CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-234.473718
Energy at 298.15K	-234.487509
HF Energy	-234.473718
Nuclear repulsion energy	251.816715

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3012	34.37
2	A	3159	2992	7.32
3	A	3111	2947	28.22
4	A	3105	2941	22.98
5	A	3103	2940	8.38
6	A	3102	2938	10.61
7	A	3097	2933	26.21
8	A	3084	2922	19.24
9	A	3057	2895	28.50
10	A	3046	2885	13.11
11	A	3041	2880	2.91
12	A	3033	2873	15.94
13	A	1570	1487	3.91
14	A	1566	1484	10.53
15	A	1555	1473	4.81
16	A	1546	1465	7.28
17	A	1546	1464	3.90
18	A	1534	1453	0.78
19	A	1460	1382	7.82
20	A	1407	1332	2.52
21	A	1386	1312	0.29
22	A	1369	1297	1.09
23	A	1368	1296	1.02
24	A	1354	1283	1.92
25	A	1340	1269	0.00
26	A	1299	1230	0.85
27	A	1284	1216	0.39
28	A	1232	1167	0.70
29	A	1230	1165	0.68
30	A	1175	1113	3.55
31	A	1120	1061	0.33
32	A	1076	1019	2.14
33	A	1031	976	0.50
34	A	1014	961	4.79
35	A	1005	952	0.05
36	A	954	903	0.26
37	A	924	875	0.64
38	A	891	844	2.80
39	A	866	820	1.51
40	A	833	789	0.45
41	A	767	726	1.54
42	A	640	606	0.65
43	A	541	512	0.68
44	A	435	412	0.30
45	A	308	291	0.15
46	A	224	212	0.00
47	A	185	175	0.02
48	A	46	44	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37598.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 35613.1 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/3-21G*

A	B	C
0.20607	0.09708	0.07325

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.688	-0.002	-1.481
C2	0.758	-0.001	-0.384
H3	0.199	-2.141	-0.330
H4	0.175	-1.298	1.238
C5	-0.048	-1.199	0.167
H6	0.198	2.140	-0.337
H7	0.179	1.303	1.234
C8	-0.047	1.200	0.165
H9	-1.906	1.161	-0.986
H10	-2.172	1.190	0.762
C11	-1.535	0.786	-0.028
H12	-2.176	-1.194	0.753
H13	-1.898	-1.157	-0.994
C14	-1.535	-0.786	-0.031
H15	2.749	0.888	-0.323
H16	2.749	-0.888	-0.321
H17	2.286	0.001	1.146
C18	2.228	-0.000	0.051

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0986	2.4778	3.0548	2.1656	2.4771	3.0547	2.1659	2.8847	3.8246	2.7696	3.8224	2.8738	2.7664	2.5261	2.5261	3.0751	2.1724
C2	1.0986		2.2132	2.1576	1.5462	2.2132	2.1575	1.5463	2.9680	3.3642	2.4506	3.3659	2.9611	2.4493	2.1807	2.1808	2.1627	1.5327
H3	2.4778	2.2132		1.7799	1.0937	4.2812	3.7828	3.3861	3.9706	4.2320	3.4155	2.7767	2.4103	2.2207	3.9593	2.8412	3.3355	2.9742
H4	3.0548	2.1576	1.7799		1.0977	3.7816	2.6014	2.7276	3.9147	3.4532	2.9784	2.4029	3.0496	2.1901	3.7200	3.0368	2.4808	2.7029
C5	2.1656	1.5462	1.0937	1.0977		3.3857	2.7293	2.3985	3.2175	3.2514	2.4879	2.2073	2.1853	1.5558	3.5238	2.8562	2.8013	2.5748
H6	2.4771	2.2132	4.2812	3.7816	3.3857		1.7798	1.0936	2.4094	2.7797	2.2210	4.2356	3.9620	3.4140	2.8422	3.9599	3.3369	2.9751
H7	3.0547	2.1575	3.7828	2.6014	2.7293	1.7798		1.0977	3.0486	2.3998	2.1902	3.4659	3.9154	2.9834	3.0341	3.7188	2.4791	2.7013
C8	2.1659	1.5463	3.3861	2.7276	2.3985	1.0936	1.0977		2.1863	2.2069	1.5562	3.2569	3.2129	2.4884	2.8559	3.5237	2.8010	2.5746
H9	2.8847	2.9680	3.9706	3.9147	3.2175	2.4094	3.0486	2.1863		1.7693	1.0939	2.9406	2.3182	2.2001	4.7098	5.1294	4.8442	4.4171
H10	3.8246	3.3642	4.2320	3.4532	3.2514	2.7797	2.3998	2.2069	1.7693		1.0925	2.3841	2.9441	2.2226	5.0484	5.4506	4.6298	4.6129
C11	2.7696	2.4506	3.4155	2.9784	2.4879	2.2210	2.1902	1.5562	1.0939	1.0925		2.2229	2.1999	1.5717	4.2957	4.6092	4.0742	3.8450
H12	3.8224	3.3659	2.7767	2.4029	2.2073	4.2356	3.4659	3.2569	2.9406	2.3841	2.2229		1.7693	1.0925	5.4543	5.0501	4.6365	4.6165
H13	2.8738	2.9611	2.4103	3.0496	2.1853	3.9620	3.9154	3.2129	2.3182	2.9441	2.1999	1.7693		1.0939	5.1216	4.7038	4.8410	4.4111
C14	2.7664	2.4493	2.2207	2.1901	1.5558	3.4140	2.9834	2.4884	2.2001	2.2226	1.5717	1.0925	1.0939		4.6083	4.2948	4.0751	3.8445
H15	2.5261	2.1807	3.9593	3.7200	3.5238	2.8422	3.0341	2.8559	4.7098	5.0484	4.2957	5.4543	5.1216	4.6083		1.7759	1.7771	1.0953
H16	2.5261	2.1808	2.8412	3.0368	2.8562	3.9599	3.7188	3.5237	5.1294	5.4506	4.6092	5.0501	4.7038	4.2948	1.7759		1.7772	1.0953
H17	3.0751	2.1627	3.3355	2.4808	2.8013	3.3369	2.4791	2.8010	4.8442	4.6298	4.0742	4.6365	4.8410	4.0751	1.7771	1.7772		1.0964
C18	2.1724	1.5327	2.9742	2.7029	2.5748	2.9751	2.7013	2.5746	4.4171	4.6129	3.8450	4.6165	4.4111	3.8445	1.0953	1.0953	1.0964

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	108.753	H1	C2	C8	108.770
H1	C2	C18	110.211	C2	C5	H3	112.820
C2	C5	H4	108.186	C2	C5	C14	104.296
C2	C8	H6	112.809	C2	C8	H7	108.175
C2	C8	C11	104.351	C2	C18	H15	111.066
C2	C18	H16	111.069	C2	C18	H17	109.575
H3	C5	H4	108.631	H3	C5	C14	112.725
H4	C5	C14	110.046	C5	C2	C8	101.718
C5	C2	C18	113.498	C5	C14	C11	105.398
C5	C14	H12	111.717	C5	C14	H13	109.894
H6	C8	H7	108.618	H6	C8	C11	112.721
H7	C8	C11	110.033	C8	C2	C18	113.482
C8	C11	H9	109.942	C8	C11	H10	111.660
C8	C11	C14	105.414	H9	C11	H10	108.044
H9	C11	C14	109.960	H10	C11	C14	111.815
C11	C14	H12	111.843	C11	C14	H13	109.939
H12	C14	H13	108.043	H15	C18	H16	108.333
H15	C18	H17	108.356	H16	C18	H17	108.357

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	H	0.198
2	C	-0.266
3	H	0.195
4	H	0.191
5	C	-0.367
6	H	0.195
7	H	0.191
8	C	-0.367
9	H	0.201
10	H	0.200
11	C	-0.400
12	H	0.200
13	H	0.201
14	C	-0.400
15	H	0.193
16	H	0.193
17	H	0.187
18	C	-0.545

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

	x	y	z	Total
	0.010	0.000	-0.057	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.502	0.000	-0.161
y	0.000	-40.218	-0.000
z	-0.161	-0.000	-39.431

Traceless
	x	y	z
x	-0.677	0.000	-0.161
y	0.000	-0.252	-0.000
z	-0.161	-0.000	0.929

Polar
3z²-r²	1.858
x²-y²	-0.284
xy	0.000
xz	-0.161
yz	-0.000

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

	x	y	z
x	9.260	0.000	-0.014
y	0.000	8.451	0.000
z	-0.014	0.000	7.750

<r²> (average value of r²) Å²

<r²>	179.854
(<r²>)^1/2	13.411

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

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

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