CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-232.890242
Energy at 298.15K	-232.903426
Nuclear repulsion energy	246.893818

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3116	6.47
2	A	3365	3114	3.55
3	A	3358	3107	13.48
4	A	3350	3099	0.93
5	A	3346	3095	1.28
6	A	3341	3091	1.19
7	A	3254	3010	6.95
8	A	3247	3004	6.85
9	A	3243	3000	4.64
10	A	3237	2995	3.51
11	A	3236	2994	7.32
12	A	3204	2964	5.03
13	A	1647	1524	2.73
14	A	1646	1523	0.31
15	A	1646	1523	1.35
16	A	1632	1510	0.03
17	A	1630	1508	0.54
18	A	1625	1503	0.00
19	A	1528	1414	0.43
20	A	1472	1362	0.40
21	A	1436	1329	4.39
22	A	1418	1312	0.23
23	A	1408	1302	4.73
24	A	1386	1282	1.77
25	A	1369	1267	0.81
26	A	1329	1230	0.01
27	A	1308	1210	1.02
28	A	1282	1186	0.08
29	A	1271	1176	0.33
30	A	1214	1123	1.96
31	A	1145	1059	0.57
32	A	1105	1023	0.66
33	A	1072	992	0.96
34	A	1048	970	1.79
35	A	1042	964	1.18
36	A	974	901	0.17
37	A	961	889	0.00
38	A	930	860	0.80
39	A	872	807	1.35
40	A	847	784	0.58
41	A	790	731	1.68
42	A	654	605	0.32
43	A	539	499	1.25
44	A	420	388	0.66
45	A	303	281	0.11
46	A	215	199	0.00
47	A	150	139	0.01
48	A	16	15	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39438.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 36488.8 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/STO-3G

A	B	C
0.19750	0.09318	0.06998

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.756	-0.002	-1.500
C2	0.782	-0.000	-0.386
H3	0.169	-2.164	-0.433
H4	0.187	-1.420	1.204
C5	-0.055	-1.236	0.134
H6	0.167	2.162	-0.440
H7	0.190	1.425	1.199
C8	-0.054	1.236	0.132
H9	-1.992	1.178	-0.959
H10	-2.181	1.201	0.822
C11	-1.566	0.795	-0.008
H12	-2.186	-1.206	0.813
H13	-1.985	-1.174	-0.967
C14	-1.566	-0.795	-0.012
H15	2.807	0.898	-0.297
H16	2.807	-0.899	-0.295
H17	2.341	0.001	1.191
C18	2.279	-0.000	0.084

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1147	2.4813	3.1060	2.2028	2.4804	3.1058	2.2030	3.0396	3.9329	2.8729	3.9311	3.0292	2.8699	2.5423	2.5423	3.1230	2.1970
C2	1.1147		2.2488	2.2129	1.5799	2.2487	2.2128	1.5800	3.0681	3.4179	2.5075	3.4198	3.0617	2.5064	2.2172	2.2172	2.2173	1.5688
H3	2.4813	2.2488		1.7977	1.1105	4.3254	3.9429	3.4535	4.0143	4.2916	3.4558	2.8307	2.4298	2.2490	4.0437	2.9289	3.4701	3.0660
H4	3.1060	2.2129	1.7977		1.1114	3.9414	2.8457	2.8747	4.0222	3.5530	3.0737	2.4137	3.0807	2.2222	3.8068	3.0631	2.5810	2.7656
C5	2.2028	1.5799	1.1105	1.1114		3.4529	2.8766	2.4718	3.2829	3.3063	2.5353	2.2364	2.2238	1.5806	3.5954	2.9131	2.8955	2.6408
H6	2.4804	2.2487	4.3254	3.9414	3.4529		1.7976	1.1105	2.4288	2.8338	2.2491	4.2948	4.0052	3.4540	2.9303	4.0444	3.4718	3.0671
H7	3.1058	2.2128	3.9429	2.8457	2.8766	1.7976		1.1114	3.0793	2.4112	2.2223	3.5657	4.0230	3.0788	3.0604	3.8057	2.5798	2.7640
C8	2.2030	1.5800	3.4535	2.8747	2.4718	1.1105	1.1114		2.2245	2.2362	1.5808	3.3118	3.2783	2.5358	2.9129	3.5954	2.8955	2.6408
H9	3.0396	3.0681	4.0143	4.0222	3.2829	2.4288	3.0793	2.2245		1.7914	1.1104	2.9768	2.3528	2.2304	4.8527	5.2713	4.9783	4.5515
H10	3.9329	3.4179	4.2916	3.5530	3.3063	2.8338	2.4112	2.2362	1.7914		1.1102	2.4068	2.9803	2.2492	5.1209	5.5260	4.6930	4.6774
C11	2.8729	2.5075	3.4558	3.0737	2.5353	2.2491	2.2223	1.5808	1.1104	1.1102		2.2496	2.2302	1.5902	4.3836	4.6982	4.1631	3.9271
H12	3.9311	3.4198	2.8307	2.4137	2.2364	4.2948	3.5657	3.3118	2.9768	2.4068	2.2496		1.7915	1.1102	5.5300	5.1230	4.6997	4.6813
H13	3.0292	3.0617	2.4298	3.0807	2.2238	4.0052	4.0230	3.2783	2.3528	2.9803	2.2302	1.7915		1.1105	5.2641	4.8471	4.9755	4.5461
C14	2.8699	2.5064	2.2490	2.2222	1.5806	3.4540	3.0788	2.5358	2.2304	2.2492	1.5902	1.1102	1.1105		4.6975	4.3828	4.1642	3.9268
H15	2.5423	2.2172	4.0437	3.8068	3.5954	2.9303	3.0604	2.9129	4.8527	5.1209	4.3836	5.5300	5.2641	4.6975		1.7969	1.7984	1.1091
H16	2.5423	2.2172	2.9289	3.0631	2.9131	4.0444	3.8057	3.5954	5.2713	5.5260	4.6982	5.1230	4.8471	4.3828	1.7969		1.7984	1.1091
H17	3.1230	2.2173	3.4701	2.5810	2.8955	3.4718	2.5798	2.8955	4.9783	4.6930	4.1631	4.6997	4.9755	4.1642	1.7984	1.7984		1.1089
C18	2.1970	1.5688	3.0660	2.7656	2.6408	3.0671	2.7640	2.6408	4.5515	4.6774	3.9271	4.6813	4.5461	3.9268	1.1091	1.1091	1.1089

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	108.432	H1	C2	C8	108.440
H1	C2	C18	108.734	C2	C5	H3	112.231
C2	C5	H4	109.378	C2	C5	C14	104.942
C2	C8	H6	112.216	C2	C8	H7	109.370
C2	C8	C11	104.990	C2	C18	H15	110.608
C2	C18	H16	110.608	C2	C18	H17	110.629
H3	C5	H4	108.009	H3	C5	C14	112.202
H4	C5	C14	110.049	C5	C2	C8	102.927
C5	C2	C18	114.006	C5	C14	C11	106.182
C5	C14	H12	111.229	C5	C14	H13	110.234
H6	C8	H7	107.998	H6	C8	C11	112.195
H7	C8	C11	110.043	C8	C2	C18	113.998
C8	C11	H9	110.271	C8	C11	H10	111.190
C8	C11	C14	106.201	H9	C11	H10	107.550
H9	C11	C14	110.091	H10	C11	C14	111.564
C11	C14	H12	111.590	C11	C14	H13	110.074
H12	C14	H13	107.557	H15	C18	H16	108.202
H15	C18	H17	108.354	H16	C18	H17	108.354

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.062
2	C	-0.046
3	H	0.065
4	H	0.063
5	C	-0.131
6	H	0.065
7	H	0.063
8	C	-0.131
9	H	0.065
10	H	0.066
11	C	-0.132
12	H	0.066
13	H	0.065
14	C	-0.132
15	H	0.070
16	H	0.070
17	H	0.068
18	C	-0.214

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

	x	y	z	Total
	0.020	-0.000	-0.025	0.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.544	0.000	-0.063
y	0.000	-37.312	0.000
z	-0.063	0.000	-36.520

Traceless
	x	y	z
x	-0.628	0.000	-0.063
y	0.000	-0.280	0.000
z	-0.063	0.000	0.908

Polar
3z²-r²	1.817
x²-y²	-0.232
xy	0.000
xz	-0.063
yz	0.000

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

	x	y	z
x	5.480	0.000	-0.032
y	0.000	4.968	-0.000
z	-0.032	-0.000	4.522

<r²> (average value of r²) Å²

<r²>	184.897
(<r²>)^1/2	13.598

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

using model chemistry: BLYP/STO-3G

States and conformations

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

using model chemistry: BLYP/STO-3G

States and conformations

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