CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-235.912404
Energy at 298.15K	-235.926032
HF Energy	-235.912404
Nuclear repulsion energy	252.155807

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2992	119.03
2	A'	3097	2980	37.37
3	A'	3086	2970	6.93
4	A'	3058	2944	58.88
5	A'	3030	2916	101.17
6	A'	3026	2912	14.95
7	A'	2998	2886	11.43
8	A'	1536	1478	0.99
9	A'	1519	1462	9.59
10	A'	1510	1453	2.01
11	A'	1421	1368	2.49
12	A'	1387	1335	1.30
13	A'	1330	1281	0.01
14	A'	1321	1271	2.31
15	A'	1247	1200	0.63
16	A'	1215	1170	0.38
17	A'	1100	1058	0.08
18	A'	1046	1007	0.27
19	A'	1015	977	0.75
20	A'	927	892	0.01
21	A'	889	856	1.17
22	A'	849	817	0.82
23	A'	754	725	0.54
24	A'	520	501	0.36
25	A'	418	403	0.07
26	A'	174	167	0.01
27	A"	3101	2984	42.33
28	A"	3090	2974	15.44
29	A"	3078	2962	56.02
30	A"	3045	2931	25.80
31	A"	3022	2909	29.41
32	A"	1515	1458	2.93
33	A"	1509	1452	1.27
34	A"	1497	1441	0.01
35	A"	1350	1299	1.33
36	A"	1338	1287	0.00
37	A"	1299	1250	0.03
38	A"	1265	1217	0.33
39	A"	1203	1158	0.47
40	A"	1158	1115	0.75
41	A"	994	957	2.24
42	A"	972	936	0.68
43	A"	915	881	0.54
44	A"	813	782	0.18
45	A"	617	594	0.25
46	A"	296	285	0.01
47	A"	233	224	0.00
48	A"	26	25	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36956.9 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 35571.0 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 TPSSh/6-31+G**

A	B	C
0.20754	0.09701	0.07321

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.244	2.222	0.000
C2	0.459	0.706	0.000
C3	-0.169	-0.033	1.197
C4	-0.169	-0.033	-1.197
C5	-0.169	-1.523	-0.780
C6	-0.169	-1.523	0.780
H7	0.691	2.688	-0.885
H8	0.691	2.688	0.885
H9	-0.827	2.461	0.000
H10	1.541	0.504	0.000
H11	0.365	0.146	2.137
H12	0.365	0.146	-2.137
H13	-1.199	0.324	1.334
H14	-1.199	0.324	-1.334
H15	0.729	-2.024	-1.160
H16	0.729	-2.024	1.160
H17	-1.028	-2.061	-1.193
H18	-1.028	-2.061	1.193

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5307	2.5862	2.5862	3.8479	3.8479	1.0961	1.0961	1.0971	2.1530	2.9821	2.9821	2.7316	2.7316	4.4283	4.4283	4.6243	4.6243
C2	1.5307		1.5405	1.5405	2.4443	2.4443	2.1829	2.1829	2.1753	1.1010	2.2115	2.2115	2.1617	2.1617	2.9790	2.9790	3.3606	3.3606
C3	2.5862	1.5405		2.3936	2.4758	1.5472	3.5328	2.8710	2.8438	2.1549	1.0958	3.3811	1.0990	2.7553	3.2130	2.1842	3.2500	2.2023
C4	2.5862	1.5405	2.3936		1.5472	2.4758	2.8710	3.5328	2.8438	2.1549	3.3811	1.0958	2.7553	1.0990	2.1842	3.2130	2.2023	3.2500
C5	3.8479	2.4443	2.4758	1.5472		1.5607	4.2997	4.6099	4.1131	2.7642	3.4032	2.2161	2.9905	2.1864	1.0957	2.1958	1.0948	2.2188
C6	3.8479	2.4443	1.5472	2.4758	1.5607		4.6099	4.2997	4.1131	2.7642	2.2161	3.4032	2.1864	2.9905	2.1958	1.0957	2.2188	1.0948
H7	1.0961	2.1829	3.5328	2.8710	4.2997	4.6099		1.7706	1.7722	2.5055	3.9631	2.8527	3.7531	3.0599	4.7204	5.1371	5.0602	5.4618
H8	1.0961	2.1829	2.8710	3.5328	4.6099	4.2997	1.7706		1.7722	2.5055	2.8527	3.9631	3.0599	3.7531	5.1371	4.7204	5.4618	5.0602
H9	1.0971	2.1753	2.8438	2.8438	4.1131	4.1131	1.7722	1.7722		3.0722	3.3687	3.3687	2.5462	2.5462	4.8870	4.8870	4.6809	4.6809
H10	2.1530	1.1010	2.1549	2.1549	2.7642	2.7642	2.5055	2.5055	3.0722		2.4656	2.4656	3.0525	3.0525	2.8974	2.8974	3.8213	3.8213
H11	2.9821	2.2115	1.0958	3.3811	3.4032	2.2161	3.9631	2.8527	3.3687	2.4656		4.2742	1.7671	3.8108	3.9638	2.4074	4.2309	2.7750
H12	2.9821	2.2115	3.3811	1.0958	2.2161	3.4032	2.8527	3.9631	3.3687	2.4656	4.2742		3.8108	1.7671	2.4074	3.9638	2.7750	4.2309
H13	2.7316	2.1617	1.0990	2.7553	2.9905	2.1864	3.7531	3.0599	2.5462	3.0525	1.7671	3.8108		2.6671	3.9304	3.0431	3.4787	2.3951
H14	2.7316	2.1617	2.7553	1.0990	2.1864	2.9905	3.0599	3.7531	2.5462	3.0525	3.8108	1.7671	2.6671		3.0431	3.9304	2.3951	3.4787
H15	4.4283	2.9790	3.2130	2.1842	1.0957	2.1958	4.7204	5.1371	4.8870	2.8974	3.9638	2.4074	3.9304	3.0431		2.3200	1.7581	2.9372
H16	4.4283	2.9790	2.1842	3.2130	2.1958	1.0957	5.1371	4.7204	4.8870	2.8974	2.4074	3.9638	3.0431	3.9304	2.3200		2.9372	1.7581
H17	4.6243	3.3606	3.2500	2.2023	1.0948	2.2188	5.0602	5.4618	4.6809	3.8213	4.2309	2.7750	3.4787	2.3951	1.7581	2.9372		2.3864
H18	4.6243	3.3606	2.2023	3.2500	2.2188	1.0948	5.4618	5.0602	4.6809	3.8213	2.7750	4.2309	2.3951	3.4787	2.9372	1.7581	2.3864

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	150.126	H1	C2	C8	27.887
H1	C2	C18	138.859	C2	C5	H3	36.486
C2	C5	H4	37.567	C2	C5	C14	55.316
C2	C8	H6	23.012	C2	C8	H7	66.074
C2	C8	C11	49.958	C2	C18	H15	55.975
C2	C18	H16	62.205	C2	C18	H17	69.203
H3	C5	H4	68.609	H3	C5	C14	72.151
H4	C5	C14	28.131	C5	C2	C8	170.060
C5	C2	C18	41.285	C5	C14	C11	62.398
C5	C14	H12	67.219	C5	C14	H13	75.344
H6	C8	H7	88.602	H6	C8	C11	27.728
H7	C8	C11	116.028	C8	C2	C18	130.595
C8	C11	H9	31.740	C8	C11	H10	55.640
C8	C11	C14	66.773	H9	C11	H10	61.255
H9	C11	C14	40.966	H10	C11	C14	53.097
C11	C14	H12	92.656	C11	C14	H13	24.392
H12	C14	H13	117.048	H15	C18	H16	52.159
H15	C18	H17	36.759	H16	C18	H17	88.918

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.629
2	C	0.284
3	C	-0.413
4	C	-0.413
5	C	-0.305
6	C	-0.305
7	H	0.149
8	H	0.149
9	H	0.145
10	H	0.144
11	H	0.146
12	H	0.146
13	H	0.149
14	H	0.149
15	H	0.152
16	H	0.152
17	H	0.149
18	H	0.149

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

	x	y	z	Total
	0.094	-0.031	0.000	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.047	0.242	0.000
y	0.242	11.304	0.000
z	0.000	0.000	10.228

<r²> (average value of r²) Å²

<r²>	180.201
(<r²>)^1/2	13.424

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

using model chemistry: TPSSh/6-31+G**

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: TPSSh/6-31+G**

States and conformations

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