CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-273.750360
Energy at 298.15K	-273.767123
HF Energy	-273.135688
Nuclear repulsion energy	323.797548

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	2967	1.57
2	A	3071	2957	24.45
3	A	3061	2948	83.24
4	A	3027	2915	23.04
5	A	3020	2908	12.19
6	A	3013	2901	37.85
7	A	3007	2896	25.51
8	A	1539	1482	0.18
9	A	1526	1470	0.82
10	A	1522	1466	5.88
11	A	1517	1461	0.58
12	A	1432	1379	0.28
13	A	1429	1377	0.02
14	A	1396	1345	0.03
15	A	1327	1278	0.59
16	A	1318	1269	1.05
17	A	1255	1209	0.27
18	A	1242	1196	0.10
19	A	1145	1103	0.01
20	A	1081	1041	1.19
21	A	1030	992	0.17
22	A	986	950	2.04
23	A	875	843	0.57
24	A	828	798	2.17
25	A	734	707	0.00
26	A	515	496	0.12
27	A	400	386	0.00
28	A	307	296	0.01
29	A	167	161	0.00
30	B	3087	2973	161.93
31	B	3077	2964	115.47
32	B	3071	2958	49.09
33	B	3057	2944	11.59
34	B	3021	2909	60.81
35	B	3018	2907	47.94
36	B	3006	2895	30.39
37	B	1542	1485	20.49
38	B	1522	1466	9.59
39	B	1514	1458	1.00
40	B	1439	1386	0.24
41	B	1411	1359	0.04
42	B	1402	1350	0.04
43	B	1391	1340	0.10
44	B	1322	1273	0.92
45	B	1244	1198	1.20
46	B	1228	1183	1.46
47	B	1156	1113	0.09
48	B	1055	1016	0.69
49	B	1024	986	0.96
50	B	980	943	3.32
51	B	883	850	1.42
52	B	819	789	4.69
53	B	759	731	2.32
54	B	500	482	0.33
55	B	332	320	0.03
56	B	268	259	0.13
57	B	134	129	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44055.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 42429.3 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/LANL2DZ

A	B	C
0.10199	0.09134	0.05566

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.814
C2	0.760	1.086	0.973
C3	-0.760	-1.086	0.973
C4	0.000	1.587	-0.304
C5	0.000	-1.587	-0.304
C6	0.308	0.719	-1.574
C7	-0.308	-0.719	-1.574
H8	-0.734	0.505	2.475
H9	0.734	-0.505	2.475
H10	1.745	0.687	0.656
H11	-1.745	-0.687	0.656
H12	0.965	1.945	1.643
H13	-0.965	-1.945	1.643
H14	0.319	2.626	-0.522
H15	-0.319	-2.626	-0.522
H16	-1.093	1.614	-0.115
H17	1.093	-1.614	-0.115
H18	1.411	0.641	-1.674
H19	-1.411	-0.641	-1.674
H20	-0.066	1.253	-2.472
H21	0.066	-1.253	-2.472

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		1.5698	1.5698	2.6469	2.6469	3.4771	3.4771	1.1094	1.1094	2.2043	2.2043	2.1781	2.1781	3.5288	3.5288	2.7427	2.7427	3.8169	3.8169	4.4658	4.4658
C2	1.5698		2.6510	1.5686	3.0585	2.6127	3.2995	2.1967	2.1879	1.1091	3.0853	1.1085	3.5514	2.1907	4.1445	2.2131	2.9301	2.7621	3.8345	3.5466	4.2214
C3	1.5698	2.6510		3.0585	1.5686	3.2995	2.6127	2.1879	2.1967	3.0853	1.1091	3.5514	1.1085	4.1445	2.1907	2.9301	2.2131	3.8345	2.7621	4.2214	3.5466
C4	2.6469	1.5686	3.0585		3.1740	1.5682	2.6506	3.0714	3.5552	2.1854	3.0230	2.2028	4.1472	1.1083	4.2305	1.1099	3.3878	2.1821	2.9718	2.1942	3.5732
C5	2.6469	3.0585	1.5686	3.1740		2.6506	1.5682	3.5552	3.0714	3.0230	2.1854	4.1472	2.2028	4.2305	1.1083	3.3878	1.1099	2.9718	2.1821	3.5732	2.1942
C6	3.4771	2.6127	3.2995	1.5682	2.6506		1.5650	4.1862	4.2512	2.6527	3.3411	3.5047	4.3668	2.1776	3.5624	2.2116	2.8616	1.1104	2.1944	1.1094	2.1805
C7	3.4771	3.2995	2.6127	2.6506	1.5682	1.5650		4.2512	4.1862	3.3411	2.6527	4.3668	3.5047	3.5624	2.1776	2.8616	2.2116	2.1944	1.1104	2.1805	1.1094
H8	1.1094	2.1967	2.1879	3.0714	3.5552	4.1862	4.2512		1.7824	3.0804	2.3983	2.3778	2.5976	3.8192	4.3534	2.8402	3.8129	4.6726	4.3571	5.0474	5.3104
H9	1.1094	2.1879	2.1967	3.5552	3.0714	4.2512	4.1862	1.7824		2.3983	3.0804	2.5976	2.3778	4.3534	3.8192	3.8129	2.8402	4.3571	4.6726	5.3104	5.0474
H10	2.2043	1.1091	3.0853	2.1854	3.0230	2.6527	3.3411	3.0804	2.3983		3.7507	1.7790	3.9050	2.6789	4.0771	3.0836	2.5127	2.3539	4.1414	3.6580	4.0453
H11	2.2043	3.0853	1.1091	3.0230	2.1854	3.3411	2.6527	2.3983	3.0804	3.7507		3.9050	1.7790	4.0771	2.6789	2.5127	3.0836	4.1414	2.3539	4.0453	3.6580
H12	2.1781	1.1085	3.5514	2.2028	4.1472	3.5047	4.3668	2.3778	2.5976	1.7790	3.9050		4.3427	2.3594	5.2181	2.7276	3.9716	3.5919	4.8310	4.2984	5.2885
H13	2.1781	3.5514	1.1085	4.1472	2.2028	4.3668	3.5047	2.5976	2.3778	3.9050	1.7790	4.3427		5.2181	2.3594	3.9716	2.7276	4.8310	3.5919	5.2885	4.2984
H14	3.5288	2.1907	4.1445	1.1083	4.2305	2.1776	3.5624	3.8192	4.3534	2.6789	4.0771	2.3594	5.2181		5.2903	1.7846	4.3289	2.5413	3.8724	2.4160	4.3488
H15	3.5288	4.1445	2.1907	4.2305	1.1083	3.5624	2.1776	4.3534	3.8192	4.0771	2.6789	5.2181	2.3594	5.2903		4.3289	1.7846	3.8724	2.5413	4.3488	2.4160
H16	2.7427	2.2131	2.9301	1.1099	3.3878	2.2116	2.8616	2.8402	3.8129	3.0836	2.5127	2.7276	3.9716	1.7846	4.3289		3.8987	3.1060	2.7597	2.5961	3.8879
H17	2.7427	2.9301	2.2131	3.3878	1.1099	2.8616	2.2116	3.8129	2.8402	2.5127	3.0836	3.9716	2.7276	4.3289	1.7846	3.8987		2.7597	3.1060	3.8879	2.5961
H18	3.8169	2.7621	3.8345	2.1821	2.9718	1.1104	2.1944	4.6726	4.3571	2.3539	4.1414	3.5919	4.8310	2.5413	3.8724	3.1060	2.7597		3.0996	1.7866	2.4562
H19	3.8169	3.8345	2.7621	2.9718	2.1821	2.1944	1.1104	4.3571	4.6726	4.1414	2.3539	4.8310	3.5919	3.8724	2.5413	2.7597	3.1060	3.0996		2.4562	1.7866
H20	4.4658	3.5466	4.2214	2.1942	3.5732	1.1094	2.1805	5.0474	5.3104	3.6580	4.0453	4.2984	5.2885	2.4160	4.3488	2.5961	3.8879	1.7866	2.4562		2.5092
H21	4.4658	4.2214	3.5466	3.5732	2.1942	2.1805	1.1094	5.3104	5.0474	4.0453	3.6580	5.2885	4.2984	4.3488	2.4160	3.8879	2.5961	2.4562	1.7866	2.5092

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.006	C1	C2	H10	109.543
C1	C2	H12	107.579	C1	C3	C5	115.006
C1	C3	H11	109.543	C1	C3	H13	107.579
C2	C1	C3	115.217	C2	C1	H8	108.940
C2	C1	H9	108.272	C2	C4	C6	112.798
C2	C4	H14	108.628	C2	C4	H16	110.257
C3	C1	H8	108.272	C3	C1	H9	108.940
C3	C5	C7	112.798	C3	C5	H15	108.628
C3	C5	H17	110.257	C4	C2	H10	108.177
C4	C2	H12	109.543	C4	C6	C7	115.557
C4	C6	H18	107.879	C4	C6	H20	108.852
C5	C3	H11	108.177	C5	C3	H13	109.543
C5	C7	C6	115.557	C5	C7	H19	107.879
C5	C7	H21	108.852	C6	C4	H14	107.657
C6	C4	H16	110.164	C6	C7	H19	109.035
C6	C7	H21	108.029	C7	C5	H15	107.657
C7	C5	H17	110.164	C7	C6	H18	109.035
C7	C6	H20	108.029	H8	C1	H9	106.892
H10	C2	H12	106.685	H11	C3	H13	106.685
H14	C4	H16	107.129	H15	C5	H17	107.129
H18	C6	H20	107.192	H19	C7	H21	107.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)