CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-235.743299
Energy at 298.15K
HF Energy	-235.743299
Nuclear repulsion energy	253.177605

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2984	73.20
2	A'	3141	2975	27.64
3	A'	3128	2962	6.01
4	A'	3097	2933	41.20
5	A'	3070	2908	64.26
6	A'	3066	2903	12.41
7	A'	3044	2883	6.42
8	A'	1551	1468	1.09
9	A'	1530	1449	10.95
10	A'	1524	1443	1.34
11	A'	1442	1366	3.64
12	A'	1414	1339	0.51
13	A'	1345	1274	0.01
14	A'	1334	1263	1.77
15	A'	1263	1196	0.51
16	A'	1231	1166	0.26
17	A'	1127	1068	0.00
18	A'	1071	1014	0.17
19	A'	1034	979	0.79
20	A'	944	894	0.03
21	A'	910	862	0.73
22	A'	871	825	0.95
23	A'	760	720	0.74
24	A'	535	506	0.45
25	A'	442	419	0.10
26	A'	185	175	0.01
27	A"	3145	2979	24.81
28	A"	3134	2968	5.27
29	A"	3123	2957	39.72
30	A"	3087	2924	17.16
31	A"	3063	2900	20.21
32	A"	1529	1448	2.26
33	A"	1523	1442	1.48
34	A"	1510	1430	0.00
35	A"	1372	1299	1.64
36	A"	1353	1281	0.01
37	A"	1308	1238	0.04
38	A"	1275	1207	0.38
39	A"	1217	1153	0.56
40	A"	1182	1120	0.51
41	A"	1011	958	2.60
42	A"	987	934	0.68
43	A"	934	884	0.13
44	A"	828	784	0.22
45	A"	627	594	0.37
46	A"	306	289	0.04
47	A"	230	218	0.00
48	A"	34i	32i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37459.8 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 35474.4 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 M06-2X/6-31G*

A	B	C
0.20909	0.09801	0.07399

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.250	2.206	0.000
C2	0.463	0.698	0.000
C3	-0.171	-0.030	1.190
C4	-0.171	-0.030	-1.190
C5	-0.171	-1.515	-0.777
C6	-0.171	-1.515	0.777
H7	0.697	2.670	-0.886
H8	0.697	2.670	0.886
H9	-0.821	2.441	0.000
H10	1.543	0.487	0.000
H11	0.356	0.153	2.132
H12	0.356	0.153	-2.132
H13	-1.200	0.332	1.315
H14	-1.200	0.332	-1.315
H15	0.727	-2.014	-1.157
H16	0.727	-2.014	1.157
H17	-1.030	-2.051	-1.190
H18	-1.030	-2.051	1.190

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5225	2.5677	2.5677	3.8244	3.8244	1.0952	1.0952	1.0965	2.1512	2.9620	2.9620	2.7103	2.7103	4.4011	4.4011	4.6015	4.6015
C2	1.5225		1.5328	1.5328	2.4299	2.4299	2.1740	2.1740	2.1647	1.1002	2.2037	2.2037	2.1520	2.1520	2.9602	2.9602	3.3471	3.3471
C3	2.5677	1.5328		2.3809	2.4653	1.5413	3.5146	2.8522	2.8189	2.1493	1.0948	3.3693	1.0984	2.7329	3.2015	2.1775	3.2387	2.1958
C4	2.5677	1.5328	2.3809		1.5413	2.4653	2.8522	3.5146	2.8189	2.1493	3.3693	1.0948	2.7329	1.0984	2.1775	3.2015	2.1958	3.2387
C5	3.8244	2.4299	2.4653	1.5413		1.5548	4.2752	4.5860	4.0838	2.7469	3.3950	2.2125	2.9747	2.1816	1.0945	2.1897	1.0935	2.2129
C6	3.8244	2.4299	1.5413	2.4653	1.5548		4.5860	4.2752	4.0838	2.7469	2.2125	3.3950	2.1816	2.9747	2.1897	1.0945	2.2129	1.0935
H7	1.0952	2.1740	3.5146	2.8522	4.2752	4.5860		1.7713	1.7720	2.5036	3.9447	2.8296	3.7296	3.0415	4.6916	5.1097	5.0358	5.4384
H8	1.0952	2.1740	2.8522	3.5146	4.5860	4.2752	1.7713		1.7720	2.5036	2.8296	3.9447	3.0415	3.7296	5.1097	4.6916	5.4384	5.0358
H9	1.0965	2.1647	2.8189	2.8189	4.0838	4.0838	1.7720	1.7720		3.0672	3.3421	3.3421	2.5145	2.5145	4.8557	4.8557	4.6515	4.6515
H10	2.1512	1.1002	2.1493	2.1493	2.7469	2.7469	2.5036	2.5036	3.0672		2.4629	2.4629	3.0460	3.0460	2.8731	2.8731	3.8042	3.8042
H11	2.9620	2.2037	1.0948	3.3693	3.3950	2.2125	3.9447	2.8296	3.3421	2.4629		4.2648	1.7673	3.7870	3.9559	2.4047	4.2211	2.7685
H12	2.9620	2.2037	3.3693	1.0948	2.2125	3.3950	2.8296	3.9447	3.3421	2.4629	4.2648		3.7870	1.7673	2.4047	3.9559	2.7685	4.2211
H13	2.7103	2.1520	1.0984	2.7329	2.9747	2.1816	3.7296	3.0415	2.5145	3.0460	1.7673	3.7870		2.6303	3.9147	3.0396	3.4615	2.3918
H14	2.7103	2.1520	2.7329	1.0984	2.1816	2.9747	3.0415	3.7296	2.5145	3.0460	3.7870	1.7673	2.6303		3.0396	3.9147	2.3918	3.4615
H15	4.4011	2.9602	3.2015	2.1775	1.0945	2.1897	4.6916	5.1097	4.8557	2.8731	3.9559	2.4047	3.9147	3.0396		2.3135	1.7572	2.9318
H16	4.4011	2.9602	2.1775	3.2015	2.1897	1.0945	5.1097	4.6916	4.8557	2.8731	2.4047	3.9559	3.0396	3.9147	2.3135		2.9318	1.7572
H17	4.6015	3.3471	3.2387	2.1958	1.0935	2.2129	5.0358	5.4384	4.6515	3.8042	4.2211	2.7685	3.4615	2.3918	1.7572	2.9318		2.3806
H18	4.6015	3.3471	2.1958	3.2387	2.2129	1.0935	5.4384	5.0358	4.6515	3.8042	2.7685	4.2211	2.3918	3.4615	2.9318	1.7572	2.3806

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	149.922	H1	C2	C8	28.001
H1	C2	C18	138.658	C2	C5	H3	36.485
C2	C5	H4	37.648	C2	C5	C14	55.318
C2	C8	H6	23.093	C2	C8	H7	65.960
C2	C8	C11	50.191	C2	C18	H15	55.785
C2	C18	H16	61.968	C2	C18	H17	69.169
H3	C5	H4	68.506	H3	C5	C14	71.753
H4	C5	C14	28.169	C5	C2	C8	169.868
C5	C2	C18	41.352	C5	C14	C11	62.715
C5	C14	H12	67.203	C5	C14	H13	75.730
H6	C8	H7	88.549	H6	C8	C11	27.864
H7	C8	C11	116.143	C8	C2	C18	130.385
C8	C11	H9	32.020	C8	C11	H10	55.950
C8	C11	C14	66.814	H9	C11	H10	61.609
H9	C11	C14	40.709	H10	C11	C14	53.373
C11	C14	H12	93.100	C11	C14	H13	24.443
H12	C14	H13	117.543	H15	C18	H16	52.090
H15	C18	H17	36.817	H16	C18	H17	88.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	-0.126
3	C	-0.296
4	C	-0.296
5	C	-0.313
6	C	-0.313
7	H	0.157
8	H	0.157
9	H	0.150
10	H	0.140
11	H	0.153
12	H	0.153
13	H	0.143
14	H	0.143
15	H	0.155
16	H	0.155
17	H	0.157
18	H	0.157

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.075	-0.036	0.000	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.134	0.031	0.000
y	0.031	-40.504	0.000
z	0.000	0.000	-40.061

Traceless
	x	y	z
x	1.149	0.031	0.000
y	0.031	-0.907	0.000
z	0.000	0.000	-0.242

Polar
3z²-r²	-0.484
x²-y²	1.370
xy	0.031
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.304	0.208	0.000
y	0.208	9.732	0.000
z	0.000	0.000	8.973

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

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