CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-235.655473
Energy at 298.15K	-235.669035
Nuclear repulsion energy	249.224763

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3033	3010	141.12
2	A	3025	3002	42.15
3	A	3022	2999	24.91
4	A	3013	2991	20.57
5	A	3010	2987	8.19
6	A	3000	2977	49.63
7	A	2983	2960	52.62
8	A	2969	2946	20.14
9	A	2957	2935	89.98
10	A	2950	2928	10.96
11	A	2946	2924	26.14
12	A	2916	2894	12.99
13	A	1521	1510	1.13
14	A	1510	1499	8.46
15	A	1504	1492	2.73
16	A	1503	1491	0.89
17	A	1502	1491	0.88
18	A	1496	1485	0.02
19	A	1418	1408	1.88
20	A	1363	1353	1.40
21	A	1336	1326	2.24
22	A	1322	1311	0.31
23	A	1320	1310	1.28
24	A	1306	1296	0.46
25	A	1300	1290	0.01
26	A	1251	1241	0.11
27	A	1233	1224	0.48
28	A	1196	1187	0.37
29	A	1193	1184	0.26
30	A	1130	1121	2.25
31	A	1079	1070	0.17
32	A	1033	1025	1.10
33	A	996	988	0.36
34	A	985	977	2.32
35	A	976	968	0.49
36	A	923	916	0.22
37	A	893	887	0.43
38	A	861	854	1.51
39	A	827	821	0.96
40	A	805	799	0.27
41	A	753	748	0.92
42	A	627	622	0.48
43	A	523	519	0.75
44	A	422	419	0.27
45	A	300	298	0.08
46	A	226	225	0.00
47	A	168	167	0.02
48	A	23	23	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36324.2 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 36048.1 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 BLYP/6-31G

A	B	C
0.20216	0.09484	0.07137

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.726	-0.003	-1.480
C2	0.774	-0.001	-0.371
H3	0.187	-2.155	-0.374
H4	0.175	-1.372	1.224
C5	-0.055	-1.216	0.152
H6	0.185	2.153	-0.384
H7	0.180	1.379	1.219
C8	-0.055	1.216	0.148
H9	-1.957	1.174	-0.973
H10	-2.185	1.201	0.784
C11	-1.551	0.790	-0.020
H12	-2.190	-1.207	0.772
H13	-1.948	-1.169	-0.983
C14	-1.551	-0.790	-0.025
H15	2.787	0.891	-0.320
H16	2.787	-0.892	-0.317
H17	2.343	0.002	1.163
C18	2.257	-0.000	0.061

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1103	2.4796	3.0811	2.1787	2.4785	3.0809	2.1791	2.9740	3.8794	2.8192	3.8766	2.9595	2.8149	2.5283	2.5282	3.0987	2.1721
C2	1.1103		2.2331	2.1871	1.5610	2.2330	2.1871	1.5612	3.0333	3.3955	2.4808	3.3979	3.0243	2.4791	2.2026	2.2026	2.1945	1.5447
H3	2.4796	2.2331		1.7800	1.1039	4.3085	3.8765	3.4203	4.0052	4.2694	3.4380	2.8040	2.4288	2.2370	4.0056	2.8913	3.4153	3.0198
H4	3.0811	2.1871	1.7800		1.1077	3.8747	2.7509	2.8124	3.9821	3.5186	3.0336	2.4138	3.0692	2.2083	3.7852	3.0704	2.5668	2.7511
C5	2.1787	1.5610	1.1039	1.1077		3.4196	2.8149	2.4318	3.2548	3.2820	2.5079	2.2230	2.2073	1.5647	3.5693	2.8988	2.8730	2.6137
H6	2.4785	2.2330	4.3085	3.8747	3.4196		1.7798	1.1039	2.4277	2.8083	2.2374	4.2740	3.9932	3.4358	2.8929	4.0064	3.4174	3.0211
H7	3.0809	2.1871	3.8765	2.7509	2.8149	1.7798		1.1077	3.0675	2.4102	2.2086	3.5357	3.9831	3.0404	3.0666	3.7836	2.5648	2.7489
C8	2.1791	1.5612	3.4203	2.8124	2.4318	1.1039	1.1077		2.2085	2.2227	1.5652	3.2894	3.2486	2.5086	2.8986	3.5692	2.8729	2.6136
H9	2.9740	3.0333	4.0052	3.9821	3.2548	2.4277	3.0675	2.2085		1.7718	1.1044	2.9610	2.3436	2.2188	4.7975	5.2163	4.9423	4.4951
H10	3.8794	3.3955	4.2694	3.5186	3.2820	2.8083	2.4102	2.2227	1.7718		1.1032	2.4077	2.9659	2.2405	5.1022	5.5055	4.6985	4.6574
C11	2.8192	2.4808	3.4380	3.0336	2.5079	2.2374	2.2086	1.5652	1.1044	1.1032		2.2410	2.2185	1.5800	4.3500	4.6626	4.1455	3.8901
H12	3.8766	3.3979	2.8040	2.4138	2.2230	4.2740	3.5357	3.2894	2.9610	2.4077	2.2410		1.7720	1.1032	5.5106	5.1046	4.7075	4.6624
H13	2.9595	3.0243	2.4288	3.0692	2.2073	3.9932	3.9831	3.2486	2.3436	2.9659	2.2185	1.7720		1.1045	5.2061	4.7894	4.9381	4.4872
C14	2.8149	2.4791	2.2370	2.2083	1.5647	3.4358	3.0404	2.5086	2.2188	2.2405	1.5800	1.1032	1.1045		4.6615	4.3488	4.1468	3.8896
H15	2.5283	2.2026	4.0056	3.7852	3.5693	2.8929	3.0666	2.8986	4.7975	5.1022	4.3500	5.5106	5.2061	4.6615		1.7834	1.7856	1.1046
H16	2.5282	2.2026	2.8913	3.0704	2.8988	4.0064	3.7836	3.5692	5.2163	5.5055	4.6626	5.1046	4.7894	4.3488	1.7834		1.7856	1.1046
H17	3.0987	2.1945	3.4153	2.5668	2.8730	3.4174	2.5648	2.8729	4.9423	4.6985	4.1455	4.7075	4.9381	4.1468	1.7856	1.7856		1.1058
C18	2.1721	1.5447	3.0198	2.7511	2.6137	3.0211	2.7489	2.6136	4.4951	4.6574	3.8901	4.6624	4.4872	3.8896	1.1046	1.1046	1.1058

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	108.106	H1	C2	C8	108.124
H1	C2	C18	108.687	C2	C5	H3	112.722
C2	C5	H4	108.893	C2	C5	C14	104.959
C2	C8	H6	112.701	C2	C8	H7	108.878
C2	C8	C11	105.026	C2	C18	H15	111.399
C2	C18	H16	111.398	C2	C18	H17	110.687
H3	C5	H4	107.192	H3	C5	C14	112.775
H4	C5	C14	110.277	C5	C2	C8	102.315
C5	C2	C18	114.613	C5	C14	C11	105.781
C5	C14	H12	111.700	C5	C14	H13	110.383
H6	C8	H7	107.176	H6	C8	C11	112.769
H7	C8	C11	110.267	C8	C2	C18	114.596
C8	C11	H9	110.448	C8	C11	H10	111.637
C8	C11	C14	105.803	H9	C11	H10	106.758
H9	C11	C14	110.237	H10	C11	C14	112.013
C11	C14	H12	112.051	C11	C14	H13	110.211
H12	C14	H13	106.768	H15	C18	H16	107.657
H15	C18	H17	107.764	H16	C18	H17	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	H	0.096
2	C	-0.054
3	H	0.102
4	H	0.104
5	C	-0.212
6	H	0.102
7	H	0.105
8	C	-0.212
9	H	0.109
10	H	0.106
11	C	-0.219
12	H	0.106
13	H	0.110
14	C	-0.219
15	H	0.114
16	H	0.114
17	H	0.113
18	C	-0.367

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

	x	y	z	Total
	-0.011	0.000	-0.064	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.540	-0.001	-0.138
y	-0.001	-40.300	-0.000
z	-0.138	-0.000	-39.508

Traceless
	x	y	z
x	-0.636	-0.001	-0.138
y	-0.001	-0.276	-0.000
z	-0.138	-0.000	0.912

Polar
3z²-r²	1.824
x²-y²	-0.240
xy	-0.001
xz	-0.138
yz	-0.000

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>	183.786
(<r²>)^1/2	13.557

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

using model chemistry: BLYP/6-31G

States and conformations

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

using model chemistry: BLYP/6-31G

States and conformations

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