CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-196.360386
Energy at 298.15K	-196.373547
Nuclear repulsion energy	185.158773

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	2923	74.59
2	A₁	3162	2863	4.27
3	A₁	3157	2859	116.25
4	A₁	3142	2845	7.24
5	A₁	1632	1478	3.08
6	A₁	1615	1462	0.43
7	A₁	1607	1455	0.10
8	A₁	1540	1395	1.84
9	A₁	1488	1348	0.06
10	A₁	1253	1134	0.82
11	A₁	1104	1000	0.25
12	A₁	933	844	0.65
13	A₁	421	381	0.00
14	A₁	191	173	0.01
15	A₂	3224	2920	0.00
16	A₂	3176	2876	0.00
17	A₂	1617	1464	0.00
18	A₂	1438	1302	0.00
19	A₂	1372	1242	0.00
20	A₂	1062	962	0.00
21	A₂	816	739	0.00
22	A₂	270	244	0.00
23	A₂	114	103	0.00
24	B₁	3228	2923	189.30
25	B₁	3196	2894	32.32
26	B₁	3161	2862	0.12
27	B₁	1616	1463	9.37
28	B₁	1432	1297	0.65
29	B₁	1312	1188	0.01
30	B₁	927	839	0.71
31	B₁	777	704	2.58
32	B₁	260	235	0.00
33	B₁	122	110	0.00
34	B₂	3227	2922	41.74
35	B₂	3160	2861	47.81
36	B₂	3148	2851	4.04
37	B₂	1624	1471	0.53
38	B₂	1606	1455	0.52
39	B₂	1543	1397	1.74
40	B₂	1533	1388	0.00
41	B₂	1399	1267	6.63
42	B₂	1142	1034	0.58
43	B₂	1112	1007	0.34
44	B₂	981	889	1.56
45	B₂	422	383	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37244.7 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33725.1 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 HF/6-31G(2df,p)

A	B	C
0.57448	0.06468	0.06139

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.278	-0.522
C3	0.000	-1.278	-0.522
C4	0.000	2.551	0.323
C5	0.000	-2.551	0.323
H6	0.871	0.000	0.971
H7	-0.871	0.000	0.971
H8	0.871	1.279	-1.176
H9	-0.871	1.279	-1.176
H10	-0.871	-1.279	-1.176
H11	0.871	-1.279	-1.176
H12	0.000	3.439	-0.302
H13	0.000	-3.439	-0.302
H14	-0.877	2.595	0.963
H15	0.877	2.595	0.963
H16	0.877	-2.595	0.963
H17	-0.877	-2.595	0.963

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5289	1.5289	2.5506	2.5506	1.0897	1.0897	2.1499	2.1499	2.1499	2.1499	3.4940	3.4940	2.8149	2.8149	2.8149	2.8149
C2	1.5289		2.5565	1.5278	3.9212	2.1502	2.1502	1.0886	1.0886	2.7798	2.7798	2.1718	4.7222	2.1706	2.1706	4.2404	4.2404
C3	1.5289	2.5565		3.9212	1.5278	2.1502	2.1502	2.7798	2.7798	1.0886	1.0886	4.7222	2.1718	4.2404	4.2404	2.1706	2.1706
C4	2.5506	1.5278	3.9212		5.1012	2.7720	2.7720	2.1497	2.1497	4.2042	4.2042	1.0861	6.0220	1.0870	1.0870	5.2592	5.2592
C5	2.5506	3.9212	1.5278	5.1012		2.7720	2.7720	4.2042	4.2042	2.1497	2.1497	6.0220	1.0861	5.2592	5.2592	1.0870	1.0870
H6	1.0897	2.1502	2.1502	2.7720	2.7720		1.7423	2.4991	3.0463	3.0463	2.4991	3.7689	3.7689	3.1293	2.5952	2.5952	3.1293
H7	1.0897	2.1502	2.1502	2.7720	2.7720	1.7423		3.0463	2.4991	2.4991	3.0463	3.7689	3.7689	2.5952	3.1293	3.1293	2.5952
H8	2.1499	1.0886	2.7798	2.1497	4.2042	2.4991	3.0463		1.7416	3.0954	2.5590	2.4869	4.8770	3.0599	2.5113	4.4259	4.7587
H9	2.1499	1.0886	2.7798	2.1497	4.2042	3.0463	2.4991	1.7416		2.5590	3.0954	2.4869	4.8770	2.5113	3.0599	4.7587	4.4259
H10	2.1499	2.7798	1.0886	4.2042	2.1497	3.0463	2.4991	3.0954	2.5590		1.7416	4.8770	2.4869	4.4259	4.7587	3.0599	2.5113
H11	2.1499	2.7798	1.0886	4.2042	2.1497	2.4991	3.0463	2.5590	3.0954	1.7416		4.8770	2.4869	4.7587	4.4259	2.5113	3.0599
H12	3.4940	2.1718	4.7222	1.0861	6.0220	3.7689	3.7689	2.4869	2.4869	4.8770	4.8770		6.8776	1.7555	1.7555	6.2274	6.2274
H13	3.4940	4.7222	2.1718	6.0220	1.0861	3.7689	3.7689	4.8770	4.8770	2.4869	2.4869	6.8776		6.2274	6.2274	1.7555	1.7555
H14	2.8149	2.1706	4.2404	1.0870	5.2592	3.1293	2.5952	3.0599	2.5113	4.4259	4.7587	1.7555	6.2274		1.7549	5.4791	5.1904
H15	2.8149	2.1706	4.2404	1.0870	5.2592	2.5952	3.1293	2.5113	3.0599	4.7587	4.4259	1.7555	6.2274	1.7549		5.1904	5.4791
H16	2.8149	4.2404	2.1706	5.2592	1.0870	2.5952	3.1293	4.4259	4.7587	3.0599	2.5113	6.2274	1.7555	5.4791	5.1904		1.7549
H17	2.8149	4.2404	2.1706	5.2592	1.0870	3.1293	2.5952	4.7587	4.4259	2.5113	3.0599	6.2274	1.7555	5.1904	5.4791	1.7549

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.115	C1	C2	H8	109.282
C1	C2	H9	109.282	C1	C3	C5	113.115
C1	C3	H10	109.282	C1	C3	H11	109.282
C2	C1	C3	113.450	C2	C1	H6	109.244
C2	C1	H7	109.244	C2	C4	H12	111.255
C2	C4	H14	111.106	C2	C4	H15	111.106
C3	C1	H6	109.244	C3	C1	H7	109.244
C3	C5	H13	111.255	C3	C5	H16	111.106
C3	C5	H17	111.106	C4	C2	H8	109.343
C4	C2	H9	109.343	C5	C3	H10	109.343
C5	C3	H11	109.343	H6	C1	H7	106.156
H8	C2	H9	106.244	H10	C3	H11	106.244
H12	C4	H14	107.776	H12	C4	H15	107.776
H13	C5	H16	107.776	H13	C5	H17	107.776
H14	C4	H15	107.655	H16	C5	H17	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.220
3	C	-0.220
4	C	-0.408
5	C	-0.408
6	H	0.115
7	H	0.115
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.131
13	H	0.131
14	H	0.129
15	H	0.129
16	H	0.129
17	H	0.129

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	-0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.317	0.000	0.000
y	0.000	-36.034	0.000
z	0.000	0.000	-35.269

Traceless
	x	y	z
x	1.335	0.000	0.000
y	0.000	-1.241	0.000
z	0.000	0.000	-0.094

Polar
3z²-r²	-0.188
x²-y²	1.717
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	7.310	0.000	0.000
y	0.000	9.275	0.000
z	0.000	0.000	7.517

<r²> (average value of r²) Å²

<r²>	200.874
(<r²>)^1/2	14.173

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)