CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-235.862666
Energy at 298.15K	-235.876412
Nuclear repulsion energy	253.547794

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	2985	115.76
2	A	3119	2977	39.51
3	A	3114	2972	35.64
4	A	3108	2966	16.45
5	A	3104	2962	6.74
6	A	3095	2954	50.88
7	A	3079	2938	52.20
8	A	3065	2925	21.10
9	A	3049	2910	88.03
10	A	3042	2903	11.64
11	A	3040	2901	24.13
12	A	3017	2880	8.73
13	A	1539	1469	2.20
14	A	1521	1452	13.40
15	A	1516	1447	4.38
16	A	1512	1443	3.66
17	A	1511	1442	4.20
18	A	1499	1431	0.24
19	A	1428	1363	5.96
20	A	1405	1341	0.88
21	A	1364	1302	0.83
22	A	1351	1289	0.22
23	A	1344	1282	0.45
24	A	1334	1273	0.87
25	A	1311	1251	0.04
26	A	1278	1220	0.38
27	A	1263	1205	0.39
28	A	1232	1176	0.39
29	A	1217	1162	0.41
30	A	1178	1124	1.19
31	A	1123	1072	0.00
32	A	1070	1021	0.31
33	A	1036	988	1.02
34	A	1011	965	3.23
35	A	988	943	1.03
36	A	940	898	0.02
37	A	932	889	0.32
38	A	910	869	1.42
39	A	868	828	1.25
40	A	825	788	0.27
41	A	763	728	0.89
42	A	632	603	0.31
43	A	535	511	0.56
44	A	428	408	0.21
45	A	303	290	0.04
46	A	234	224	0.00
47	A	181	172	0.01
48	A	34	32	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37285.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 35585.7 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 mPW1PW91/6-311G*

A	B	C
0.20984	0.09822	0.07409

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.692	-0.002	-1.458
C2	0.755	-0.000	-0.360
H3	0.194	-2.129	-0.337
H4	0.166	-1.325	1.227
C5	-0.055	-1.189	0.162
H6	0.193	2.128	-0.343
H7	0.169	1.330	1.224
C8	-0.055	1.189	0.159
H9	-1.906	1.157	-0.978
H10	-2.164	1.187	0.752
C11	-1.522	0.775	-0.029
H12	-2.168	-1.192	0.744
H13	-1.900	-1.153	-0.984
C14	-1.521	-0.775	-0.032
H15	2.741	0.881	-0.334
H16	2.741	-0.882	-0.332
H17	2.319	0.001	1.136
C18	2.218	-0.000	0.046

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0992	2.4554	3.0397	2.1425	2.4547	3.0395	2.1428	2.8852	3.8021	2.7471	3.8002	2.8756	2.7443	2.4979	2.4978	3.0621	2.1425
C2	1.0992		2.2013	2.1504	1.5300	2.2011	2.1503	1.5301	2.9672	3.3425	2.4280	3.3440	2.9612	2.4270	2.1727	2.1727	2.1646	1.5180
H3	2.4554	2.2013		1.7589	1.0930	4.2562	3.7944	3.3639	3.9516	4.2122	3.3864	2.7609	2.3987	2.2060	3.9430	2.8360	3.3501	2.9623
H4	3.0397	2.1504	1.7589		1.0967	3.7933	2.6549	2.7405	3.9134	3.4594	2.9722	2.3867	3.0311	2.1754	3.7335	3.0434	2.5306	2.7133
C5	2.1425	1.5300	1.0930	1.0967		3.3634	2.7421	2.3775	3.1978	3.2315	2.4580	2.1914	2.1723	1.5355	3.5138	2.8558	2.8285	2.5674
H6	2.4547	2.2011	4.2562	3.7933	3.3634		1.7587	1.0930	2.3980	2.7636	2.2062	4.2153	3.9438	3.3851	2.8368	3.9435	3.3515	2.9630
H7	3.0395	2.1503	3.7944	2.6549	2.7421	1.7587		1.0967	3.0301	2.3843	2.1756	3.4707	3.9142	2.9767	3.0407	3.7324	2.5293	2.7118
C8	2.1428	1.5301	3.3639	2.7405	2.3775	1.0930	1.0967		2.1731	2.1911	1.5358	3.2363	3.1937	2.4585	2.8556	3.5138	2.8284	2.5673
H9	2.8852	2.9672	3.9516	3.9134	3.1978	2.3980	3.0301	2.1731		1.7489	1.0930	2.9233	2.3101	2.1853	4.6997	5.1156	4.8639	4.4040
H10	3.8021	3.3425	4.2122	3.4594	3.2315	2.7636	2.3843	2.1911	1.7489		1.0920	2.3791	2.9265	2.2088	5.0333	5.4331	4.6534	4.5945
C11	2.7471	2.4280	3.3864	2.9722	2.4580	2.2062	2.1756	1.5358	1.0930	1.0920		2.2092	2.1851	1.5499	4.2748	4.5833	4.0872	3.8195
H12	3.8002	3.3440	2.7609	2.3867	2.1914	4.2153	3.4707	3.2363	2.9233	2.3791	2.2092		1.7491	1.0920	5.4363	5.0348	4.6591	4.5977
H13	2.8756	2.9612	2.3987	3.0311	2.1723	3.9438	3.9142	3.1937	2.3101	2.9265	2.1851	1.7491		1.0930	5.1087	4.6942	4.8609	4.3986
C14	2.7443	2.4270	2.2060	2.1754	1.5355	3.3851	2.9767	2.4585	2.1853	2.2088	1.5499	1.0920	1.0930		4.5825	4.2740	4.0880	3.8191
H15	2.4979	2.1727	3.9430	3.7335	3.5138	2.8368	3.0407	2.8556	4.6997	5.0333	4.2748	5.4363	5.1087	4.5825		1.7630	1.7649	1.0932
H16	2.4978	2.1727	2.8360	3.0434	2.8558	3.9435	3.7324	3.5138	5.1156	5.4331	4.5833	5.0348	4.6942	4.2740	1.7630		1.7649	1.0932
H17	3.0621	2.1646	3.3501	2.5306	2.8285	3.3515	2.5293	2.8284	4.8639	4.6534	4.0872	4.6591	4.8609	4.0880	1.7649	1.7649		1.0945
C18	2.1425	1.5180	2.9623	2.7133	2.5674	2.9630	2.7118	2.5673	4.4040	4.5945	3.8195	4.5977	4.3986	3.8191	1.0932	1.0932	1.0945

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	108.031	H1	C2	C8	108.043
H1	C2	C18	108.841	C2	C5	H3	113.056
C2	C5	H4	108.779	C2	C5	C14	104.689
C2	C8	H6	113.040	C2	C8	H7	108.770
C2	C8	C11	104.735	C2	C18	H15	111.590
C2	C18	H16	111.590	C2	C18	H17	110.853
H3	C5	H4	106.888	H3	C5	C14	113.043
H4	C5	C14	110.362	C5	C2	C8	101.962
C5	C2	C18	114.765	C5	C14	C11	105.626
C5	C14	H12	111.921	C5	C14	H13	110.333
H6	C8	H7	106.872	H6	C8	C11	113.040
H7	C8	C11	110.359	C8	C2	C18	114.754
C8	C11	H9	110.380	C8	C11	H10	111.878
C8	C11	C14	105.642	H9	C11	H10	106.345
H9	C11	C14	110.361	H10	C11	C14	112.302
C11	C14	H12	112.329	C11	C14	H13	110.344
H12	C14	H13	106.353	H15	C18	H16	107.491
H15	C18	H17	107.556	H16	C18	H17	107.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.211
2	C	-0.266
3	H	0.221
4	H	0.214
5	C	-0.424
6	H	0.221
7	H	0.214
8	C	-0.424
9	H	0.222
10	H	0.223
11	C	-0.438
12	H	0.223
13	H	0.222
14	C	-0.439
15	H	0.221
16	H	0.221
17	H	0.213
18	C	-0.636

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

	x	y	z	Total
	-0.012	-0.000	-0.084	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.932	-0.000	-0.271
y	-0.000	-40.360	-0.001
z	-0.271	-0.001	-39.202

Traceless
	x	y	z
x	-1.150	-0.000	-0.271
y	-0.000	-0.293	-0.001
z	-0.271	-0.001	1.444

Polar
3z²-r²	2.887
x²-y²	-0.571
xy	-0.000
xz	-0.271
yz	-0.001

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	178.299
(<r²>)^1/2	13.353

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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