3.0373	3.5089	4.1309	4.1943		1.7591	3.0441	2.3655	2.3561	2.5641	3.7798	4.3001	2.8165	3.7758	4.6223	4.3093	4.9885	5.2459
H9	1.0993	2.1591	2.1699	3.5089	3.0373	4.1943	4.1309	1.7591		2.3655	3.0441	2.5641	2.3561	4.3001	3.7798	3.7758	2.8165	4.3093	4.6223	5.2459	4.9885
H10	2.1740	1.0990	3.0450	2.1571	2.9904	2.6219	3.2987	3.0441	2.3655		3.7090	1.7540	3.8615	2.6465	4.0349	3.0528	2.4990	2.3348	4.0986	3.6181	4.0000
H11	2.1740	3.0450	1.0990	2.9904	2.1571	3.2987	2.6219	2.3655	3.0441	3.7090		3.8615	1.7540	4.0349	2.6465	2.4990	3.0528	4.0986	2.3348	4.0000	3.6181
H12	2.1538	1.0985	3.5079	2.1761	4.0977	3.4591	4.3093	2.3561	2.5641	1.7540	3.8615		4.2951	2.3314	5.1595	2.6971	3.9381	3.5521	4.7789	4.2484	5.2243
H13	2.1538	3.5079	1.0985	4.0977	2.1761	4.3093	3.4591	2.5641	2.3561	3.8615	1.7540	4.2951		5.1595	2.3314	3.9381	2.6971	4.7789	3.5521	5.2243	4.2484
H14	3.4846	2.1641	4.0948	1.0985	4.1787	2.1500	3.5169	3.7798	4.3001	2.6465	4.0349	2.3314	5.1595		5.2294	1.7594	4.2895	2.5089	3.8312	2.3893	4.2941
H15	3.4846	4.0948	2.1641	4.1787	1.0985	3.5169	2.1500	4.3001	3.7798	4.0349	2.6465	5.1595	2.3314	5.2294		4.2895	1.7594	3.8312	2.5089	4.2941	2.3893
H16	2.7157	2.1867	2.9078	1.1002	3.3558	2.1830	2.8329	2.8165	3.7758	3.0528	2.4990	2.6971	3.9381	1.7594	4.2895		3.8737	3.0725	2.7400	2.5646	3.8470
H17	2.7157	2.9078	2.1867	3.3558	1.1002	2.8329	2.1830	3.7758	2.8165	2.4990	3.0528	3.9381	2.6971	4.2895	1.7594	3.8737		2.7400	3.0725	3.8470	2.5646
H18	3.7704	2.7334	3.7887	2.1540	2.9398	1.1007	2.1660	4.6223	4.3093	2.3348	4.0986	3.5521	4.7789	2.5089	3.8312	3.0725	2.7400		3.0635	1.7614	2.4241
H19	3.7704	3.7887	2.7334	2.9398	2.1540	2.1660	1.1007	4.3093	4.6223	4.0986	2.3348	4.7789	3.5521	3.8312	2.5089	2.7400	3.0725	3.0635		2.4241	1.7614
H20	4.4063	3.5026	4.1674	2.1686	3.5259	1.0995	2.1521	4.9885	5.2459	3.6181	4.0000	4.2484	5.2243	2.3893	4.2941	2.5646	3.8470	1.7614	2.4241		2.4724
H21	4.4063	4.1674	3.5026	3.5259	2.1686	2.1521	1.0995	5.2459	4.9885	4.0000	3.6181	5.2243	4.2484	4.2941	2.3893	3.8470	2.5646	2.4241	1.7614	2.4724

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.246	C1	C2	H10	109.454
C1	C2	H12	107.926	C1	C3	C5	115.246
C1	C3	H11	109.454	C1	C3	H13	107.926
C2	C1	C3	115.386	C2	C1	H8	109.119
C2	C1	H9	108.283	C2	C4	C6	113.031
C2	C4	H14	108.774	C2	C4	H16	110.435
C3	C1	H8	108.283	C3	C1	H9	109.119
C3	C5	C7	113.031	C3	C5	H15	108.774
C3	C5	H17	110.435	C4	C2	H10	108.202
C4	C2	H12	109.705	C4	C6	C7	115.838
C4	C6	H18	107.975	C4	C6	H20	109.165
C5	C3	H11	108.202	C5	C3	H13	109.705
C5	C7	C6	115.838	C5	C7	H19	107.975
C5	C7	H21	109.165	C6	C4	H14	107.791
C6	C4	H16	110.243	C6	C7	H19	109.051
C6	C7	H21	108.044	C7	C5	H15	107.791
C7	C5	H17	110.243	C7	C6	H18	109.051
C7	C6	H20	108.044	H8	C1	H9	106.275
H10	C2	H12	105.910	H11	C3	H13	105.910
H14	C4	H16	106.295	H15	C5	H17	106.295
H18	C6	H20	106.369	H19	C7	H21	106.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)