CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.079882
Energy at 298.15K	-41.093548
Nuclear repulsion energy	140.001026

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	2991	194.64
2	A	3057	2979	60.94
3	A	3054	2976	33.77
4	A	3047	2969	21.78
5	A	3042	2964	10.86
6	A	3029	2952	57.23
7	A	3011	2934	58.11
8	A	2992	2916	42.43
9	A	2981	2905	112.48
10	A	2972	2896	30.97
11	A	2969	2893	24.97
12	A	2952	2877	13.69
13	A	1538	1499	2.35
14	A	1523	1484	11.56
15	A	1518	1480	3.76
16	A	1517	1478	4.41
17	A	1516	1477	2.31
18	A	1509	1471	0.38
19	A	1428	1391	5.39
20	A	1382	1347	1.41
21	A	1350	1315	1.56
22	A	1335	1301	0.26
23	A	1330	1296	0.21
24	A	1316	1283	0.98
25	A	1308	1275	0.00
26	A	1262	1229	0.20
27	A	1245	1214	0.56
28	A	1212	1182	0.50
29	A	1205	1174	0.45
30	A	1159	1129	2.02
31	A	1104	1076	0.13
32	A	1049	1022	0.51
33	A	1021	995	1.01
34	A	1000	975	3.76
35	A	988	963	1.19
36	A	934	910	0.02
37	A	912	888	1.16
38	A	883	860	2.76
39	A	841	819	1.09
40	A	816	795	0.19
41	A	758	739	1.03
42	A	631	615	0.34
43	A	526	512	0.64
44	A	423	412	0.20
45	A	299	292	0.08
46	A	219	214	0.00
47	A	166	162	0.01
48	A	22	21	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36709.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35773.2 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 B3LYP/CEP-121G

A	B	C
0.20284	0.09502	0.07151

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.714	-0.003	-1.482
C2	0.761	-0.001	-0.378
H3	0.173	-2.149	-0.379
H4	0.170	-1.372	1.213
C5	-0.065	-1.214	0.148
H6	0.171	2.147	-0.389
H7	0.175	1.379	1.208
C8	-0.064	1.215	0.144
H9	-1.969	1.173	-0.963
H10	-2.187	1.197	0.786
C11	-1.561	0.789	-0.018
H12	-2.193	-1.203	0.774
H13	-1.959	-1.168	-0.974
C14	-1.560	-0.789	-0.023
H15	2.772	0.887	-0.327
H16	2.772	-0.889	-0.324
H17	2.332	0.002	1.150
C18	2.246	-0.000	0.053

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1044	2.4729	3.0717	2.1749	2.4718	3.0714	2.1753	2.9742	3.8726	2.8181	3.8698	2.9597	2.8138	2.5232	2.5230	3.0902	2.1691
C2	1.1044		2.2271	2.1825	1.5591	2.2270	2.1824	1.5593	3.0280	3.3881	2.4781	3.3905	3.0189	2.4765	2.1999	2.1999	2.1927	1.5470
H3	2.4729	2.2271		1.7715	1.0989	4.2957	3.8685	3.4126	3.9954	4.2569	3.4300	2.7962	2.4211	2.2313	3.9975	2.8895	3.4099	3.0171
H4	3.0717	2.1825	1.7715		1.1022	3.8667	2.7517	2.8094	3.9740	3.5130	3.0303	2.4096	3.0595	2.2049	3.7748	3.0605	2.5624	2.7455
C5	2.1749	1.5591	1.0989	1.1022		3.4119	2.8119	2.4294	3.2497	3.2751	2.5056	2.2183	2.2024	1.5640	3.5625	2.8943	2.8685	2.6120
H6	2.4718	2.2270	4.2957	3.8667	3.4119		1.7713	1.0989	2.4199	2.8005	2.2316	4.2615	3.9833	3.4277	2.8911	3.9984	3.4120	3.0184
H7	3.0714	2.1824	3.8685	2.7517	2.8119	1.7713		1.1022	3.0578	2.4060	2.2052	3.5303	3.9751	3.0372	3.0567	3.7731	2.5603	2.7433
C8	2.1753	1.5593	3.4126	2.8094	2.4294	1.0989	1.1022		2.2036	2.2179	1.5645	3.2825	3.2435	2.5064	2.8940	3.5624	2.8683	2.6119
H9	2.9742	3.0280	3.9954	3.9740	3.2497	2.4199	3.0578	2.2036		1.7633	1.0991	2.9519	2.3411	2.2141	4.7923	5.2095	4.9334	4.4915
H10	3.8726	3.3881	4.2569	3.5130	3.2751	2.8005	2.4060	2.2179	1.7633		1.0981	2.4002	2.9568	2.2342	5.0922	5.4935	4.6888	4.6500
C11	2.8181	2.4781	3.4300	3.0303	2.5056	2.2316	2.2052	1.5645	1.0991	1.0981		2.2347	2.2138	1.5778	4.3453	4.6565	4.1399	3.8883
H12	3.8698	3.3905	2.7962	2.4096	2.2183	4.2615	3.5303	3.2825	2.9519	2.4002	2.2347		1.7635	1.0981	5.4986	5.0947	4.6978	4.6551
H13	2.9597	3.0189	2.4211	3.0595	2.2024	3.9833	3.9751	3.2435	2.3411	2.9568	2.2138	1.7635		1.0991	5.1993	4.7843	4.9292	4.4837
C14	2.8138	2.4765	2.2313	2.2049	1.5640	3.4277	3.0372	2.5064	2.2141	2.2342	1.5778	1.0981	1.0991		4.6555	4.3440	4.1413	3.8877
H15	2.5232	2.1999	3.9975	3.7748	3.5625	2.8911	3.0567	2.8940	4.7923	5.0922	4.3453	5.4986	5.1993	4.6555		1.7761	1.7775	1.0995
H16	2.5230	2.1999	2.8895	3.0605	2.8943	3.9984	3.7731	3.5624	5.2095	5.4935	4.6565	5.0947	4.7843	4.3440	1.7761		1.7775	1.0995
H17	3.0902	2.1927	3.4099	2.5624	2.8685	3.4120	2.5603	2.8683	4.9334	4.6888	4.1399	4.6978	4.9292	4.1413	1.7775	1.7775		1.1007
C18	2.1691	1.5470	3.0171	2.7455	2.6120	3.0184	2.7433	2.6119	4.4915	4.6500	3.8883	4.6551	4.4837	3.8877	1.0995	1.0995	1.1007

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	108.270	H1	C2	C8	108.289
H1	C2	C18	108.638	C2	C5	H3	112.689
C2	C5	H4	108.977	C2	C5	C14	104.923
C2	C8	H6	112.669	C2	C8	H7	108.962
C2	C8	C11	104.991	C2	C18	H15	111.332
C2	C18	H16	111.332	C2	C18	H17	110.690
H3	C5	H4	107.189	H3	C5	C14	112.673
H4	C5	C14	110.375	C5	C2	C8	102.346
C5	C2	C18	114.475	C5	C14	C11	105.783
C5	C14	H12	111.676	C5	C14	H13	110.363
H6	C8	H7	107.172	H6	C8	C11	112.666
H7	C8	C11	110.366	C8	C2	C18	114.458
C8	C11	H9	110.427	C8	C11	H10	111.614
C8	C11	C14	105.807	H9	C11	H10	106.748
H9	C11	C14	110.330	H10	C11	C14	111.973
C11	C14	H12	112.010	C11	C14	H13	110.306
H12	C14	H13	106.758	H15	C18	H16	107.751
H15	C18	H17	107.786	H16	C18	H17	107.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	H	0.116
2	C	0.061
3	H	0.130
4	H	0.119
5	C	-0.296
6	H	0.130
7	H	0.119
8	C	-0.296
9	H	0.129
10	H	0.126
11	C	-0.252
12	H	0.126
13	H	0.129
14	C	-0.252
15	H	0.143
16	H	0.143
17	H	0.136
18	C	-0.511

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

	x	y	z	Total
	-0.015	-0.000	-0.092	0.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.274	-0.001	-0.236
y	-0.001	-40.879	-0.001
z	-0.236	-0.001	-39.689

Traceless
	x	y	z
x	-0.990	-0.001	-0.236
y	-0.001	-0.397	-0.001
z	-0.236	-0.001	1.387

Polar
3z²-r²	2.774
x²-y²	-0.396
xy	-0.001
xz	-0.236
yz	-0.001

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

	x	y	z
x	11.021	0.000	0.011
y	0.000	10.079	0.007
z	0.011	0.007	9.187

<r²> (average value of r²) Å²

<r²>	153.916
(<r²>)^1/2	12.406

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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