CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.556339
Energy at 298.15K	-235.570110
HF Energy	-235.297690
Nuclear repulsion energy	252.704031

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2988	102.14
2	A'	3139	2980	26.25
3	A'	3124	2965	7.36
4	A'	3098	2941	45.16
5	A'	3071	2915	73.15
6	A'	3066	2910	9.74
7	A'	3038	2883	11.43
8	A'	1571	1491	0.76
9	A'	1552	1473	9.13
10	A'	1545	1467	0.94
11	A'	1457	1383	2.24
12	A'	1427	1355	0.71
13	A'	1362	1293	0.19
14	A'	1353	1284	1.92
15	A'	1278	1213	0.60
16	A'	1244	1181	0.30
17	A'	1127	1070	0.03
18	A'	1072	1018	0.29
19	A'	1041	988	0.65
20	A'	952	903	0.04
21	A'	909	863	0.88
22	A'	869	825	0.87
23	A'	774	735	0.63
24	A'	537	510	0.49
25	A'	437	415	0.16
26	A'	182	173	0.01
27	A"	3143	2984	33.31
28	A"	3130	2971	8.98
29	A"	3117	2959	45.19
30	A"	3086	2929	19.80
31	A"	3062	2907	21.79
32	A"	1548	1469	2.11
33	A"	1545	1466	0.99
34	A"	1533	1455	0.02
35	A"	1388	1317	1.98
36	A"	1371	1301	0.03
37	A"	1328	1261	0.04
38	A"	1292	1226	0.23
39	A"	1231	1168	0.44
40	A"	1187	1127	0.75
41	A"	1017	965	2.15
42	A"	998	948	0.62
43	A"	936	889	0.20
44	A"	835	792	0.23
45	A"	635	602	0.36
46	A"	306	291	0.04
47	A"	243	231	0.00
48	A"	33	32	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37668.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35754.6 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 B2PLYP/6-31G*

A	B	C
0.20835	0.09752	0.07355

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.238	2.215	0.000
C2	0.457	0.705	0.000
C3	-0.167	-0.033	1.195
C4	-0.167	-0.033	-1.195
C5	-0.167	-1.520	-0.779
C6	-0.167	-1.520	0.779
H7	0.684	2.682	-0.884
H8	0.684	2.682	0.884
H9	-0.832	2.450	0.000
H10	1.538	0.505	0.000
H11	0.366	0.148	2.134
H12	0.366	0.148	-2.134
H13	-1.195	0.324	1.332
H14	-1.195	0.324	-1.332
H15	0.729	-2.020	-1.158
H16	0.729	-2.020	1.158
H17	-1.025	-2.057	-1.192
H18	-1.025	-2.057	1.192

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5261	2.5779	2.5779	3.8370	3.8370	1.0949	1.0949	1.0956	2.1485	2.9740	2.9740	2.7216	2.7216	4.4187	4.4187	4.6119	4.6119
C2	1.5261		1.5363	1.5363	2.4383	2.4383	2.1778	2.1778	2.1695	1.0995	2.2072	2.2072	2.1561	2.1561	2.9739	2.9739	3.3534	3.3534
C3	2.5779	1.5363		2.3890	2.4708	1.5439	3.5238	2.8621	2.8348	2.1497	1.0947	3.3754	1.0975	2.7508	3.2076	2.1804	3.2448	2.1985
C4	2.5779	1.5363	2.3890		1.5439	2.4708	2.8621	3.5238	2.8348	2.1497	3.3754	1.0947	2.7508	1.0975	2.1804	3.2076	2.1985	3.2448
C5	3.8370	2.4383	2.4708	1.5439		1.5575	4.2885	4.5985	4.1002	2.7586	3.3980	2.2136	2.9851	2.1824	1.0943	2.1923	1.0936	2.2156
C6	3.8370	2.4383	1.5439	2.4708	1.5575		4.5985	4.2885	4.1002	2.7586	2.2136	3.3980	2.1824	2.9851	2.1923	1.0943	2.2156	1.0936
H7	1.0949	2.1778	3.5238	2.8621	4.2885	4.5985		1.7688	1.7703	2.5007	3.9540	2.8436	3.7424	3.0488	4.7108	5.1273	5.0472	5.4490
H8	1.0949	2.1778	2.8621	3.5238	4.5985	4.2885	1.7688		1.7703	2.5007	2.8436	3.9540	3.0488	3.7424	5.1273	4.7108	5.4490	5.0472
H9	1.0956	2.1695	2.8348	2.8348	4.1002	4.1002	1.7703	1.7703		3.0663	3.3600	3.3600	2.5353	2.5353	4.8751	4.8751	4.6662	4.6662
H10	2.1485	1.0995	2.1497	2.1497	2.7586	2.7586	2.5007	2.5007	3.0663		2.4604	2.4604	3.0459	3.0459	2.8933	2.8933	3.8145	3.8145
H11	2.9740	2.2072	1.0947	3.3754	3.3980	2.2136	3.9540	2.8436	3.3600	2.4604		4.2674	1.7642	3.8049	3.9586	2.4049	4.2255	2.7715
H12	2.9740	2.2072	3.3754	1.0947	2.2136	3.3980	2.8436	3.9540	3.3600	2.4604	4.2674		3.8049	1.7642	2.4049	3.9586	2.7715	4.2255
H13	2.7216	2.1561	1.0975	2.7508	2.9851	2.1824	3.7424	3.0488	2.5353	3.0459	1.7642	3.8049		2.6632	3.9243	3.0381	3.4735	2.3908
H14	2.7216	2.1561	2.7508	1.0975	2.1824	2.9851	3.0488	3.7424	2.5353	3.0459	3.8049	1.7642	2.6632		3.0381	3.9243	2.3908	3.4735
H15	4.4187	2.9739	3.2076	2.1804	1.0943	2.1923	4.7108	5.1273	4.8751	2.8933	3.9586	2.4049	3.9243	3.0381		2.3168	1.7550	2.9331
H16	4.4187	2.9739	2.1804	3.2076	2.1923	1.0943	5.1273	4.7108	4.8751	2.8933	2.4049	3.9586	3.0381	3.9243	2.3168		2.9331	1.7550
H17	4.6119	3.3534	3.2448	2.1985	1.0936	2.2156	5.0472	5.4490	4.6662	3.8145	4.2255	2.7715	3.4735	2.3908	1.7550	2.9331		2.3840
H18	4.6119	3.3534	2.1985	3.2448	2.2156	1.0936	5.4490	5.0472	4.6662	3.8145	2.7715	4.2255	2.3908	3.4735	2.9331	1.7550	2.3840

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	150.047	H1	C2	C8	27.926
H1	C2	C18	138.751	C2	C5	H3	36.467
C2	C5	H4	37.556	C2	C5	C14	55.296
C2	C8	H6	23.041	C2	C8	H7	66.039
C2	C8	C11	50.026	C2	C18	H15	55.987
C2	C18	H16	62.247	C2	C18	H17	69.179
H3	C5	H4	68.623	H3	C5	C14	72.178
H4	C5	C14	28.146	C5	C2	C8	169.987
C5	C2	C18	41.321	C5	C14	C11	62.402
C5	C14	H12	67.269	C5	C14	H13	75.326
H6	C8	H7	88.588	H6	C8	C11	27.784
H7	C8	C11	116.062	C8	C2	C18	130.503
C8	C11	H9	31.792	C8	C11	H10	55.696
C8	C11	C14	66.705	H9	C11	H10	61.294
H9	C11	C14	40.857	H10	C11	C14	53.055
C11	C14	H12	92.651	C11	C14	H13	24.392
H12	C14	H13	117.043	H15	C18	H16	52.161
H15	C18	H17	36.743	H16	C18	H17	88.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.458
2	C	-0.110
3	C	-0.286
4	C	-0.286
5	C	-0.297
6	C	-0.297
7	H	0.149
8	H	0.149
9	H	0.145
10	H	0.134
11	H	0.145
12	H	0.145
13	H	0.139
14	H	0.139
15	H	0.147
16	H	0.147
17	H	0.148
18	H	0.148

Electric dipole moments

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	8.201	0.213	0.000
y	0.213	9.680	0.000
z	0.000	0.000	8.886

<r²> (average value of r²) Å²

<r²>	179.259
(<r²>)^1/2	13.389

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

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

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