CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-197.855672
Energy at 298.15K	-197.868445
HF Energy	-197.855672
Nuclear repulsion energy	184.730411

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2988	58.01
2	A₁	3019	2923	38.57
3	A₁	3012	2916	79.23
4	A₁	2994	2899	5.24
5	A₁	1523	1475	6.05
6	A₁	1507	1459	0.14
7	A₁	1493	1446	0.00
8	A₁	1416	1372	2.33
9	A₁	1366	1323	0.38
10	A₁	1162	1125	0.83
11	A₁	1039	1006	0.53
12	A₁	866	839	0.88
13	A₁	389	376	0.00
14	A₁	166	161	0.00
15	A₂	3080	2983	0.00
16	A₂	3032	2936	0.00
17	A₂	1509	1461	0.00
18	A₂	1334	1292	0.00
19	A₂	1269	1229	0.00
20	A₂	987	956	0.00
21	A₂	756	732	0.00
22	A₂	240	232	0.00
23	A₂	114	111	0.00
24	B₁	3082	2984	140.79
25	B₁	3049	2952	43.06
26	B₁	3013	2918	0.24
27	B₁	1509	1461	11.94
28	B₁	1326	1284	0.76
29	B₁	1211	1173	0.02
30	B₁	857	830	0.97
31	B₁	724	701	3.61
32	B₁	235	228	0.00
33	B₁	110	107	0.01
34	B₂	3085	2987	36.22
35	B₂	3018	2922	49.93
36	B₂	3005	2910	0.07
37	B₂	1516	1468	1.23
38	B₂	1497	1449	0.51
39	B₂	1416	1371	0.21
40	B₂	1393	1349	1.72
41	B₂	1290	1249	4.33
42	B₂	1071	1037	0.89
43	B₂	1035	1002	0.76
44	B₂	922	893	2.30
45	B₂	377	365	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35050.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 33938.9 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 TPSSh/cc-pVTZ

A	B	C
0.56958	0.06458	0.06129

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.280	-0.524
C3	0.000	-1.280	-0.524
C4	0.000	2.553	0.325
C5	0.000	-2.553	0.325
H6	0.877	0.000	0.974
H7	-0.877	0.000	0.974
H8	0.876	1.279	-1.181
H9	-0.876	1.279	-1.181
H10	-0.876	-1.279	-1.181
H11	0.876	-1.279	-1.181
H12	0.000	3.448	-0.301
H13	0.000	-3.448	-0.301
H14	-0.883	2.594	0.969
H15	0.883	2.594	0.969
H16	0.883	-2.594	0.969
H17	-0.883	-2.594	0.969

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5307	1.5307	2.5526	2.5526	1.0964	1.0964	2.1551	2.1551	2.1551	2.1551	3.5031	3.5031	2.8171	2.8171	2.8171	2.8171
C2	1.5307		2.5594	1.5299	3.9252	2.1565	2.1565	1.0953	1.0953	2.7833	2.7833	2.1802	4.7335	2.1762	2.1762	4.2445	4.2445
C3	1.5307	2.5594		3.9252	1.5299	2.1565	2.1565	2.7833	2.7833	1.0953	1.0953	4.7335	2.1802	4.2445	4.2445	2.1762	2.1762
C4	2.5526	1.5299	3.9252		5.1051	2.7759	2.7759	2.1581	2.1581	4.2091	4.2091	1.0926	6.0335	1.0933	1.0933	5.2615	5.2615
C5	2.5526	3.9252	1.5299	5.1051		2.7759	2.7759	4.2091	4.2091	2.1581	2.1581	6.0335	1.0926	5.2615	5.2615	1.0933	1.0933
H6	1.0964	2.1565	2.1565	2.7759	2.7759		1.7537	2.5060	3.0584	3.0584	2.5060	3.7796	3.7796	3.1346	2.5943	2.5943	3.1346
H7	1.0964	2.1565	2.1565	2.7759	2.7759	1.7537		3.0584	2.5060	2.5060	3.0584	3.7796	3.7796	2.5943	3.1346	3.1346	2.5943
H8	2.1551	1.0953	2.7833	2.1581	4.2091	2.5060	3.0584		1.7529	3.1010	2.5581	2.5000	4.8880	3.0734	2.5203	4.4300	4.7664
H9	2.1551	1.0953	2.7833	2.1581	4.2091	3.0584	2.5060	1.7529		2.5581	3.1010	2.5000	4.8880	2.5203	3.0734	4.7664	4.4300
H10	2.1551	2.7833	1.0953	4.2091	2.1581	3.0584	2.5060	3.1010	2.5581		1.7529	4.8880	2.5000	4.4300	4.7664	3.0734	2.5203
H11	2.1551	2.7833	1.0953	4.2091	2.1581	2.5060	3.0584	2.5581	3.1010	1.7529		4.8880	2.5000	4.7664	4.4300	2.5203	3.0734
H12	3.5031	2.1802	4.7335	1.0926	6.0335	3.7796	3.7796	2.5000	2.5000	4.8880	4.8880		6.8969	1.7663	1.7663	6.2374	6.2374
H13	3.5031	4.7335	2.1802	6.0335	1.0926	3.7796	3.7796	4.8880	4.8880	2.5000	2.5000	6.8969		6.2374	6.2374	1.7663	1.7663
H14	2.8171	2.1762	4.2445	1.0933	5.2615	3.1346	2.5943	3.0734	2.5203	4.4300	4.7664	1.7663	6.2374		1.7650	5.4806	5.1886
H15	2.8171	2.1762	4.2445	1.0933	5.2615	2.5943	3.1346	2.5203	3.0734	4.7664	4.4300	1.7663	6.2374	1.7650		5.1886	5.4806
H16	2.8171	4.2445	2.1762	5.2615	1.0933	2.5943	3.1346	4.4300	4.7664	3.0734	2.5203	6.2374	1.7663	5.4806	5.1886		1.7650
H17	2.8171	4.2445	2.1762	5.2615	1.0933	3.1346	2.5943	4.7664	4.4300	2.5203	3.0734	6.2374	1.7663	5.1886	5.4806	1.7650

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.025	C1	C2	H8	109.180
C1	C2	H9	109.180	C1	C3	C5	113.025
C1	C3	H10	109.180	C1	C3	H11	109.180
C2	C1	C3	113.451	C2	C1	H6	109.231
C2	C1	H7	109.231	C2	C4	H12	111.386
C2	C4	H14	111.015	C2	C4	H15	111.015
C3	C1	H6	109.231	C3	C1	H7	109.231
C3	C5	H13	111.386	C3	C5	H16	111.015
C3	C5	H17	111.015	C4	C2	H8	109.470
C4	C2	H9	109.470	C5	C3	H10	109.470
C5	C3	H11	109.470	H6	C1	H7	106.210
H8	C2	H9	106.291	H10	C3	H11	106.291
H12	C4	H14	107.808	H12	C4	H15	107.808
H13	C5	H16	107.808	H13	C5	H17	107.808
H14	C4	H15	107.643	H16	C5	H17	107.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.081
2	C	-0.098
3	C	-0.098
4	C	-0.230
5	C	-0.230
6	H	0.049
7	H	0.049
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.073
13	H	0.073
14	H	0.067
15	H	0.067
16	H	0.067
17	H	0.067

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	-0.083	0.083
CHELPG
AIM
ESP

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	8.287	0.000	0.000
y	0.000	11.229	0.000
z	0.000	0.000	8.798

<r²> (average value of r²) Å²

<r²>	201.372
(<r²>)^1/2	14.191

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)