CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.953980
Energy at 298.15K	-235.967727
HF Energy	-235.953980
Nuclear repulsion energy	252.619985

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2988	102.45
2	A'	3080	2974	34.85
3	A'	3073	2966	7.63
4	A'	3051	2946	49.10
5	A'	3024	2919	79.81
6	A'	3018	2913	10.61
7	A'	2987	2884	9.13
8	A'	1527	1474	1.65
9	A'	1506	1454	10.73
10	A'	1501	1449	1.86
11	A'	1417	1368	3.47
12	A'	1392	1344	1.95
13	A'	1334	1288	0.20
14	A'	1325	1280	0.99
15	A'	1250	1207	0.49
16	A'	1219	1176	0.33
17	A'	1101	1063	0.10
18	A'	1047	1011	0.46
19	A'	1019	983	0.54
20	A'	934	901	0.00
21	A'	887	857	1.30
22	A'	852	822	0.85
23	A'	761	734	0.60
24	A'	533	515	0.45
25	A'	432	417	0.16
26	A'	178	172	0.01
27	A"	3083	2977	37.69
28	A"	3077	2971	13.17
29	A"	3065	2959	51.89
30	A"	3039	2934	15.71
31	A"	3014	2910	22.10
32	A"	1502	1450	5.24
33	A"	1501	1449	1.37
34	A"	1491	1439	0.00
35	A"	1354	1307	0.68
36	A"	1340	1293	0.35
37	A"	1308	1263	0.00
38	A"	1268	1224	0.33
39	A"	1209	1167	0.38
40	A"	1157	1117	1.35
41	A"	996	961	2.77
42	A"	986	952	0.27
43	A"	915	884	0.56
44	A"	819	790	0.11
45	A"	634	612	0.19
46	A"	308	297	0.03
47	A"	235	227	0.00
48	A"	39	38	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36940.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 35662.0 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 B3LYP/TZVP

A	B	C
0.20807	0.09741	0.07339

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.216	2.220	0.000
C2	0.451	0.712	0.000
C3	-0.159	-0.036	1.197
C4	-0.159	-0.036	-1.197
C5	-0.159	-1.522	-0.779
C6	-0.159	-1.522	0.779
H7	0.656	2.692	-0.882
H8	0.656	2.692	0.882
H9	-0.854	2.446	0.000
H10	1.533	0.527	0.000
H11	0.380	0.142	2.130
H12	0.380	0.142	-2.130
H13	-1.186	0.316	1.346
H14	-1.186	0.316	-1.346
H15	0.734	-2.023	-1.157
H16	0.734	-2.023	1.157
H17	-1.016	-2.059	-1.191
H18	-1.016	-2.059	1.191

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5262	2.5810	2.5810	3.8406	3.8406	1.0930	1.0930	1.0938	2.1445	2.9799	2.9799	2.7205	2.7205	4.4284	4.4284	4.6085	4.6085
C2	1.5262		1.5375	1.5375	2.4432	2.4432	2.1773	2.1773	2.1702	1.0974	2.2061	2.2061	2.1556	2.1556	2.9832	2.9832	3.3530	3.3530
C3	2.5810	1.5375		2.3942	2.4727	1.5441	3.5252	2.8641	2.8414	2.1475	1.0922	3.3754	1.0954	2.7648	3.2081	2.1794	3.2445	2.1966
C4	2.5810	1.5375	2.3942		1.5441	2.4727	2.8641	3.5252	2.8414	2.1475	3.3754	1.0922	2.7648	1.0954	2.1794	3.2081	2.1966	3.2445
C5	3.8406	2.4432	2.4727	1.5441		1.5579	4.2933	4.6022	4.1029	2.7691	3.3949	2.2108	2.9912	2.1804	1.0920	2.1906	1.0912	2.2138
C6	3.8406	2.4432	1.5441	2.4727	1.5579		4.6022	4.2933	4.1029	2.7691	2.2108	3.3949	2.1804	2.9912	2.1906	1.0920	2.2138	1.0912
H7	1.0930	2.1773	3.5252	2.8641	4.2933	4.6022		1.7642	1.7663	2.4964	3.9559	2.8518	3.7418	3.0418	4.7235	5.1376	5.0453	5.4458
H8	1.0930	2.1773	2.8641	3.5252	4.6022	4.2933	1.7642		1.7663	2.4964	2.8518	3.9559	3.0418	3.7418	5.1376	4.7235	5.4458	5.0453
H9	1.0938	2.1702	2.8414	2.8414	4.1029	4.1029	1.7663	1.7663		3.0623	3.3712	3.3712	2.5410	2.5410	4.8819	4.8819	4.6617	4.6617
H10	2.1445	1.0974	2.1475	2.1475	2.7691	2.7691	2.4964	2.4964	3.0623		2.4525	2.4525	3.0406	3.0406	2.9121	2.9121	3.8205	3.8205
H11	2.9799	2.2061	1.0922	3.3754	3.3949	2.2108	3.9559	2.8518	3.3712	2.4525		4.2605	1.7596	3.8163	3.9528	2.4005	4.2215	2.7702
H12	2.9799	2.2061	3.3754	1.0922	2.2108	3.3949	2.8518	3.9559	3.3712	2.4525	4.2605		3.8163	1.7596	2.4005	3.9528	2.7702	4.2215
H13	2.7205	2.1556	1.0954	2.7648	2.9912	2.1804	3.7418	3.0418	2.5410	3.0406	1.7596	3.8163		2.6916	3.9274	3.0321	3.4787	2.3856
H14	2.7205	2.1556	2.7648	1.0954	2.1804	2.9912	3.0418	3.7418	2.5410	3.0406	3.8163	1.7596	2.6916		3.0321	3.9274	2.3856	3.4787
H15	4.4284	2.9832	3.2081	2.1794	1.0920	2.1906	4.7235	5.1376	4.8819	2.9121	3.9528	2.4005	3.9274	3.0321		2.3149	1.7506	2.9288
H16	4.4284	2.9832	2.1794	3.2081	2.1906	1.0920	5.1376	4.7235	4.8819	2.9121	2.4005	3.9528	3.0321	3.9274	2.3149		2.9288	1.7506
H17	4.6085	3.3530	3.2445	2.1966	1.0912	2.2138	5.0453	5.4458	4.6617	3.8205	4.2215	2.7702	3.4787	2.3856	1.7506	2.9288		2.3816
H18	4.6085	3.3530	2.1966	3.2445	2.2138	1.0912	5.4458	5.0453	4.6617	3.8205	2.7702	4.2215	2.3856	3.4787	2.9288	1.7506	2.3816

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	149.888	H1	C2	C8	27.867
H1	C2	C18	138.510	C2	C5	H3	36.445
C2	C5	H4	37.455	C2	C5	C14	55.224
C2	C8	H6	23.044	C2	C8	H7	66.100
C2	C8	C11	49.856	C2	C18	H15	56.218
C2	C18	H16	62.572	C2	C18	H17	69.198
H3	C5	H4	68.761	H3	C5	C14	72.602
H4	C5	C14	28.122	C5	C2	C8	169.801
C5	C2	C18	41.289	C5	C14	C11	62.078
C5	C14	H12	67.288	C5	C14	H13	74.931
H6	C8	H7	88.623	H6	C8	C11	27.717
H7	C8	C11	115.956	C8	C2	C18	130.443
C8	C11	H9	31.596	C8	C11	H10	55.537
C8	C11	C14	66.453	H9	C11	H10	61.058
H9	C11	C14	40.821	H10	C11	C14	52.739
C11	C14	H12	92.097	C11	C14	H13	24.377
H12	C14	H13	116.474	H15	C18	H16	52.209
H15	C18	H17	36.700	H16	C18	H17	88.908

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.342
2	C	-0.081
3	C	-0.253
4	C	-0.253
5	C	-0.238
6	C	-0.238
7	H	0.117
8	H	0.117
9	H	0.105
10	H	0.117
11	H	0.124
12	H	0.124
13	H	0.112
14	H	0.112
15	H	0.119
16	H	0.119
17	H	0.119
18	H	0.119

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

	x	y	z	Total
	0.094	-0.021	0.000	0.096
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.726	0.068	0.000
y	0.068	-41.481	0.000
z	0.000	0.000	-40.921

Traceless
	x	y	z
x	1.475	0.068	0.000
y	0.068	-1.158	0.000
z	0.000	0.000	-0.317

Polar
3z²-r²	-0.634
x²-y²	1.755
xy	0.068
xz	0.000
yz	0.000

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

	x	y	z
x	9.247	0.226	0.000
y	0.226	11.381	0.000
z	0.000	0.000	10.311

<r²> (average value of r²) Å²

<r²>	179.895
(<r²>)^1/2	13.412

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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