CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-233.456265
Energy at 298.15K	-233.470113
HF Energy	-232.907989
Nuclear repulsion energy	250.629824

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3015	64.01
2	A	3149	2996	7.84
3	A	3146	2993	28.41
4	A	3144	2991	23.97
5	A	3139	2986	6.54
6	A	3133	2980	21.85
7	A	3111	2960	30.82
8	A	3099	2948	18.92
9	A	3086	2935	39.65
10	A	3078	2928	17.13
11	A	3070	2920	6.59
12	A	3069	2920	13.75
13	A	1606	1527	3.35
14	A	1603	1525	6.26
15	A	1598	1520	2.92
16	A	1586	1509	4.49
17	A	1585	1508	1.71
18	A	1575	1498	0.32
19	A	1489	1416	3.90
20	A	1429	1359	1.67
21	A	1410	1342	0.56
22	A	1387	1319	0.88
23	A	1386	1319	0.51
24	A	1372	1305	0.77
25	A	1360	1293	0.01
26	A	1318	1254	0.67
27	A	1300	1236	0.31
28	A	1253	1192	0.63
29	A	1246	1185	0.59
30	A	1184	1127	2.81
31	A	1118	1063	0.43
32	A	1085	1032	1.57
33	A	1021	971	2.79
34	A	1019	970	0.22
35	A	1009	960	0.39
36	A	959	912	0.21
37	A	918	873	0.63
38	A	880	837	2.19
39	A	854	813	0.60
40	A	837	796	0.29
41	A	777	739	0.90
42	A	645	614	0.48
43	A	540	514	0.56
44	A	434	412	0.22
45	A	312	297	0.11
46	A	253	240	0.00
47	A	180	172	0.02
48	A	46	44	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37981.9 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 36132.2 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 MP2/3-21G*

A	B	C
0.20411	0.09598	0.07234

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.697	-0.002	-1.476
C2	0.764	-0.001	-0.379
H3	0.196	-2.147	-0.342
H4	0.173	-1.317	1.235
C5	-0.049	-1.207	0.165
H6	0.194	2.146	-0.350
H7	0.177	1.323	1.230
C8	-0.049	1.208	0.161
H9	-1.920	1.166	-0.984
H10	-2.179	1.192	0.770
C11	-1.545	0.790	-0.027
H12	-2.184	-1.198	0.758
H13	-1.911	-1.162	-0.994
C14	-1.544	-0.791	-0.031
H15	2.761	0.889	-0.326
H16	2.761	-0.890	-0.324
H17	2.306	0.001	1.149
C18	2.243	-0.000	0.053

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0995	2.4780	3.0582	2.1685	2.4771	3.0580	2.1689	2.9084	3.8397	2.7850	3.8371	2.8953	2.7811	2.5254	2.5252	3.0790	2.1750
C2	1.0995		2.2210	2.1645	1.5535	2.2210	2.1644	1.5536	2.9889	3.3767	2.4659	3.3788	2.9806	2.4644	2.1868	2.1868	2.1707	1.5410
H3	2.4780	2.2210		1.7819	1.0954	4.2930	3.8093	3.4015	3.9837	4.2453	3.4288	2.7880	2.4156	2.2279	3.9750	2.8574	3.3605	2.9933
H4	3.0582	2.1645	1.7819		1.0983	3.8078	2.6392	2.7522	3.9331	3.4698	2.9967	2.4073	3.0549	2.1969	3.7414	3.0512	2.5092	2.7231
C5	2.1685	1.5535	1.0954	1.0983		3.4009	2.7544	2.4152	3.2332	3.2644	2.5025	2.2154	2.1932	1.5640	3.5402	2.8704	2.8246	2.5934
H6	2.4771	2.2210	4.2930	3.8078	3.4009		1.7817	1.0954	2.4146	2.7916	2.2282	4.2496	3.9731	3.4270	2.8587	3.9757	3.3625	2.9945
H7	3.0580	2.1644	3.8093	2.6392	2.7544	1.7817		1.0983	3.0537	2.4038	2.1972	3.4852	3.9341	3.0029	3.0477	3.7400	2.5074	2.7210
C8	2.1689	1.5536	3.4015	2.7522	2.4152	1.0954	1.0983		2.1944	2.2151	1.5644	3.2711	3.2276	2.5033	2.8700	3.5402	2.8245	2.5933
H9	2.9084	2.9889	3.9837	3.9331	3.2332	2.4146	3.0537	2.1944		1.7731	1.0951	2.9487	2.3282	2.2091	4.7356	5.1555	4.8754	4.4465
H10	3.8397	3.3767	4.2453	3.4698	3.2644	2.7916	2.4038	2.2151	1.7731		1.0944	2.3895	2.9529	2.2302	5.0692	5.4711	4.6559	4.6356
C11	2.7850	2.4659	3.4288	2.9967	2.5025	2.2282	2.1972	1.5644	1.0951	1.0944		2.2307	2.2088	1.5807	4.3176	4.6317	4.1030	3.8705
H12	3.8371	3.3788	2.7880	2.4073	2.2154	4.2496	3.4852	3.2711	2.9487	2.3895	2.2307		1.7732	1.0944	5.4755	5.0714	4.6638	4.6400
H13	2.8953	2.9806	2.4156	3.0549	2.1932	3.9731	3.9341	3.2276	2.3282	2.9529	2.2088	1.7732		1.0951	5.1462	4.7282	4.8714	4.4392
C14	2.7811	2.4644	2.2279	2.1969	1.5640	3.4270	3.0029	2.5033	2.2091	2.2302	1.5807	1.0944	1.0951		4.6307	4.3164	4.1041	3.8699
H15	2.5254	2.1868	3.9750	3.7414	3.5402	2.8587	3.0477	2.8700	4.7356	5.0692	4.3176	5.4755	5.1462	4.6307		1.7784	1.7800	1.0964
H16	2.5252	2.1868	2.8574	3.0512	2.8704	3.9757	3.7400	3.5402	5.1555	5.4711	4.6317	5.0714	4.7282	4.3164	1.7784		1.7801	1.0964
H17	3.0790	2.1707	3.3605	2.5092	2.8246	3.3625	2.5074	2.8245	4.8754	4.6559	4.1030	4.6638	4.8714	4.1041	1.7800	1.7801		1.0970
C18	2.1750	1.5410	2.9933	2.7231	2.5934	2.9945	2.7210	2.5933	4.4465	4.6356	3.8705	4.6400	4.4392	3.8699	1.0964	1.0964	1.0970

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	108.435	H1	C2	C8	108.453
H1	C2	C18	109.780	C2	C5	H3	112.818
C2	C5	H4	108.194	C2	C5	C14	104.466
C2	C8	H6	112.803	C2	C8	H7	108.182
C2	C8	C11	104.527	C2	C18	H15	110.898
C2	C18	H16	110.898	C2	C18	H17	109.589
H3	C5	H4	108.634	H3	C5	C14	112.617
H4	C5	C14	109.981	C5	C2	C8	102.032
C5	C2	C18	113.875	C5	C14	C11	105.458
C5	C14	H12	111.678	C5	C14	H13	109.881
H6	C8	H7	108.619	H6	C8	C11	112.609
H7	C8	C11	109.971	C8	C2	C18	113.859
C8	C11	H9	109.944	C8	C11	H10	111.613
C8	C11	C14	105.482	H9	C11	H10	108.157
H9	C11	C14	109.969	H10	C11	C14	111.669
C11	C14	H12	111.705	C11	C14	H13	109.942
H12	C14	H13	108.166	H15	C18	H16	108.397
H15	C18	H17	108.494	H16	C18	H17	108.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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