CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-197.771980
Energy at 298.15K	-197.784808
Nuclear repulsion energy	185.200109

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2983	46.87
2	A₁	3030	2913	42.84
3	A₁	3023	2907	67.24
4	A₁	3005	2889	4.28
5	A₁	1507	1450	9.72
6	A₁	1490	1433	0.28
7	A₁	1480	1423	0.00
8	A₁	1407	1353	3.48
9	A₁	1365	1312	0.07
10	A₁	1164	1120	1.04
11	A₁	1057	1016	0.61
12	A₁	876	842	1.25
13	A₁	397	382	0.00
14	A₁	173	166	0.01
15	A₂	3096	2977	0.00
16	A₂	3046	2929	0.00
17	A₂	1492	1435	0.00
18	A₂	1330	1279	0.00
19	A₂	1264	1215	0.00
20	A₂	992	954	0.00
21	A₂	762	733	0.00
22	A₂	243	233	0.00
23	A₂	113	109	0.00
24	B₁	3097	2978	113.02
25	B₁	3062	2945	42.51
26	B₁	3027	2910	0.23
27	B₁	1491	1434	14.77
28	B₁	1323	1273	0.61
29	B₁	1204	1157	0.09
30	B₁	864	831	1.36
31	B₁	730	702	4.95
32	B₁	236	227	0.00
33	B₁	114	110	0.00
34	B₂	3101	2982	29.58
35	B₂	3029	2912	44.69
36	B₂	3016	2900	0.00
37	B₂	1499	1442	1.69
38	B₂	1482	1425	0.86
39	B₂	1405	1351	1.08
40	B₂	1398	1344	2.48
41	B₂	1287	1238	1.74
42	B₂	1085	1044	0.87
43	B₂	1042	1002	1.44
44	B₂	933	897	2.94
45	B₂	390	375	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35113.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33765.6 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 B3PW91/cc-pVTZ

A	B	C
0.57343	0.06492	0.06163

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
C2	0.000	1.276	-0.520
C3	0.000	-1.276	-0.520
C4	0.000	2.544	0.322
C5	0.000	-2.544	0.322
H6	0.875	0.000	0.974
H7	-0.875	0.000	0.974
H8	0.874	1.275	-1.180
H9	-0.874	1.275	-1.180
H10	-0.874	-1.275	-1.180
H11	0.874	-1.275	-1.180
H12	0.000	3.441	-0.301
H13	0.000	-3.441	-0.301
H14	-0.881	2.590	0.967
H15	0.881	2.590	0.967
H16	0.881	-2.590	0.967
H17	-0.881	-2.590	0.967

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5241	1.5241	2.5444	2.5444	1.0964	1.0964	2.1491	2.1491	2.1491	2.1491	3.4951	3.4951	2.8126	2.8126	2.8126	2.8126
C2	1.5241		2.5522	1.5227	3.9123	2.1510	2.1510	1.0952	1.0952	2.7761	2.7761	2.1758	4.7220	2.1714	2.1714	4.2348	4.2348
C3	1.5241	2.5522		3.9123	1.5227	2.1510	2.1510	2.7761	2.7761	1.0952	1.0952	4.7220	2.1758	4.2348	4.2348	2.1714	2.1714
C4	2.5444	1.5227	3.9123		5.0888	2.7683	2.7683	2.1526	2.1526	4.1961	4.1961	1.0918	6.0175	1.0928	1.0928	5.2488	5.2488
C5	2.5444	3.9123	1.5227	5.0888		2.7683	2.7683	4.1961	4.1961	2.1526	2.1526	6.0175	1.0918	5.2488	5.2488	1.0928	1.0928
H6	1.0964	2.1510	2.1510	2.7683	2.7683		1.7492	2.5033	3.0536	3.0536	2.5033	3.7722	3.7722	3.1286	2.5896	2.5896	3.1286
H7	1.0964	2.1510	2.1510	2.7683	2.7683	1.7492		3.0536	2.5033	2.5033	3.0536	3.7722	3.7722	2.5896	3.1286	3.1286	2.5896
H8	2.1491	1.0952	2.7761	2.1526	4.1961	2.5033	3.0536		1.7483	3.0914	2.5496	2.4957	4.8758	3.0694	2.5181	4.4210	4.7567
H9	2.1491	1.0952	2.7761	2.1526	4.1961	3.0536	2.5033	1.7483		2.5496	3.0914	2.4957	4.8758	2.5181	3.0694	4.7567	4.4210
H10	2.1491	2.7761	1.0952	4.1961	2.1526	3.0536	2.5033	3.0914	2.5496		1.7483	4.8758	2.4957	4.4210	4.7567	3.0694	2.5181
H11	2.1491	2.7761	1.0952	4.1961	2.1526	2.5033	3.0536	2.5496	3.0914	1.7483		4.8758	2.4957	4.7567	4.4210	2.5181	3.0694
H12	3.4951	2.1758	4.7220	1.0918	6.0175	3.7722	3.7722	2.4957	2.4957	4.8758	4.8758		6.8815	1.7633	1.7633	6.2250	6.2250
H13	3.4951	4.7220	2.1758	6.0175	1.0918	3.7722	3.7722	4.8758	4.8758	2.4957	2.4957	6.8815		6.2250	6.2250	1.7633	1.7633
H14	2.8126	2.1714	4.2348	1.0928	5.2488	3.1286	2.5896	3.0694	2.5181	4.4210	4.7567	1.7633	6.2250		1.7620	5.4707	5.1792
H15	2.8126	2.1714	4.2348	1.0928	5.2488	2.5896	3.1286	2.5181	3.0694	4.7567	4.4210	1.7633	6.2250	1.7620		5.1792	5.4707
H16	2.8126	4.2348	2.1714	5.2488	1.0928	2.5896	3.1286	4.4210	4.7567	3.0694	2.5181	6.2250	1.7633	5.4707	5.1792		1.7620
H17	2.8126	4.2348	2.1714	5.2488	1.0928	3.1286	2.5896	4.7567	4.4210	2.5181	3.0694	6.2250	1.7633	5.1792	5.4707	1.7620

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.254	C1	C2	H8	109.172
C1	C2	H9	109.172	C1	C3	C5	113.254
C1	C3	H10	109.172	C1	C3	H11	109.172
C2	C1	C3	113.708	C2	C1	H6	109.253
C2	C1	H7	109.253	C2	C4	H12	111.588
C2	C4	H14	111.170	C2	C4	H15	111.170
C3	C1	H6	109.253	C3	C1	H7	109.253
C3	C5	H13	111.588	C3	C5	H16	111.170
C3	C5	H17	111.170	C4	C2	H8	109.536
C4	C2	H9	109.536	C5	C3	H10	109.536
C5	C3	H11	109.536	H6	C1	H7	105.822
H8	C2	H9	105.909	H10	C3	H11	105.909
H12	C4	H14	107.637	H12	C4	H15	107.637
H13	C5	H16	107.637	H13	C5	H17	107.637
H14	C4	H15	107.441	H16	C5	H17	107.441

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.134
2	C	-0.149
3	C	-0.149
4	C	-0.283
5	C	-0.283
6	H	0.076
7	H	0.076
8	H	0.080
9	H	0.080
10	H	0.080
11	H	0.080
12	H	0.092
13	H	0.092
14	H	0.086
15	H	0.086
16	H	0.086
17	H	0.086

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	-0.081	0.081
CHELPG	0.000	0.000	0.000	0.000
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.316	0.000	0.000
y	0.000	-35.868	0.000
z	0.000	0.000	-35.345

Traceless
	x	y	z
x	1.290	0.000	0.000
y	0.000	-1.037	0.000
z	0.000	0.000	-0.253

Polar
3z²-r²	-0.506
x²-y²	1.551
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	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>	200.369
(<r²>)^1/2	14.155

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)