CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-197.701998
Energy at 298.15K	-197.693792
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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*

A	B	C
0.56940	0.06453	0.06126

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.280	-0.522
C3	0.000	-1.280	-0.522
C4	0.000	2.552	0.323
C5	0.000	-2.552	0.323
H6	0.878	0.000	0.978
H7	-0.878	0.000	0.978
H8	0.878	1.279	-1.184
H9	-0.878	1.279	-1.184
H10	-0.878	-1.279	-1.184
H11	0.878	-1.279	-1.184
H12	0.000	3.451	-0.304
H13	0.000	-3.451	-0.304
H14	-0.884	2.598	0.970
H15	0.884	2.598	0.970
H16	0.884	-2.598	0.970
H17	-0.884	-2.598	0.970

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5292	1.5292	2.5519	2.5519	1.1005	1.1005	2.1571	2.1571	2.1571	2.1571	3.5061	3.5061	2.8213	2.8213	2.8213	2.8213
C2	1.5292		2.5596	1.5272	3.9238	2.1587	2.1587	1.0994	1.0994	2.7850	2.7850	2.1822	4.7359	2.1785	2.1785	4.2478	4.2478
C3	1.5292	2.5596		3.9238	1.5272	2.1587	2.1587	2.7850	2.7850	1.0994	1.0994	4.7359	2.1822	4.2478	4.2478	2.1785	2.1785
C4	2.5519	1.5272	3.9238		5.1038	2.7772	2.7772	2.1592	2.1592	4.2092	4.2092	1.0960	6.0356	1.0970	1.0970	5.2649	5.2649
C5	2.5519	3.9238	1.5272	5.1038		2.7772	2.7772	4.2092	4.2092	2.1592	2.1592	6.0356	1.0960	5.2649	5.2649	1.0970	1.0970
H6	1.1005	2.1587	2.1587	2.7772	2.7772		1.7564	2.5122	3.0651	3.0651	2.5122	3.7848	3.7848	3.1392	2.5977	2.5977	3.1392
H7	1.1005	2.1587	2.1587	2.7772	2.7772	1.7564		3.0651	2.5122	2.5122	3.0651	3.7848	3.7848	2.5977	3.1392	3.1392	2.5977
H8	2.1571	1.0994	2.7850	2.1592	4.2092	2.5122	3.0651		1.7555	3.1024	2.5580	2.5027	4.8907	3.0798	2.5259	4.4350	4.7723
H9	2.1571	1.0994	2.7850	2.1592	4.2092	3.0651	2.5122	1.7555		2.5580	3.1024	2.5027	4.8907	2.5259	3.0798	4.7723	4.4350
H10	2.1571	2.7850	1.0994	4.2092	2.1592	3.0651	2.5122	3.1024	2.5580		1.7555	4.8907	2.5027	4.4350	4.7723	3.0798	2.5259
H11	2.1571	2.7850	1.0994	4.2092	2.1592	2.5122	3.0651	2.5580	3.1024	1.7555		4.8907	2.5027	4.7723	4.4350	2.5259	3.0798
H12	3.5061	2.1822	4.7359	1.0960	6.0356	3.7848	3.7848	2.5027	2.5027	4.8907	4.8907		6.9021	1.7702	1.7702	6.2444	6.2444
H13	3.5061	4.7359	2.1822	6.0356	1.0960	3.7848	3.7848	4.8907	4.8907	2.5027	2.5027	6.9021		6.2444	6.2444	1.7702	1.7702
H14	2.8213	2.1785	4.2478	1.0970	5.2649	3.1392	2.5977	3.0798	2.5259	4.4350	4.7723	1.7702	6.2444		1.7688	5.4882	5.1953
H15	2.8213	2.1785	4.2478	1.0970	5.2649	2.5977	3.1392	2.5259	3.0798	4.7723	4.4350	1.7702	6.2444	1.7688		5.1953	5.4882
H16	2.8213	4.2478	2.1785	5.2649	1.0970	2.5977	3.1392	4.4350	4.7723	3.0798	2.5259	6.2444	1.7702	5.4882	5.1953		1.7688
H17	2.8213	4.2478	2.1785	5.2649	1.0970	3.1392	2.5977	4.7723	4.4350	2.5259	3.0798	6.2444	1.7702	5.1953	5.4882	1.7688

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.222	C1	C2	H8	109.204
C1	C2	H9	109.204	C1	C3	C5	113.222
C1	C3	H10	109.204	C1	C3	H11	109.204
C2	C1	C3	113.633	C2	C1	H6	109.261
C2	C1	H7	109.261	C2	C4	H12	111.530
C2	C4	H14	111.177	C2	C4	H15	111.177
C3	C1	H6	109.261	C3	C1	H7	109.261
C3	C5	H13	111.530	C3	C5	H16	111.177
C3	C5	H17	111.177	C4	C2	H8	109.500
C4	C2	H9	109.500	C5	C3	H10	109.500
C5	C3	H11	109.500	H6	C1	H7	105.875
H8	C2	H9	105.952	H10	C3	H11	105.952
H12	C4	H14	107.651	H12	C4	H15	107.651
H13	C5	H16	107.651	H13	C5	H17	107.651
H14	C4	H15	107.461	H16	C5	H17	107.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1					-0.052
2					0.108
3					0.108
4					-0.280
5					-0.280
6					0.020
7					0.018
8					-0.013
9					-0.013
10					-0.013
11					-0.013
12					0.074
13					0.074
14					0.066
15					0.066
16					0.066
17					0.066

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

	x	y	z	Total
	0.000	0.000	-0.054	0.054
CHELPG
AIM
ESP	0.007	0.000	-0.013	0.014

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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3PW91/6-31G*

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 C5H12 (Pentane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)