CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-235.082591
Energy at 298.15K	-235.096440
HF Energy	-234.217746
Nuclear repulsion energy	253.733579

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3008	25.97
2	A	3211	3007	90.91
3	A	3207	3004	8.94
4	A	3193	2991	4.74
5	A	3185	2983	8.60
6	A	3179	2978	31.57
7	A	3148	2948	40.02
8	A	3138	2938	22.92
9	A	3120	2922	56.48
10	A	3114	2916	14.89
11	A	3113	2916	21.73
12	A	3096	2900	8.81
13	A	1574	1474	0.63
14	A	1560	1461	7.71
15	A	1556	1457	1.80
16	A	1550	1451	2.33
17	A	1548	1450	0.86
18	A	1536	1438	0.03
19	A	1460	1368	2.30
20	A	1436	1344	0.56
21	A	1397	1308	1.41
22	A	1376	1288	0.04
23	A	1368	1281	0.04
24	A	1358	1271	1.99
25	A	1328	1244	0.02
26	A	1297	1215	0.31
27	A	1286	1204	0.53
28	A	1252	1172	0.38
29	A	1234	1155	0.47
30	A	1202	1125	0.41
31	A	1146	1073	0.00
32	A	1088	1019	0.19
33	A	1051	984	0.68
34	A	1030	965	1.87
35	A	997	934	0.91
36	A	960	899	0.01
37	A	950	889	0.19
38	A	924	865	0.70
39	A	883	827	0.84
40	A	843	790	0.19
41	A	779	729	0.52
42	A	631	591	0.33
43	A	541	507	0.38
44	A	438	410	0.09
45	A	308	288	0.03
46	A	252	236	0.00
47	A	186	174	0.01
48	A	34	32	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38135.1 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 35713.5 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 MP2/6-31G**

A	B	C
0.21012	0.09831	0.07424

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

Geometric Data calculated at MP2/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.679	-0.002	-1.455
C2	0.752	-0.001	-0.361
H3	0.199	-2.131	-0.312
H4	0.160	-1.299	1.239
C5	-0.054	-1.187	0.172
H6	0.198	2.130	-0.320
H7	0.163	1.304	1.235
C8	-0.054	1.187	0.169
H9	-1.889	1.156	-0.988
H10	-2.169	1.187	0.740
C11	-1.521	0.776	-0.034
H12	-2.173	-1.192	0.730
H13	-1.882	-1.152	-0.996
C14	-1.520	-0.776	-0.037
H15	2.734	0.881	-0.344
H16	2.734	-0.882	-0.342
H17	2.314	0.001	1.127
C18	2.219	-0.000	0.039

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0967	2.4634	3.0344	2.1414	2.4625	3.0343	2.1417	2.8552	3.7870	2.7319	3.7847	2.8438	2.7285	2.4976	2.4974	3.0556	2.1459
C2	1.0967		2.2017	2.1437	1.5298	2.2016	2.1436	1.5299	2.9510	3.3403	2.4245	3.3420	2.9438	2.4232	2.1689	2.1689	2.1562	1.5201
H3	2.4634	2.2017		1.7611	1.0911	4.2608	3.7676	3.3624	3.9521	4.2101	3.3892	2.7564	2.3990	2.2064	3.9371	2.8259	3.3298	2.9571
H4	3.0344	2.1437	1.7611		1.0943	3.7663	2.6025	2.7147	3.8962	3.4425	2.9579	2.3904	3.0303	2.1738	3.7262	3.0496	2.5181	2.7140
C5	2.1414	1.5298	1.0911	1.0943		3.3619	2.7166	2.3737	3.1935	3.2297	2.4589	2.1919	2.1690	1.5372	3.5091	2.8510	2.8155	2.5672
H6	2.4625	2.2016	4.2608	3.7663	3.3619		1.7609	1.0911	2.3982	2.7596	2.2067	4.2139	3.9430	3.3877	2.8267	3.9375	3.3315	2.9579
H7	3.0343	2.1436	3.7676	2.6025	2.7166	1.7609		1.0942	3.0292	2.3874	2.1740	3.4559	3.8971	2.9632	3.0463	3.7249	2.5165	2.7122
C8	2.1417	1.5299	3.3624	2.7147	2.3737	1.0911	1.0942		2.1701	2.1915	1.5376	3.2354	3.1887	2.4595	2.8506	3.5090	2.8154	2.5671
H9	2.8552	2.9510	3.9521	3.8962	3.1935	2.3982	3.0292	2.1701		1.7507	1.0908	2.9226	2.3072	2.1843	4.6758	5.0934	4.8443	4.3895
H10	3.7870	3.3403	4.2101	3.4425	3.2297	2.7596	2.3874	2.1915	1.7507		1.0900	2.3786	2.9264	2.2088	5.0308	5.4308	4.6530	4.5995
C11	2.7319	2.4245	3.3892	2.9579	2.4589	2.2067	2.1740	1.5376	1.0908	1.0900		2.2092	2.1840	1.5520	4.2675	4.5770	4.0806	3.8203
H12	3.7847	3.3420	2.7564	2.3904	2.1919	4.2139	3.4559	3.2354	2.9226	2.3786	2.2092		1.7508	1.0900	5.4344	5.0326	4.6597	4.6032
H13	2.8438	2.9438	2.3990	3.0303	2.1690	3.9430	3.8971	3.1887	2.3072	2.9264	2.1840	1.7508		1.0908	5.0852	4.6693	4.8406	4.3830
C14	2.7285	2.4232	2.2064	2.1738	1.5372	3.3877	2.9632	2.4595	2.1843	2.2088	1.5520	1.0900	1.0908		4.5761	4.2666	4.0815	3.8198
H15	2.4976	2.1689	3.9371	3.7262	3.5091	2.8267	3.0463	2.8506	4.6758	5.0308	4.2675	5.4344	5.0852	4.5761		1.7635	1.7647	1.0904
H16	2.4974	2.1689	2.8259	3.0496	2.8510	3.9375	3.7249	3.5090	5.0934	5.4308	4.5770	5.0326	4.6693	4.2666	1.7635		1.7647	1.0904
H17	3.0556	2.1562	3.3298	2.5181	2.8155	3.3315	2.5165	2.8154	4.8443	4.6530	4.0806	4.6597	4.8406	4.0815	1.7647	1.7647		1.0914
C18	2.1459	1.5201	2.9571	2.7140	2.5672	2.9579	2.7122	2.5671	4.3895	4.5995	3.8203	4.6032	4.3830	3.8198	1.0904	1.0904	1.0914

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	108.106	H1	C2	C8	108.122
H1	C2	C18	109.110	C2	C5	H3	113.237
C2	C5	H4	108.422	C2	C5	C14	104.391
C2	C8	H6	113.221	C2	C8	H7	108.410
C2	C8	C11	104.446	C2	C18	H15	111.308
C2	C18	H16	111.308	C2	C18	H17	110.230
H3	C5	H4	107.389	H3	C5	C14	113.075
H4	C5	C14	110.257	C5	C2	C8	101.756
C5	C2	C18	114.655	C5	C14	C11	105.488
C5	C14	H12	111.961	C5	C14	H13	110.086
H6	C8	H7	107.373	H6	C8	C11	113.070
H7	C8	C11	110.251	C8	C2	C18	114.638
C8	C11	H9	110.145	C8	C11	H10	111.905
C8	C11	C14	105.509	H9	C11	H10	106.799
H9	C11	C14	110.263	H10	C11	C14	112.266
C11	C14	H12	112.298	C11	C14	H13	110.242
H12	C14	H13	106.809	H15	C18	H16	107.934
H15	C18	H17	107.962	H16	C18	H17	107.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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