CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-235.589451
Energy at 298.15K	-235.602978
Nuclear repulsion energy	251.796608

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3037	3009	91.53
2	A	3031	3004	31.25
3	A	3024	2997	32.74
4	A	3018	2991	13.85
5	A	3014	2987	5.54
6	A	3007	2979	47.30
7	A	2989	2962	50.06
8	A	2977	2950	17.17
9	A	2958	2931	78.47
10	A	2953	2926	13.20
11	A	2948	2921	21.86
12	A	2923	2896	7.79
13	A	1468	1455	2.11
14	A	1452	1439	12.02
15	A	1446	1433	3.82
16	A	1443	1430	2.67
17	A	1442	1429	3.52
18	A	1432	1419	0.24
19	A	1359	1347	4.75
20	A	1337	1325	1.23
21	A	1299	1287	0.99
22	A	1286	1274	0.18
23	A	1279	1268	0.21
24	A	1274	1262	1.09
25	A	1251	1240	0.02
26	A	1220	1209	0.36
27	A	1204	1193	0.51
28	A	1173	1162	0.42
29	A	1160	1149	0.25
30	A	1124	1113	1.36
31	A	1079	1069	0.00
32	A	1023	1014	0.29
33	A	992	983	1.11
34	A	972	963	2.98
35	A	946	937	0.97
36	A	902	894	0.02
37	A	894	886	0.22
38	A	874	866	1.25
39	A	835	827	1.23
40	A	791	784	0.22
41	A	733	726	0.82
42	A	609	603	0.34
43	A	517	513	0.60
44	A	413	410	0.21
45	A	295	292	0.04
46	A	224	222	0.00
47	A	174	173	0.02
48	A	30	30	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35916.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35589.2 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 PBEPBE/6-311G**

A	B	C
0.20696	0.09690	0.07310

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.699	-0.002	-1.470
C2	0.761	-0.001	-0.363
H3	0.195	-2.144	-0.341
H4	0.168	-1.331	1.236
C5	-0.055	-1.196	0.162
H6	0.193	2.142	-0.350
H7	0.172	1.338	1.231
C8	-0.055	1.197	0.158
H9	-1.922	1.164	-0.983
H10	-2.177	1.195	0.763
C11	-1.532	0.780	-0.027
H12	-2.182	-1.201	0.750
H13	-1.913	-1.160	-0.993
C14	-1.531	-0.781	-0.032
H15	2.759	0.888	-0.335
H16	2.759	-0.890	-0.332
H17	2.329	0.002	1.147
C18	2.233	-0.000	0.048

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1079	2.4723	3.0607	2.1579	2.4712	3.0605	2.1583	2.9097	3.8320	2.7696	3.8292	2.8958	2.7655	2.5154	2.5152	3.0829	2.1577
C2	1.1079		2.2168	2.1634	1.5405	2.2167	2.1634	1.5407	2.9902	3.3658	2.4461	3.3680	2.9816	2.4445	2.1872	2.1872	2.1768	1.5276
H3	2.4723	2.2168		1.7747	1.1014	4.2858	3.8200	3.3874	3.9797	4.2413	3.4106	2.7804	2.4157	2.2214	3.9712	2.8546	3.3720	2.9830
H4	3.0607	2.1634	1.7747		1.1055	3.8182	2.6685	2.7573	3.9397	3.4787	2.9908	2.4032	3.0542	2.1905	3.7562	3.0610	2.5399	2.7284
C5	2.1579	1.5405	1.1014	1.1055		3.3867	2.7598	2.3937	3.2201	3.2524	2.4747	2.2063	2.1873	1.5456	3.5380	2.8744	2.8444	2.5844
H6	2.4712	2.2167	4.2858	3.8182	3.3867		1.7744	1.1014	2.4146	2.7844	2.2217	4.2457	3.9684	3.4086	2.8560	3.9719	3.3739	2.9842
H7	3.0605	2.1634	3.8200	2.6685	2.7598	1.7744		1.1055	3.0528	2.3997	2.1909	3.4951	3.9408	2.9974	3.0573	3.7547	2.5379	2.7263
C8	2.1583	1.5407	3.3874	2.7573	2.3937	1.1014	1.1055		2.1885	2.2060	1.5460	3.2593	3.2142	2.4755	2.8741	3.5380	2.8441	2.5843
H9	2.9097	2.9902	3.9797	3.9397	3.2201	2.4146	3.0528	2.1885		1.7645	1.1014	2.9440	2.3241	2.2004	4.7341	5.1534	4.8947	4.4361
H10	3.8320	3.3658	4.2413	3.4787	3.2524	2.7844	2.3997	2.2060	1.7645		1.1004	2.3953	2.9486	2.2246	5.0660	5.4689	4.6764	4.6237
C11	2.7696	2.4461	3.4106	2.9908	2.4747	2.2217	2.1909	1.5460	1.1014	1.1004		2.2251	2.2002	1.5611	4.3041	4.6152	4.1100	3.8455
H12	3.8292	3.3680	2.7804	2.4032	2.2063	4.2457	3.4951	3.2593	2.9440	2.3953	2.2251		1.7647	1.1004	5.4735	5.0681	4.6847	4.6283
H13	2.8958	2.9816	2.4157	3.0542	2.1873	3.9684	3.9408	3.2142	2.3241	2.9486	2.2002	1.7647		1.1015	5.1435	4.7262	4.8905	4.4284
C14	2.7655	2.4445	2.2214	2.1905	1.5456	3.4086	2.9974	2.4755	2.2004	2.2246	1.5611	1.1004	1.1015		4.6141	4.3028	4.1112	3.8449
H15	2.5154	2.1872	3.9712	3.7562	3.5380	2.8560	3.0573	2.8741	4.7341	5.0660	4.3041	5.4735	5.1435	4.6141		1.7781	1.7803	1.1017
H16	2.5152	2.1872	2.8546	3.0610	2.8744	3.9719	3.7547	3.5380	5.1534	5.4689	4.6152	5.0681	4.7262	4.3028	1.7781		1.7803	1.1017
H17	3.0829	2.1768	3.3720	2.5399	2.8444	3.3739	2.5379	2.8441	4.8947	4.6764	4.1100	4.6847	4.8905	4.1112	1.7803	1.7803		1.1034
C18	2.1577	1.5276	2.9830	2.7284	2.5844	2.9842	2.7263	2.5843	4.4361	4.6237	3.8455	4.6283	4.4284	3.8449	1.1017	1.1017	1.1034

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	108.015	H1	C2	C8	108.034
H1	C2	C18	108.862	C2	C5	H3	113.035
C2	C5	H4	108.573	C2	C5	C14	104.766
C2	C8	H6	113.012	C2	C8	H7	108.562
C2	C8	C11	104.831	C2	C18	H15	111.545
C2	C18	H16	111.545	C2	C18	H17	110.623
H3	C5	H4	107.050	H3	C5	C14	113.042
H4	C5	C14	110.334	C5	C2	C8	101.949
C5	C2	C18	114.775	C5	C14	C11	105.613
C5	C14	H12	111.892	C5	C14	H13	110.313
H6	C8	H7	107.030	H6	C8	C11	113.035
H7	C8	C11	110.330	C8	C2	C18	114.758
C8	C11	H9	110.380	C8	C11	H10	111.829
C8	C11	C14	105.635	H9	C11	H10	106.524
H9	C11	C14	110.279	H10	C11	C14	112.256
C11	C14	H12	112.294	C11	C14	H13	110.252
H12	C14	H13	106.534	H15	C18	H16	107.599
H15	C18	H17	107.671	H16	C18	H17	107.675

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.130
2	C	-0.258
3	H	0.120
4	H	0.120
5	C	-0.210
6	H	0.120
7	H	0.120
8	C	-0.210
9	H	0.126
10	H	0.124
11	C	-0.244
12	H	0.124
13	H	0.126
14	C	-0.245
15	H	0.118
16	H	0.118
17	H	0.112
18	C	-0.292

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

	x	y	z	Total
	-0.000	-0.001	-0.089	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.191	-0.000	-0.257
y	-0.000	-40.752	-0.001
z	-0.257	-0.001	-39.725

Traceless
	x	y	z
x	-0.952	-0.000	-0.257
y	-0.000	-0.294	-0.001
z	-0.257	-0.001	1.246

Polar
3z²-r²	2.492
x²-y²	-0.439
xy	-0.000
xz	-0.257
yz	-0.001

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

	x	y	z
x	11.351	0.000	0.032
y	0.000	10.215	0.000
z	0.032	0.000	9.157

<r²> (average value of r²) Å²

<r²>	180.630
(<r²>)^1/2	13.440

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G**

States and conformations

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