CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-235.173935
Energy at 298.15K	-235.187749
HF Energy	-234.272220
Nuclear repulsion energy	253.816915

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3001	78.43
2	A'	3152	2988	30.85
3	A'	3140	2976	6.12
4	A'	3106	2944	45.08
5	A'	3075	2915	62.12
6	A'	3066	2906	20.50
7	A'	3053	2894	5.21
8	A'	1538	1458	1.29
9	A'	1521	1442	9.35
10	A'	1509	1430	3.29
11	A'	1430	1355	3.44
12	A'	1408	1335	1.39
13	A'	1351	1280	0.29
14	A'	1340	1270	1.02
15	A'	1267	1201	0.33
16	A'	1229	1165	0.36
17	A'	1130	1071	0.00
18	A'	1072	1016	0.22
19	A'	1039	985	0.56
20	A'	949	899	0.07
21	A'	912	864	0.97
22	A'	874	828	0.66
23	A'	770	730	0.27
24	A'	538	510	0.27
25	A'	432	409	0.05
26	A'	182	173	0.01
27	A"	3157	2993	28.00
28	A"	3148	2984	6.37
29	A"	3134	2970	38.12
30	A"	3094	2933	23.47
31	A"	3067	2907	22.50
32	A"	1519	1440	3.10
33	A"	1510	1432	2.51
34	A"	1496	1418	0.12
35	A"	1371	1300	0.80
36	A"	1357	1286	0.07
37	A"	1298	1230	0.00
38	A"	1274	1207	0.32
39	A"	1219	1155	0.33
40	A"	1182	1120	0.68
41	A"	1017	964	2.08
42	A"	992	941	0.74
43	A"	934	886	0.66
44	A"	834	790	0.06
45	A"	623	590	0.14
46	A"	306	290	0.01
47	A"	242	229	0.00
48	A"	40	38	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37529.1 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 35573.8 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/TZVP

A	B	C
0.21019	0.09847	0.07437

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.255	2.199	0.000
C2	0.463	0.695	0.000
C3	-0.172	-0.029	1.186
C4	-0.172	-0.029	-1.186
C5	-0.172	-1.510	-0.776
C6	-0.172	-1.510	0.776
H7	0.703	2.660	-0.883
H8	0.703	2.660	0.883
H9	-0.812	2.434	0.000
H10	1.539	0.482	0.000
H11	0.355	0.149	2.126
H12	0.355	0.149	-2.126
H13	-1.199	0.332	1.307
H14	-1.199	0.332	-1.307
H15	0.722	-2.007	-1.155
H16	0.722	-2.007	1.155
H17	-1.032	-2.042	-1.185
H18	-1.032	-2.042	1.185

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5189	2.5602	2.5602	3.8140	3.8140	1.0920	1.0920	1.0929	2.1446	2.9553	2.9553	2.7042	2.7042	4.3873	4.3873	4.5881	4.5881
C2	1.5189		1.5279	1.5279	2.4225	2.4225	2.1678	2.1678	2.1564	1.0968	2.1975	2.1975	2.1458	2.1458	2.9500	2.9500	3.3362	3.3362
C3	2.5602	1.5279		2.3723	2.4586	1.5373	3.5040	2.8441	2.8071	2.1439	1.0919	3.3583	1.0951	2.7205	3.1933	2.1716	3.2272	2.1891
C4	2.5602	1.5279	2.3723		1.5373	2.4586	2.8441	3.5040	2.8071	2.1439	3.3583	1.0919	2.7205	1.0951	2.1716	3.1933	2.1891	3.2272
C5	3.8140	2.4225	2.4586	1.5373		1.5517	4.2627	4.5728	4.0701	2.7382	3.3838	2.2029	2.9642	2.1749	1.0915	2.1855	1.0907	2.2062
C6	3.8140	2.4225	1.5373	2.4586	1.5517		4.5728	4.2627	4.0701	2.7382	2.2029	3.3838	2.1749	2.9642	2.1855	1.0915	2.2062	1.0907
H7	1.0920	2.1678	3.5040	2.8441	4.2627	4.5728		1.7658	1.7685	2.4949	3.9345	2.8236	3.7199	3.0367	4.6753	5.0930	5.0212	5.4219
H8	1.0920	2.1678	2.8441	3.5040	4.5728	4.2627	1.7658		1.7685	2.4949	2.8236	3.9345	3.0367	3.7199	5.0930	4.6753	5.4219	5.0212
H9	1.0929	2.1564	2.8071	2.8071	4.0701	4.0701	1.7685	1.7685		3.0560	3.3317	3.3317	2.5053	2.5053	4.8385	4.8385	4.6349	4.6349
H10	2.1446	1.0968	2.1439	2.1439	2.7382	2.7382	2.4949	2.4949	3.0560		2.4561	2.4561	3.0380	3.0380	2.8627	2.8627	3.7926	3.7926
H11	2.9553	2.1975	1.0919	3.3583	3.3838	2.2029	3.9345	2.8236	3.3317	2.4561		4.2516	1.7658	3.7727	3.9433	2.3930	4.2053	2.7583
H12	2.9553	2.1975	3.3583	1.0919	2.2029	3.3838	2.8236	3.9345	3.3317	2.4561	4.2516		3.7727	1.7658	2.3930	3.9433	2.7583	4.2053
H13	2.7042	2.1458	1.0951	2.7205	2.9642	2.1749	3.7199	3.0367	2.5053	3.0380	1.7658	3.7727		2.6143	3.9021	3.0309	3.4457	2.3825
H14	2.7042	2.1458	2.7205	1.0951	2.1749	2.9642	3.0367	3.7199	2.5053	3.0380	3.7727	1.7658	2.6143		3.0309	3.9021	2.3825	3.4457
H15	4.3873	2.9500	3.1933	2.1716	1.0915	2.1855	4.6753	5.0930	4.8385	2.8627	3.9433	2.3930	3.9021	3.0309		2.3104	1.7553	2.9253
H16	4.3873	2.9500	2.1716	3.1933	2.1855	1.0915	5.0930	4.6753	4.8385	2.8627	2.3930	3.9433	3.0309	3.9021	2.3104		2.9253	1.7553
H17	4.5881	3.3362	3.2272	2.1891	1.0907	2.2062	5.0212	5.4219	4.6349	3.7926	4.2053	2.7583	3.4457	2.3825	1.7553	2.9253		2.3701
H18	4.5881	3.3362	2.1891	3.2272	2.2062	1.0907	5.4219	5.0212	4.6349	3.7926	2.7583	4.2053	2.3825	3.4457	2.9253	1.7553	2.3701

picture of Cyclopentane, methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	149.973	H1	C2	C8	28.009
H1	C2	C18	138.693	C2	C5	H3	36.474
C2	C5	H4	37.650	C2	C5	C14	55.331
C2	C8	H6	23.085	C2	C8	H7	65.967
C2	C8	C11	50.157	C2	C18	H15	55.752
C2	C18	H16	61.944	C2	C18	H17	69.194
H3	C5	H4	68.423	H3	C5	C14	71.613
H4	C5	C14	28.182	C5	C2	C8	169.970
C5	C2	C18	41.364	C5	C14	C11	62.752
C5	C14	H12	67.048	C5	C14	H13	75.859
H6	C8	H7	88.561	H6	C8	C11	27.818
H7	C8	C11	116.116	C8	C2	C18	130.438
C8	C11	H9	32.059	C8	C11	H10	55.877
C8	C11	C14	66.872	H9	C11	H10	61.562
H9	C11	C14	40.706	H10	C11	C14	53.451
C11	C14	H12	93.118	C11	C14	H13	24.502
H12	C14	H13	117.620	H15	C18	H16	52.159
H15	C18	H17	36.868	H16	C18	H17	89.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)

using model chemistry: MP2/TZVP

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 C6H12 (Cyclopentane, methyl-)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)