CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-40.654586
Energy at 298.15K	-40.668252
HF Energy	-39.913623
Nuclear repulsion energy	140.550641

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3021	115.56
2	A	3169	3008	32.93
3	A	3169	3008	37.95
4	A	3163	3003	5.36
5	A	3151	2992	15.79
6	A	3142	2983	17.86
7	A	3107	2950	47.63
8	A	3096	2939	49.98
9	A	3084	2928	52.66
10	A	3079	2923	16.79
11	A	3078	2922	30.17
12	A	3070	2915	32.53
13	A	1551	1473	1.39
14	A	1528	1450	14.34
15	A	1527	1449	1.93
16	A	1524	1446	1.49
17	A	1521	1444	4.48
18	A	1509	1433	0.05
19	A	1443	1370	5.02
20	A	1414	1343	0.56
21	A	1383	1313	1.11
22	A	1359	1290	0.02
23	A	1353	1284	0.88
24	A	1339	1272	0.31
25	A	1297	1232	0.12
26	A	1272	1207	0.73
27	A	1269	1205	0.19
28	A	1236	1173	0.27
29	A	1211	1150	1.42
30	A	1189	1129	0.97
31	A	1133	1076	0.15
32	A	1080	1026	0.35
33	A	1037	985	1.69
34	A	1018	966	3.75
35	A	961	913	2.33
36	A	945	897	0.09
37	A	935	888	1.59
38	A	912	865	2.16
39	A	870	826	1.99
40	A	827	785	0.74
41	A	767	728	2.35
42	A	623	592	0.46
43	A	529	502	0.52
44	A	425	403	0.21
45	A	296	281	0.06
46	A	235	223	0.00
47	A	180	171	0.00
48	A	19	18	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37602.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 35699.7 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-31G*

A	B	C
0.20504	0.09617	0.07261

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.674	-0.002	-1.480
C2	0.748	-0.001	-0.373
H3	0.184	-2.152	-0.339
H4	0.160	-1.324	1.248
C5	-0.062	-1.201	0.170
H6	0.182	2.150	-0.348
H7	0.164	1.330	1.243
C8	-0.061	1.201	0.166
H9	-1.926	1.171	-0.994
H10	-2.197	1.195	0.764
C11	-1.549	0.785	-0.031
H12	-2.202	-1.201	0.752
H13	-1.917	-1.166	-1.004
C14	-1.548	-0.785	-0.035
H15	2.753	0.894	-0.356
H16	2.753	-0.895	-0.353
H17	2.328	0.001	1.137
C18	2.232	-0.000	0.035

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1096	2.4821	3.0739	2.1671	2.4810	3.0737	2.1675	2.8933	3.8352	2.7676	3.8324	2.8793	2.7634	2.5279	2.5275	3.0960	2.1737
C2	1.1096		2.2240	2.1732	1.5460	2.2238	2.1731	1.5461	2.9853	3.3759	2.4518	3.3779	2.9766	2.4502	2.1950	2.1949	2.1851	1.5391
H3	2.4821	2.2240		1.7893	1.1060	4.3015	3.8243	3.3995	3.9905	4.2525	3.4238	2.7907	2.4141	2.2269	3.9841	2.8596	3.3775	2.9941
H4	3.0739	2.1732	1.7893		1.1076	3.8226	2.6544	2.7560	3.9502	3.4832	3.0003	2.4166	3.0673	2.2028	3.7697	3.0772	2.5429	2.7418
C5	2.1671	1.5460	1.1060	1.1076		3.3988	2.7584	2.4018	3.2335	3.2634	2.4888	2.2182	2.1953	1.5566	3.5474	2.8790	2.8443	2.5928
H6	2.4810	2.2238	4.3015	3.8226	3.3988		1.7891	1.1059	2.4129	2.7947	2.2272	4.2569	3.9792	3.4217	2.8607	3.9846	3.3798	2.9952
H7	3.0737	2.1731	3.8243	2.6544	2.7584	1.7891		1.1076	3.0659	2.4131	2.2030	3.4995	3.9512	3.0068	3.0732	3.7682	2.5411	2.7396
C8	2.1675	1.5461	3.3995	2.7560	2.4018	1.1059	1.1076		2.1965	2.2178	1.5570	3.2703	3.2275	2.4895	2.8785	3.5473	2.8444	2.5927
H9	2.8933	2.9853	3.9905	3.9502	3.2335	2.4129	3.0659	2.1965		1.7796	1.1047	2.9585	2.3375	2.2118	4.7304	5.1547	4.8997	4.4413
H10	3.8352	3.3759	4.2525	3.4832	3.2634	2.7947	2.4131	2.2178	1.7796		1.1044	2.3954	2.9630	2.2317	5.0837	5.4878	4.6942	4.6453
C11	2.7676	2.4518	3.4238	3.0003	2.4888	2.2272	2.2030	1.5570	1.1047	1.1044		2.2322	2.2115	1.5705	4.3152	4.6292	4.1237	3.8625
H12	3.8324	3.3779	2.7907	2.4166	2.2182	4.2569	3.4995	3.2703	2.9585	2.3954	2.2322		1.7797	1.1044	5.4922	5.0858	4.7021	4.6497
H13	2.8793	2.9766	2.4141	3.0673	2.1953	3.9792	3.9512	3.2275	2.3375	2.9630	2.2115	1.7797		1.1048	5.1448	4.7224	4.8952	4.4335
C14	2.7634	2.4502	2.2269	2.2028	1.5566	3.4217	3.0068	2.4895	2.2118	2.2317	1.5705	1.1044	1.1048		4.6281	4.3139	4.1247	3.8618
H15	2.5279	2.1950	3.9841	3.7697	3.5474	2.8607	3.0732	2.8785	4.7304	5.0837	4.3152	5.4922	5.1448	4.6281		1.7888	1.7906	1.1057
H16	2.5275	2.1949	2.8596	3.0772	2.8790	3.9846	3.7682	3.5473	5.1547	5.4878	4.6292	5.0858	4.7224	4.3139	1.7888		1.7906	1.1057
H17	3.0960	2.1851	3.3775	2.5429	2.8443	3.3798	2.5411	2.8444	4.8997	4.6942	4.1237	4.7021	4.8952	4.1247	1.7906	1.7906		1.1063
C18	2.1737	1.5391	2.9941	2.7418	2.5928	2.9952	2.7396	2.5927	4.4413	4.6453	3.8625	4.6497	4.4335	3.8618	1.1057	1.1057	1.1063

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	108.264	H1	C2	C8	108.283
H1	C2	C18	109.232	C2	C5	H3	112.940
C2	C5	H4	108.840	C2	C5	C14	104.318
C2	C8	H6	112.916	C2	C8	H7	108.826
C2	C8	C11	104.388	C2	C18	H15	111.125
C2	C18	H16	111.119	C2	C18	H17	110.301
H3	C5	H4	107.868	H3	C5	C14	112.418
H4	C5	C14	110.409	C5	C2	C8	101.926
C5	C2	C18	114.368	C5	C14	C11	105.474
C5	C14	H12	111.816	C5	C14	H13	109.995
H6	C8	H7	107.851	H6	C8	C11	112.409
H7	C8	C11	110.404	C8	C2	C18	114.350
C8	C11	H9	110.061	C8	C11	H10	111.755
C8	C11	C14	105.495	H9	C11	H10	107.328
H9	C11	C14	110.323	H10	C11	C14	111.909
C11	C14	H12	111.946	C11	C14	H13	110.297
H12	C14	H13	107.341	H15	C18	H16	107.986
H15	C18	H17	108.095	H16	C18	H17	108.097

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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 C6H12 (Cyclopentane, methyl-)

using model chemistry: MP2/CEP-31G*

States and conformations

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