CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-40.728012
Energy at 298.15K	-40.741749
HF Energy	-39.930577
Nuclear repulsion energy	141.239507

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	3153	3004	107.72
2	A	3145	2997	35.21
3	A	3142	2994	31.91
4	A	3133	2985	7.22
5	A	3124	2977	9.96
6	A	3117	2970	39.79
7	A	3088	2942	50.61
8	A	3075	2930	35.06
9	A	3059	2915	69.38
10	A	3053	2909	28.24
11	A	3047	2903	27.00
12	A	3042	2899	8.09
13	A	1557	1483	1.59
14	A	1537	1464	12.26
15	A	1531	1459	0.00
16	A	1530	1458	6.46
17	A	1530	1458	2.44
18	A	1517	1445	0.36
19	A	1442	1374	4.89
20	A	1414	1347	0.68
21	A	1376	1311	1.08
22	A	1355	1291	0.01
23	A	1351	1287	0.46
24	A	1337	1274	1.14
25	A	1297	1235	0.04
26	A	1274	1214	0.40
27	A	1265	1206	0.44
28	A	1230	1172	0.53
29	A	1215	1158	0.71
30	A	1183	1127	0.56
31	A	1127	1073	0.01
32	A	1071	1020	0.28
33	A	1031	983	0.72
34	A	1013	965	2.74
35	A	976	930	1.30
36	A	940	896	0.08
37	A	931	888	0.94
38	A	908	865	1.50
39	A	866	825	0.83
40	A	823	784	0.20
41	A	759	723	0.54
42	A	617	588	0.28
43	A	533	507	0.35
44	A	427	407	0.10
45	A	303	289	0.01
46	A	241	230	0.00
47	A	178	170	0.01
48	A	35	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37447.9 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 35680.3 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/CEP-121G*

A	B	C
0.20700	0.09697	0.07318

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.678	-0.002	-1.474
C2	0.747	-0.001	-0.374
H3	0.186	-2.142	-0.333
H4	0.159	-1.316	1.235
C5	-0.062	-1.196	0.164
H6	0.184	2.141	-0.342
H7	0.164	1.322	1.230
C8	-0.061	1.197	0.161
H9	-1.925	1.166	-0.983
H10	-2.184	1.190	0.761
C11	-1.543	0.782	-0.029
H12	-2.189	-1.196	0.750
H13	-1.916	-1.161	-0.992
C14	-1.542	-0.783	-0.033
H15	2.743	0.886	-0.346
H16	2.743	-0.887	-0.344
H17	2.311	0.001	1.131
C18	2.223	-0.000	0.037

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1022	2.4744	3.0550	2.1575	2.4734	3.0549	2.1578	2.8948	3.8218	2.7634	3.8191	2.8817	2.7595	2.5151	2.5147	3.0748	2.1613
C2	1.1022		2.2143	2.1595	1.5400	2.2141	2.1594	1.5401	2.9780	3.3605	2.4444	3.3625	2.9698	2.4429	2.1847	2.1846	2.1708	1.5327
H3	2.4744	2.2143		1.7731	1.0973	4.2829	3.8009	3.3843	3.9775	4.2328	3.4108	2.7760	2.4110	2.2193	3.9639	2.8488	3.3550	2.9796
H4	3.0550	2.1595	1.7731		1.1002	3.7993	2.6378	2.7413	3.9272	3.4633	2.9830	2.4007	3.0483	2.1884	3.7450	3.0584	2.5246	2.7250
C5	2.1575	1.5400	1.0973	1.1002		3.3836	2.7437	2.3925	3.2195	3.2485	2.4789	2.2061	2.1855	1.5500	3.5302	2.8671	2.8280	2.5820
H6	2.4734	2.2141	4.2829	3.7993	3.3836		1.7728	1.0973	2.4099	2.7797	2.2196	4.2370	3.9669	3.4090	2.8498	3.9644	3.3573	2.9806
H7	3.0549	2.1594	3.8009	2.6378	2.7437	1.7728		1.1002	3.0469	2.3973	2.1888	3.4789	3.9283	2.9893	3.0544	3.7436	2.5230	2.7228
C8	2.1578	1.5401	3.3843	2.7413	2.3925	1.0973	1.1002		2.1867	2.2057	1.5504	3.2551	3.2140	2.4796	2.8666	3.5301	2.8281	2.5818
H9	2.8948	2.9780	3.9775	3.9272	3.2195	2.4099	3.0469	2.1867		1.7633	1.0967	2.9410	2.3275	2.2012	4.7192	5.1392	4.8752	4.4278
H10	3.8218	3.3605	4.2328	3.4633	3.2485	2.7797	2.3973	2.2057	1.7633		1.0960	2.3859	2.9454	2.2211	5.0587	5.4599	4.6639	4.6218
C11	2.7634	2.4444	3.4108	2.9830	2.4789	2.2196	2.1888	1.5504	1.0967	1.0960		2.2215	2.2009	1.5647	4.2991	4.6106	4.1000	3.8473
H12	3.8191	3.3625	2.7760	2.4007	2.2061	4.2370	3.4789	3.2551	2.9410	2.3859	2.2215		1.7634	1.0960	5.4641	5.0610	4.6715	4.6261
H13	2.8817	2.9698	2.4110	3.0483	2.1855	3.9669	3.9283	3.2140	2.3275	2.9454	2.2009	1.7634		1.0967	5.1299	4.7119	4.8711	4.4205
C14	2.7595	2.4429	2.2193	2.1884	1.5500	3.4090	2.9893	2.4796	2.2012	2.2211	1.5647	1.0960	1.0967		4.6096	4.2981	4.1010	3.8467
H15	2.5151	2.1847	3.9639	3.7450	3.5302	2.8498	3.0544	2.8666	4.7192	5.0587	4.2991	5.4641	5.1299	4.6096		1.7735	1.7759	1.0968
H16	2.5147	2.1846	2.8488	3.0584	2.8671	3.9644	3.7436	3.5301	5.1392	5.4599	4.6106	5.0610	4.7119	4.2981	1.7735		1.7759	1.0968
H17	3.0748	2.1708	3.3550	2.5246	2.8280	3.3573	2.5230	2.8281	4.8752	4.6639	4.1000	4.6715	4.8711	4.1010	1.7759	1.7759		1.0977
C18	2.1613	1.5327	2.9796	2.7250	2.5820	2.9806	2.7228	2.5818	4.4278	4.6218	3.8473	4.6261	4.4205	3.8467	1.0968	1.0968	1.0977

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	108.341	H1	C2	C8	108.360
H1	C2	C18	109.130	C2	C5	H3	113.128
C2	C5	H4	108.610	C2	C5	C14	104.478
C2	C8	H6	113.106	C2	C8	H7	108.599
C2	C8	C11	104.541	C2	C18	H15	111.291
C2	C18	H16	111.288	C2	C18	H17	110.137
H3	C5	H4	107.580	H3	C5	C14	112.808
H4	C5	C14	110.174	C5	C2	C8	101.933
C5	C2	C18	114.349	C5	C14	C11	105.474
C5	C14	H12	111.827	C5	C14	H13	110.151
H6	C8	H7	107.561	H6	C8	C11	112.800
H7	C8	C11	110.172	C8	C2	C18	114.329
C8	C11	H9	110.211	C8	C11	H10	111.766
C8	C11	C14	105.497	H9	C11	H10	107.064
H9	C11	C14	110.363	H10	C11	C14	111.985
C11	C14	H12	112.018	C11	C14	H13	110.339
H12	C14	H13	107.074	H15	C18	H16	107.904
H15	C18	H17	108.046	H16	C18	H17	108.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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 C6H12 (Cyclopentane, methyl-)

using model chemistry: MP2/CEP-121G*

States and conformations

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