CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-197.789553
Energy at 298.15K	-197.802385
Nuclear repulsion energy	184.356182

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2991	48.36
2	A₁	3029	2923	33.34
3	A₁	3019	2913	71.56
4	A₁	3001	2896	4.73
5	A₁	1516	1463	3.22
6	A₁	1497	1445	0.35
7	A₁	1485	1433	0.00
8	A₁	1413	1364	1.52
9	A₁	1371	1323	0.23
10	A₁	1162	1122	0.91
11	A₁	1047	1010	0.32
12	A₁	873	842	0.93
13	A₁	396	383	0.00
14	A₁	175	169	0.03
15	A₂	3094	2986	0.00
16	A₂	3041	2935	0.00
17	A₂	1500	1447	0.00
18	A₂	1334	1287	0.00
19	A₂	1269	1225	0.00
20	A₂	993	959	0.00
21	A₂	766	739	0.00
22	A₂	249	240	0.00
23	A₂	115	111	0.00
24	B₁	3095	2987	115.91
25	B₁	3058	2951	46.92
26	B₁	3023	2918	0.20
27	B₁	1499	1447	9.85
28	B₁	1328	1282	0.50
29	B₁	1212	1170	0.08
30	B₁	867	837	1.13
31	B₁	734	708	3.79
32	B₁	241	233	0.00
33	B₁	117	113	0.01
34	B₂	3099	2991	30.13
35	B₂	3028	2922	42.02
36	B₂	3011	2906	0.04
37	B₂	1507	1455	0.77
38	B₂	1487	1435	0.69
39	B₂	1412	1363	0.01
40	B₂	1400	1351	2.03
41	B₂	1294	1249	7.36
42	B₂	1077	1040	0.61
43	B₂	1039	1003	0.86
44	B₂	928	895	1.90
45	B₂	392	378	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35146.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33916.6 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 B3LYP/6-31G(2df,p)

A	B	C
0.56831	0.06428	0.06101

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

Geometric Data calculated at B3LYP/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	1.282	-0.524
C3	0.000	-1.282	-0.524
C4	0.000	2.558	0.324
C5	0.000	-2.558	0.324
H6	0.877	0.000	0.978
H7	-0.877	0.000	0.978
H8	0.877	1.282	-1.185
H9	-0.877	1.282	-1.185
H10	-0.877	-1.282	-1.185
H11	0.877	-1.282	-1.185
H12	0.000	3.456	-0.302
H13	0.000	-3.456	-0.302
H14	-0.884	2.602	0.971
H15	0.884	2.602	0.971
H16	0.884	-2.602	0.971
H17	-0.884	-2.602	0.971

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5325	1.5325	2.5576	2.5576	1.0993	1.0993	2.1592	2.1592	2.1592	2.1592	3.5103	3.5103	2.8253	2.8253	2.8253	2.8253
C2	1.5325		2.5645	1.5314	3.9324	2.1608	2.1608	1.0982	1.0982	2.7891	2.7891	2.1845	4.7430	2.1810	2.1810	4.2550	4.2550
C3	1.5325	2.5645		3.9324	1.5314	2.1608	2.1608	2.7891	2.7891	1.0982	1.0982	4.7430	2.1845	4.2550	4.2550	2.1810	2.1810
C4	2.5576	1.5314	3.9324		5.1153	2.7818	2.7818	2.1620	2.1620	4.2172	4.2172	1.0947	6.0457	1.0958	1.0958	5.2749	5.2749
C5	2.5576	3.9324	1.5314	5.1153		2.7818	2.7818	4.2172	4.2172	2.1620	2.1620	6.0457	1.0947	5.2749	5.2749	1.0958	1.0958
H6	1.0993	2.1608	2.1608	2.7818	2.7818		1.7544	2.5140	3.0655	3.0655	2.5140	3.7880	3.7880	3.1421	2.6024	2.6024	3.1421
H7	1.0993	2.1608	2.1608	2.7818	2.7818	1.7544		3.0655	2.5140	2.5140	3.0655	3.7880	3.7880	2.6024	3.1421	3.1421	2.6024
H8	2.1592	1.0982	2.7891	2.1620	4.2172	2.5140	3.0655		1.7538	3.1056	2.5630	2.5049	4.8977	3.0806	2.5280	4.4420	4.7781
H9	2.1592	1.0982	2.7891	2.1620	4.2172	3.0655	2.5140	1.7538		2.5630	3.1056	2.5049	4.8977	2.5280	3.0806	4.7781	4.4420
H10	2.1592	2.7891	1.0982	4.2172	2.1620	3.0655	2.5140	3.1056	2.5630		1.7538	4.8977	2.5049	4.4420	4.7781	3.0806	2.5280
H11	2.1592	2.7891	1.0982	4.2172	2.1620	2.5140	3.0655	2.5630	3.1056	1.7538		4.8977	2.5049	4.7781	4.4420	2.5280	3.0806
H12	3.5103	2.1845	4.7430	1.0947	6.0457	3.7880	3.7880	2.5049	2.5049	4.8977	4.8977		6.9111	1.7688	1.7688	6.2529	6.2529
H13	3.5103	4.7430	2.1845	6.0457	1.0947	3.7880	3.7880	4.8977	4.8977	2.5049	2.5049	6.9111		6.2529	6.2529	1.7688	1.7688
H14	2.8253	2.1810	4.2550	1.0958	5.2749	3.1421	2.6024	3.0806	2.5280	4.4420	4.7781	1.7688	6.2529		1.7671	5.4966	5.2048
H15	2.8253	2.1810	4.2550	1.0958	5.2749	2.6024	3.1421	2.5280	3.0806	4.7781	4.4420	1.7688	6.2529	1.7671		5.2048	5.4966
H16	2.8253	4.2550	2.1810	5.2749	1.0958	2.6024	3.1421	4.4420	4.7781	3.0806	2.5280	6.2529	1.7688	5.4966	5.2048		1.7671
H17	2.8253	4.2550	2.1810	5.2749	1.0958	3.1421	2.6024	4.7781	4.4420	2.5280	3.0806	6.2529	1.7688	5.2048	5.4966	1.7671

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.180	C1	C2	H8	109.214
C1	C2	H9	109.214	C1	C3	C5	113.180
C1	C3	H10	109.214	C1	C3	H11	109.214
C2	C1	C3	113.589	C2	C1	H6	109.273
C2	C1	H7	109.273	C2	C4	H12	111.495
C2	C4	H14	111.142	C2	C4	H15	111.142
C3	C1	H6	109.273	C3	C1	H7	109.273
C3	C5	H13	111.495	C3	C5	H16	111.142
C3	C5	H17	111.142	C4	C2	H8	109.501
C4	C2	H9	109.501	C5	C3	H10	109.501
C5	C3	H11	109.501	H6	C1	H7	105.870
H8	C2	H9	105.977	H10	C3	H11	105.977
H12	C4	H14	107.700	H12	C4	H15	107.700
H13	C5	H16	107.700	H13	C5	H17	107.700
H14	C4	H15	107.473	H16	C5	H17	107.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.161
3	C	-0.161
4	C	-0.379
5	C	-0.379
6	H	0.089
7	H	0.089
8	H	0.093
9	H	0.093
10	H	0.093
11	H	0.093
12	H	0.109
13	H	0.109
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112

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	-0.061	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.110	0.000	0.000
y	0.000	-35.579	0.000
z	0.000	0.000	-34.944

Traceless
	x	y	z
x	1.151	0.000	0.000
y	0.000	-1.052	0.000
z	0.000	0.000	-0.099

Polar
3z²-r²	-0.198
x²-y²	1.469
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	7.530	0.000	0.000
y	0.000	9.912	0.000
z	0.000	0.000	7.810

<r²> (average value of r²) Å²

<r²>	201.919
(<r²>)^1/2	14.210

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/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: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)