CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.715429
Energy at 298.15K
HF Energy	-235.715429
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3001	125.40
2	A	3054	2994	42.31
3	A	3049	2989	35.40
4	A	3042	2982	16.31
5	A	3037	2978	6.18
6	A	3030	2970	54.58
7	A	3010	2951	58.45
8	A	2997	2938	22.41
9	A	2982	2923	92.60
10	A	2975	2916	13.61
11	A	2972	2913	28.15
12	A	2946	2888	12.85
13	A	1519	1489	0.73
14	A	1504	1474	8.21
15	A	1498	1469	1.72
16	A	1495	1466	0.69
17	A	1494	1465	0.54
18	A	1485	1456	0.01
19	A	1410	1382	1.53
20	A	1379	1352	0.80
21	A	1340	1313	2.42
22	A	1324	1298	0.19
23	A	1317	1291	0.66
24	A	1312	1286	2.37
25	A	1285	1259	0.06
26	A	1251	1226	0.11
27	A	1237	1212	0.66
28	A	1202	1178	0.32
29	A	1191	1167	0.30
30	A	1144	1122	0.91
31	A	1090	1069	0.11
32	A	1036	1016	0.41
33	A	1009	989	0.61
34	A	984	965	2.28
35	A	971	952	0.34
36	A	922	904	0.04
37	A	906	888	0.18
38	A	877	860	1.00
39	A	841	825	0.82
40	A	807	791	0.24
41	A	750	735	0.67
42	A	617	605	0.40
43	A	522	512	0.59
44	A	426	417	0.20
45	A	298	293	0.05
46	A	229	225	0.00
47	A	176	172	0.01
48	A	28i	27i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36483.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35768.1 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 B97D3/6-31G*

A	B	C
0.20663	0.09683	0.07303

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.696	-0.002	-1.468
C2	0.761	-0.000	-0.364
H3	0.197	-2.144	-0.337
H4	0.166	-1.329	1.237
C5	-0.055	-1.198	0.164
H6	0.196	2.143	-0.344
H7	0.169	1.334	1.233
C8	-0.054	1.198	0.161
H9	-1.917	1.164	-0.987
H10	-2.179	1.196	0.758
C11	-1.533	0.782	-0.029
H12	-2.183	-1.201	0.748
H13	-1.909	-1.160	-0.994
C14	-1.533	-0.782	-0.032
H15	2.758	0.889	-0.336
H16	2.758	-0.890	-0.334
H17	2.329	0.001	1.145
C18	2.234	-0.000	0.047

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1059	2.4733	3.0599	2.1582	2.4725	3.0597	2.1585	2.9018	3.8289	2.7672	3.8266	2.8906	2.7639	2.5147	2.5145	3.0810	2.1586
C2	1.1059		2.2166	2.1642	1.5418	2.2164	2.1642	1.5419	2.9854	3.3666	2.4468	3.3684	2.9784	2.4455	2.1863	2.1863	2.1763	1.5295
H3	2.4733	2.2166		1.7732	1.1000	4.2868	3.8164	3.3887	3.9790	4.2433	3.4132	2.7810	2.4166	2.2229	3.9693	2.8510	3.3678	2.9820
H4	3.0599	2.1642	1.7732		1.1036	3.8151	2.6631	2.7557	3.9366	3.4793	2.9908	2.4027	3.0522	2.1899	3.7569	3.0629	2.5411	2.7314
C5	2.1582	1.5418	1.1000	1.1036		3.3882	2.7575	2.3960	3.2199	3.2555	2.4783	2.2073	2.1872	1.5479	3.5375	2.8727	2.8427	2.5857
H6	2.4725	2.2164	4.2868	3.8151	3.3882		1.7730	1.1000	2.4158	2.7842	2.2232	4.2468	3.9701	3.4117	2.8520	3.9698	3.3693	2.9829
H7	3.0597	2.1642	3.8164	2.6631	2.7575	1.7730		1.1036	3.0511	2.3998	2.1902	3.4923	3.9373	2.9960	3.0599	3.7557	2.5396	2.7297
C8	2.1585	1.5419	3.3887	2.7557	2.3960	1.1000	1.1036		2.1882	2.2070	1.5483	3.2610	3.2152	2.4788	2.8724	3.5375	2.8425	2.5856
H9	2.9018	2.9854	3.9790	3.9366	3.2199	2.4158	3.0511	2.1882		1.7644	1.1001	2.9449	2.3233	2.2008	4.7277	5.1473	4.8910	4.4331
H10	3.8289	3.3666	4.2433	3.4793	3.2555	2.7842	2.3998	2.2070	1.7644		1.0991	2.3976	2.9486	2.2262	5.0660	5.4697	4.6798	4.6273
C11	2.7672	2.4468	3.4132	2.9908	2.4783	2.2232	2.1902	1.5483	1.1001	1.0991		2.2266	2.2006	1.5636	4.3034	4.6152	4.1114	3.8483
H12	3.8266	3.3684	2.7810	2.4027	2.2073	4.2468	3.4923	3.2610	2.9449	2.3976	2.2266		1.7645	1.0991	5.4734	5.0677	4.6864	4.6309
H13	2.8906	2.9784	2.4166	3.0522	2.1872	3.9701	3.9373	3.2152	2.3233	2.9486	2.2006	1.7645		1.1002	5.1394	4.7214	4.8875	4.4269
C14	2.7639	2.4455	2.2229	2.1899	1.5479	3.4117	2.9960	2.4788	2.2008	2.2262	1.5636	1.0991	1.1002		4.6143	4.3024	4.1123	3.8478
H15	2.5147	2.1863	3.9693	3.7569	3.5375	2.8520	3.0599	2.8724	4.7277	5.0660	4.3034	5.4734	5.1394	4.6143		1.7789	1.7792	1.1007
H16	2.5145	2.1863	2.8510	3.0629	2.8727	3.9698	3.7557	3.5375	5.1473	5.4697	4.6152	5.0677	4.7214	4.3024	1.7789		1.7793	1.1007
H17	3.0810	2.1763	3.3678	2.5411	2.8427	3.3693	2.5396	2.8425	4.8910	4.6798	4.1114	4.6864	4.8875	4.1123	1.7792	1.7793		1.1019
C18	2.1586	1.5295	2.9820	2.7314	2.5857	2.9829	2.7297	2.5856	4.4331	4.6273	3.8483	4.6309	4.4269	3.8478	1.1007	1.1007	1.1019

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	107.945	H1	C2	C8	107.961
H1	C2	C18	108.828	C2	C5	H3	113.149
C2	C5	H4	108.565	C2	C5	C14	104.715
C2	C8	H6	113.132	C2	C8	H7	108.554
C2	C8	C11	104.769	C2	C18	H15	111.490
C2	C18	H16	111.491	C2	C18	H17	110.489
H3	C5	H4	107.045	H3	C5	C14	113.148
H4	C5	C14	110.167	C5	C2	C8	102.004
C5	C2	C18	114.830	C5	C14	C11	105.595
C5	C14	H12	111.992	C5	C14	H13	110.142
H6	C8	H7	107.029	H6	C8	C11	113.143
H7	C8	C11	110.161	C8	C2	C18	114.815
C8	C11	H9	110.202	C8	C11	H10	111.936
C8	C11	C14	105.611	H9	C11	H10	106.551
H9	C11	C14	110.246	H10	C11	C14	112.348
C11	C14	H12	112.382	C11	C14	H13	110.222
H12	C14	H13	106.558	H15	C18	H16	107.750
H15	C18	H17	107.724	H16	C18	H17	107.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.125
2	C	-0.084
3	H	0.135
4	H	0.132
5	C	-0.272
6	H	0.135
7	H	0.132
8	C	-0.272
9	H	0.139
10	H	0.139
11	C	-0.281
12	H	0.139
13	H	0.139
14	C	-0.281
15	H	0.145
16	H	0.145
17	H	0.141
18	C	-0.456

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	-0.072	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.305	-0.000	-0.187
y	-0.000	-39.838	-0.000
z	-0.187	-0.000	-38.832

Traceless
	x	y	z
x	-0.970	-0.000	-0.187
y	-0.000	-0.270	-0.000
z	-0.187	-0.000	1.240

Polar
3z²-r²	2.480
x²-y²	-0.467
xy	-0.000
xz	-0.187
yz	-0.000

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

	x	y	z
x	10.156	0.000	-0.014
y	0.000	9.217	0.000
z	-0.014	0.000	8.403

<r²> (average value of r²) Å²

<r²>	180.167
(<r²>)^1/2	13.423

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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