CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-196.351664
Energy at 298.15K	-196.364828
Nuclear repulsion energy	185.149359

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	2928	79.00
2	A₁	3178	2868	3.63
3	A₁	3173	2864	124.71
4	A₁	3158	2850	8.34
5	A₁	1641	1481	3.47
6	A₁	1625	1467	0.33
7	A₁	1618	1460	0.10
8	A₁	1553	1402	2.13
9	A₁	1496	1350	0.06
10	A₁	1259	1136	0.79
11	A₁	1111	1003	0.34
12	A₁	939	848	0.61
13	A₁	423	382	0.00
14	A₁	192	174	0.00
15	A₂	3240	2925	0.00
16	A₂	3194	2883	0.00
17	A₂	1628	1469	0.00
18	A₂	1446	1305	0.00
19	A₂	1377	1243	0.00
20	A₂	1070	966	0.00
21	A₂	821	741	0.00
22	A₂	269	243	0.00
23	A₂	113	102	0.00
24	B₁	3244	2928	201.01
25	B₁	3212	2899	37.39
26	B₁	3179	2869	0.16
27	B₁	1627	1468	10.11
28	B₁	1439	1299	0.77
29	B₁	1316	1188	0.01
30	B₁	933	843	0.71
31	B₁	781	705	2.35
32	B₁	259	234	0.00
33	B₁	122	110	0.00
34	B₂	3243	2927	44.40
35	B₂	3175	2866	51.43
36	B₂	3164	2856	3.85
37	B₂	1635	1475	0.72
38	B₂	1617	1460	0.56
39	B₂	1554	1402	1.97
40	B₂	1544	1394	0.00
41	B₂	1407	1270	4.76
42	B₂	1149	1037	0.87
43	B₂	1118	1010	0.56
44	B₂	987	891	1.74
45	B₂	426	384	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37447.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33799.7 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**

A	B	C
0.57430	0.06467	0.06138

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

Geometric Data calculated at HF/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.317
C2	0.000	1.278	-0.523
C3	0.000	-1.278	-0.523
C4	0.000	2.551	0.324
C5	0.000	-2.551	0.324
H6	0.871	0.000	0.971
H7	-0.871	0.000	0.971
H8	0.871	1.280	-1.176
H9	-0.871	1.280	-1.176
H10	-0.871	-1.280	-1.176
H11	0.871	-1.280	-1.176
H12	0.000	3.439	-0.301
H13	0.000	-3.439	-0.301
H14	-0.877	2.596	0.963
H15	0.877	2.596	0.963
H16	0.877	-2.596	0.963
H17	-0.877	-2.596	0.963

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5293	1.5293	2.5507	2.5507	1.0895	1.0895	2.1503	2.1503	2.1503	2.1503	3.4940	3.4940	2.8153	2.8153	2.8153	2.8153
C2	1.5293		2.5569	1.5279	3.9215	2.1504	2.1504	1.0885	1.0885	2.7803	2.7803	2.1720	4.7228	2.1710	2.1710	4.2412	4.2412
C3	1.5293	2.5569		3.9215	1.5279	2.1504	2.1504	2.7803	2.7803	1.0885	1.0885	4.7228	2.1720	4.2412	4.2412	2.1710	2.1710
C4	2.5507	1.5279	3.9215		5.1013	2.7720	2.7720	2.1497	2.1497	4.2047	4.2047	1.0858	6.0222	1.0866	1.0866	5.2598	5.2598
C5	2.5507	3.9215	1.5279	5.1013		2.7720	2.7720	4.2047	4.2047	2.1497	2.1497	6.0222	1.0858	5.2598	5.2598	1.0866	1.0866
H6	1.0895	2.1504	2.1504	2.7720	2.7720		1.7422	2.4994	3.0465	3.0465	2.4994	3.7687	3.7687	3.1296	2.5959	2.5959	3.1296
H7	1.0895	2.1504	2.1504	2.7720	2.7720	1.7422		3.0465	2.4994	2.4994	3.0465	3.7687	3.7687	2.5959	3.1296	3.1296	2.5959
H8	2.1503	1.0885	2.7803	2.1497	4.2047	2.4994	3.0465		1.7413	3.0960	2.5599	2.4872	4.8778	3.0599	2.5116	4.4270	4.7595
H9	2.1503	1.0885	2.7803	2.1497	4.2047	3.0465	2.4994	1.7413		2.5599	3.0960	2.4872	4.8778	2.5116	3.0599	4.7595	4.4270
H10	2.1503	2.7803	1.0885	4.2047	2.1497	3.0465	2.4994	3.0960	2.5599		1.7413	4.8778	2.4872	4.4270	4.7595	3.0599	2.5116
H11	2.1503	2.7803	1.0885	4.2047	2.1497	2.4994	3.0465	2.5599	3.0960	1.7413		4.8778	2.4872	4.7595	4.4270	2.5116	3.0599
H12	3.4940	2.1720	4.7228	1.0858	6.0222	3.7687	3.7687	2.4872	2.4872	4.8778	4.8778		6.8782	1.7545	1.7545	6.2280	6.2280
H13	3.4940	4.7228	2.1720	6.0222	1.0858	3.7687	3.7687	4.8778	4.8778	2.4872	2.4872	6.8782		6.2280	6.2280	1.7545	1.7545
H14	2.8153	2.1710	4.2412	1.0866	5.2598	3.1296	2.5959	3.0599	2.5116	4.4270	4.7595	1.7545	6.2280		1.7542	5.4800	5.1917
H15	2.8153	2.1710	4.2412	1.0866	5.2598	2.5959	3.1296	2.5116	3.0599	4.7595	4.4270	1.7545	6.2280	1.7542		5.1917	5.4800
H16	2.8153	4.2412	2.1710	5.2598	1.0866	2.5959	3.1296	4.4270	4.7595	3.0599	2.5116	6.2280	1.7545	5.4800	5.1917		1.7542
H17	2.8153	4.2412	2.1710	5.2598	1.0866	3.1296	2.5959	4.7595	4.4270	2.5116	3.0599	6.2280	1.7545	5.1917	5.4800	1.7542

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.086	C1	C2	H8	109.297
C1	C2	H9	109.297	C1	C3	C5	113.086
C1	C3	H10	109.297	C1	C3	H11	109.297
C2	C1	C3	113.433	C2	C1	H6	109.245
C2	C1	H7	109.245	C2	C4	H12	111.277
C2	C4	H14	111.144	C2	C4	H15	111.144
C3	C1	H6	109.245	C3	C1	H7	109.245
C3	C5	H13	111.277	C3	C5	H16	111.144
C3	C5	H17	111.144	C4	C2	H8	109.344
C4	C2	H9	109.344	C5	C3	H10	109.344
C5	C3	H11	109.344	H6	C1	H7	106.171
H8	C2	H9	106.242	H10	C3	H11	106.242
H12	C4	H14	107.727	H12	C4	H15	107.727
H13	C5	H16	107.727	H13	C5	H17	107.727
H14	C4	H15	107.647	H16	C5	H17	107.647

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.203	-0.006
2	C	-0.214	0.142
3	C	-0.214	0.142
4	C	-0.332	-0.193
5	C	-0.332	-0.193
6	H	0.104	-0.003
7	H	0.104	-0.003
8	H	0.107	-0.033
9	H	0.107	-0.033
10	H	0.107	-0.033
11	H	0.107	-0.033
12	H	0.111	0.046
13	H	0.111	0.046
14	H	0.109	0.038
15	H	0.109	0.038
16	H	0.109	0.038
17	H	0.109	0.038

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	-0.060	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.670	0.000	0.000
y	0.000	-36.110	0.000
z	0.000	0.000	-35.527

Traceless
	x	y	z
x	1.148	0.000	0.000
y	0.000	-1.012	0.000
z	0.000	0.000	-0.137

Polar
3z²-r²	-0.274
x²-y²	1.440
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	7.292	0.000	0.000
y	0.000	9.030	0.000
z	0.000	0.000	7.426

<r²> (average value of r²) Å²

<r²>	201.050
(<r²>)^1/2	14.179

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/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: HF/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)