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	-235.879792
Energy at 298.15K	-235.893526
Nuclear repulsion energy	253.517656

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	3126	2991	96.10
2	A	3119	2984	33.03
3	A	3113	2978	32.60
4	A	3107	2973	13.71
5	A	3103	2969	5.38
6	A	3095	2961	45.14
7	A	3076	2943	48.37
8	A	3063	2931	19.20
9	A	3046	2914	79.73
10	A	3039	2908	11.26
11	A	3037	2906	22.16
12	A	3014	2884	7.86
13	A	1522	1457	2.12
14	A	1503	1438	12.63
15	A	1497	1433	3.68
16	A	1496	1431	3.97
17	A	1496	1431	3.10
18	A	1484	1420	0.10
19	A	1414	1353	5.69
20	A	1394	1334	0.90
21	A	1354	1295	0.86
22	A	1340	1282	0.27
23	A	1332	1274	0.31
24	A	1322	1265	0.89
25	A	1301	1244	0.01
26	A	1268	1213	0.37
27	A	1252	1198	0.45
28	A	1222	1170	0.34
29	A	1206	1154	0.32
30	A	1172	1121	1.19
31	A	1118	1069	0.00
32	A	1064	1018	0.25
33	A	1027	983	1.13
34	A	1007	963	3.13
35	A	979	936	1.02
36	A	935	895	0.03
37	A	927	887	0.23
38	A	906	867	1.28
39	A	864	827	1.32
40	A	821	785	0.24
41	A	758	725	0.92
42	A	629	601	0.32
43	A	533	510	0.59
44	A	425	406	0.23
45	A	303	290	0.04
46	A	231	221	0.00
47	A	179	171	0.02
48	A	34	32	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37126.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35519.1 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 mPW1PW91/6-311G**

A	B	C
0.20979	0.09818	0.07407

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	0.756	-0.001	-0.361
H3	0.193	-2.129	-0.335
H4	0.164	-1.320	1.229
C5	-0.055	-1.189	0.163
H6	0.192	2.128	-0.343
H7	0.168	1.326	1.224
C8	-0.055	1.189	0.159
H9	-1.906	1.156	-0.978
H10	-2.163	1.186	0.753
C11	-1.522	0.775	-0.028
H12	-2.168	-1.192	0.743
H13	-1.898	-1.152	-0.987
C14	-1.521	-0.775	-0.032
H15	2.740	0.882	-0.335
H16	2.740	-0.883	-0.333
H17	2.316	0.001	1.137
C18	2.219	-0.000	0.047

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0988	2.4563	3.0386	2.1427	2.4553	3.0384	2.1430	2.8845	3.8020	2.7475	3.7994	2.8720	2.7439	2.4974	2.4972	3.0611	2.1435
C2	1.0988		2.2018	2.1490	1.5306	2.2017	2.1489	1.5307	2.9668	3.3422	2.4289	3.3441	2.9590	2.4275	2.1721	2.1721	2.1631	1.5191
H3	2.4563	2.2018		1.7608	1.0927	4.2569	3.7912	3.3644	3.9513	4.2109	3.3870	2.7597	2.3983	2.2056	3.9437	2.8356	3.3487	2.9636
H4	3.0386	2.1490	1.7608		1.0965	3.7897	2.6468	2.7369	3.9101	3.4538	2.9692	2.3861	3.0313	2.1747	3.7323	3.0438	2.5273	2.7134
C5	2.1427	1.5306	1.0927	1.0965		3.3638	2.7391	2.3781	3.1975	3.2303	2.4587	2.1911	2.1718	1.5358	3.5140	2.8553	2.8266	2.5686
H6	2.4553	2.2017	4.2569	3.7897	3.3638		1.7606	1.0927	2.3973	2.7633	2.2059	4.2149	3.9412	3.3852	2.8367	3.9443	3.3505	2.9646
H7	3.0384	2.1489	3.7912	2.6468	2.7391	1.7606		1.0965	3.0300	2.3828	2.1749	3.4685	3.9111	2.9751	3.0404	3.7309	2.5255	2.7114
C8	2.1430	1.5307	3.3644	2.7369	2.3781	1.0927	1.0965		2.1730	2.1908	1.5363	3.2366	3.1922	2.4593	2.8550	3.5139	2.8265	2.5685
H9	2.8845	2.9668	3.9513	3.9101	3.1975	2.3973	3.0300	2.1730		1.7507	1.0927	2.9224	2.3077	2.1846	4.6984	5.1146	4.8614	4.4046
H10	3.8020	3.3422	4.2109	3.4538	3.2303	2.7633	2.3828	2.1908	1.7507		1.0917	2.3780	2.9266	2.2086	5.0322	5.4320	4.6498	4.5948
C11	2.7475	2.4289	3.3870	2.9692	2.4587	2.2059	2.1749	1.5363	1.0927	1.0917		2.2090	2.1844	1.5505	4.2747	4.5835	4.0854	3.8213
H12	3.7994	3.3441	2.7597	2.3861	2.1911	4.2149	3.4685	3.2366	2.9224	2.3780	2.2090		1.7509	1.0917	5.4361	5.0341	4.6572	4.5990
H13	2.8720	2.9590	2.3983	3.0313	2.1718	3.9412	3.9111	3.1922	2.3077	2.9266	2.1844	1.7509		1.0928	5.1057	4.6913	4.8576	4.3977
C14	2.7439	2.4275	2.2056	2.1747	1.5358	3.3852	2.9751	2.4593	2.1846	2.2086	1.5505	1.0917	1.0928		4.5825	4.2736	4.0865	3.8207
H15	2.4974	2.1721	3.9437	3.7323	3.5140	2.8367	3.0404	2.8550	4.6984	5.0322	4.2747	5.4361	5.1057	4.5825		1.7645	1.7666	1.0931
H16	2.4972	2.1721	2.8356	3.0438	2.8553	3.9443	3.7309	3.5139	5.1146	5.4320	4.5835	5.0341	4.6913	4.2736	1.7645		1.7666	1.0931
H17	3.0611	2.1631	3.3487	2.5273	2.8266	3.3505	2.5255	2.8265	4.8614	4.6498	4.0854	4.6572	4.8576	4.0865	1.7666	1.7666		1.0946
C18	2.1435	1.5191	2.9636	2.7134	2.5686	2.9646	2.7114	2.5685	4.4046	4.5948	3.8213	4.5990	4.3977	3.8207	1.0931	1.0931	1.0946

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	108.033	H1	C2	C8	108.049
H1	C2	C18	108.867	C2	C5	H3	113.086
C2	C5	H4	108.646	C2	C5	C14	104.677
C2	C8	H6	113.066	C2	C8	H7	108.634
C2	C8	C11	104.737	C2	C18	H15	111.473
C2	C18	H16	111.473	C2	C18	H17	110.661
H3	C5	H4	107.091	H3	C5	C14	113.009
H4	C5	C14	110.292	C5	C2	C8	101.942
C5	C2	C18	114.760	C5	C14	C11	105.617
C5	C14	H12	111.893	C5	C14	H13	110.290
H6	C8	H7	107.073	H6	C8	C11	113.003
H7	C8	C11	110.286	C8	C2	C18	114.743
C8	C11	H9	110.351	C8	C11	H10	111.834
C8	C11	C14	105.637	H9	C11	H10	106.541
H9	C11	C14	110.282	H10	C11	C14	112.256
C11	C14	H12	112.290	C11	C14	H13	110.258
H12	C14	H13	106.550	H15	C18	H16	107.635
H15	C18	H17	107.710	H16	C18	H17	107.712

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.133
2	C	-0.276
3	H	0.124
4	H	0.123
5	C	-0.214
6	H	0.124
7	H	0.123
8	C	-0.214
9	H	0.128
10	H	0.127
11	C	-0.248
12	H	0.127
13	H	0.128
14	C	-0.249
15	H	0.119
16	H	0.119
17	H	0.113
18	C	-0.286

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

	x	y	z	Total
	0.000	-0.000	-0.080	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.724	-0.000	-0.248
y	-0.000	-40.249	-0.001
z	-0.248	-0.001	-39.194

Traceless
	x	y	z
x	-1.003	-0.000	-0.248
y	-0.000	-0.290	-0.001
z	-0.248	-0.001	1.293

Polar
3z²-r²	2.585
x²-y²	-0.475
xy	-0.000
xz	-0.248
yz	-0.001

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

	x	y	z
x	10.797	0.000	0.033
y	0.000	9.764	0.000
z	0.033	0.000	8.775

<r²> (average value of r²) Å²

<r²>	178.249
(<r²>)^1/2	13.351

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-)