CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-197.539607
Energy at 298.15K	-197.531429
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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2987	55.26
2	A₁	3042	2921	32.47
3	A₁	3031	2911	79.89
4	A₁	3013	2893	6.23
5	A₁	1545	1484	3.92
6	A₁	1528	1467	0.42
7	A₁	1516	1456	0.00
8	A₁	1442	1385	1.94
9	A₁	1389	1334	0.15
10	A₁	1173	1126	1.03
11	A₁	1052	1010	0.43
12	A₁	881	846	1.05
13	A₁	398	382	0.00
14	A₁	177	170	0.02
15	A₂	3105	2982	0.00
16	A₂	3053	2931	0.00
17	A₂	1530	1469	0.00
18	A₂	1349	1295	0.00
19	A₂	1284	1233	0.00
20	A₂	1006	966	0.00
21	A₂	774	743	0.00
22	A₂	251	241	0.00
23	A₂	114	110	0.00
24	B₁	3107	2984	132.15
25	B₁	3070	2948	53.41
26	B₁	3035	2915	0.27
27	B₁	1529	1468	11.58
28	B₁	1343	1290	0.58
29	B₁	1224	1175	0.09
30	B₁	877	842	1.37
31	B₁	741	712	3.96
32	B₁	243	233	0.00
33	B₁	117	112	0.00
34	B₂	3110	2987	33.75
35	B₂	3041	2920	45.09
36	B₂	3023	2903	0.06
37	B₂	1537	1476	1.09
38	B₂	1518	1458	0.78
39	B₂	1439	1382	0.30
40	B₂	1425	1368	2.09
41	B₂	1309	1257	6.24
42	B₂	1083	1040	1.05
43	B₂	1049	1007	1.58
44	B₂	934	896	2.09
45	B₂	396	380	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35455.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34047.8 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*

A	B	C
0.56759	0.06414	0.06088

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.284	-0.524
C3	0.000	-1.284	-0.524
C4	0.000	2.560	0.324
C5	0.000	-2.560	0.324
H6	0.879	0.000	0.979
H7	-0.879	0.000	0.979
H8	0.878	1.283	-1.185
H9	-0.878	1.283	-1.185
H10	-0.878	-1.283	-1.185
H11	0.878	-1.283	-1.185
H12	0.000	3.459	-0.304
H13	0.000	-3.459	-0.304
H14	-0.885	2.606	0.971
H15	0.885	2.606	0.971
H16	0.885	-2.606	0.971
H17	-0.885	-2.606	0.971

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5341	1.5341	2.5603	2.5603	1.1004	1.1004	2.1615	2.1615	2.1615	2.1615	3.5138	3.5138	2.8287	2.8287	2.8287	2.8287
C2	1.5341		2.5677	1.5324	3.9365	2.1627	2.1627	1.0993	1.0993	2.7928	2.7928	2.1859	4.7476	2.1829	2.1829	4.2598	4.2598
C3	1.5341	2.5677		3.9365	1.5324	2.1627	2.1627	2.7928	2.7928	1.0993	1.0993	4.7476	2.1859	4.2598	4.2598	2.1829	2.1829
C4	2.5603	1.5324	3.9365		5.1207	2.7849	2.7849	2.1631	2.1631	4.2218	4.2218	1.0961	6.0517	1.0970	1.0970	5.2811	5.2811
C5	2.5603	3.9365	1.5324	5.1207		2.7849	2.7849	4.2218	4.2218	2.1631	2.1631	6.0517	1.0961	5.2811	5.2811	1.0970	1.0970
H6	1.1004	2.1627	2.1627	2.7849	2.7849		1.7574	2.5156	3.0684	3.0684	2.5156	3.7920	3.7920	3.1464	2.6058	2.6058	3.1464
H7	1.1004	2.1627	2.1627	2.7849	2.7849	1.7574		3.0684	2.5156	2.5156	3.0684	3.7920	3.7920	2.6058	3.1464	3.1464	2.6058
H8	2.1615	1.0993	2.7928	2.1631	4.2218	2.5156	3.0684		1.7565	3.1104	2.5670	2.5058	4.9026	3.0831	2.5293	4.4469	4.7836
H9	2.1615	1.0993	2.7928	2.1631	4.2218	3.0684	2.5156	1.7565		2.5670	3.1104	2.5058	4.9026	2.5293	3.0831	4.7836	4.4469
H10	2.1615	2.7928	1.0993	4.2218	2.1631	3.0684	2.5156	3.1104	2.5670		1.7565	4.9026	2.5058	4.4469	4.7836	3.0831	2.5293
H11	2.1615	2.7928	1.0993	4.2218	2.1631	2.5156	3.0684	2.5670	3.1104	1.7565		4.9026	2.5058	4.7836	4.4469	2.5293	3.0831
H12	3.5138	2.1859	4.7476	1.0961	6.0517	3.7920	3.7920	2.5058	2.5058	4.9026	4.9026		6.9173	1.7709	1.7709	6.2598	6.2598
H13	3.5138	4.7476	2.1859	6.0517	1.0961	3.7920	3.7920	4.9026	4.9026	2.5058	2.5058	6.9173		6.2598	6.2598	1.7709	1.7709
H14	2.8287	2.1829	4.2598	1.0970	5.2811	3.1464	2.6058	3.0831	2.5293	4.4469	4.7836	1.7709	6.2598		1.7695	5.5037	5.2115
H15	2.8287	2.1829	4.2598	1.0970	5.2811	2.6058	3.1464	2.5293	3.0831	4.7836	4.4469	1.7709	6.2598	1.7695		5.2115	5.5037
H16	2.8287	4.2598	2.1829	5.2811	1.0970	2.6058	3.1464	4.4469	4.7836	3.0831	2.5293	6.2598	1.7709	5.5037	5.2115		1.7695
H17	2.8287	4.2598	2.1829	5.2811	1.0970	3.1464	2.6058	4.7836	4.4469	2.5293	3.0831	6.2598	1.7709	5.2115	5.5037	1.7695

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.216	C1	C2	H8	109.210
C1	C2	H9	109.210	C1	C3	C5	113.216
C1	C3	H10	109.210	C1	C3	H11	109.210
C2	C1	C3	113.617	C2	C1	H6	109.243
C2	C1	H7	109.243	C2	C4	H12	111.451
C2	C4	H14	111.150	C2	C4	H15	111.150
C3	C1	H6	109.243	C3	C1	H7	109.243
C3	C5	H13	111.451	C3	C5	H16	111.150
C3	C5	H17	111.150	C4	C2	H8	109.454
C4	C2	H9	109.454	C5	C3	H10	109.454
C5	C3	H11	109.454	H6	C1	H7	105.971
H8	C2	H9	106.045	H10	C3	H11	106.045
H12	C4	H14	107.698	H12	C4	H15	107.698
H13	C5	H16	107.698	H13	C5	H17	107.698
H14	C4	H15	107.508	H16	C5	H17	107.508

Electronic energy levels

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

Number	AIM	ESP
1	0.021	-0.030
2	0.030	0.121
3	0.030	0.121
4	-0.022	-0.230
5	-0.022	-0.230
6	-0.010	0.008
7	-0.010	0.006
8	-0.008	-0.022
9	-0.008	-0.022
10	-0.008	-0.022
11	-0.008	-0.022
12	0.005	0.058
13	0.005	0.058
14	0.001	0.051
15	0.001	0.051
16	0.001	0.051
17	0.001	0.051

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

	x	z	Total
	0.000	-0.055	0.055
CHELPG	0.000	-0.030	0.030
AIM	0.000	0.016	0.016
ESP	0.006	-0.018	0.019

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>	202.339
(<r²>)^1/2	14.225

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: G3B3

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: G3B3

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)