CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-197.774694
Energy at 298.15K	-197.787551
Nuclear repulsion energy	185.152486

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	2988	49.90
2	A₁	3047	2915	39.25
3	A₁	3041	2909	74.09
4	A₁	3023	2892	5.81
5	A₁	1515	1449	11.01
6	A₁	1499	1434	0.23
7	A₁	1489	1424	0.00
8	A₁	1416	1355	4.16
9	A₁	1370	1311	0.00
10	A₁	1171	1120	1.19
11	A₁	1069	1022	0.70
12	A₁	882	844	1.40
13	A₁	401	383	0.00
14	A₁	175	167	0.01
15	A₂	3117	2982	0.00
16	A₂	3067	2934	0.00
17	A₂	1501	1436	0.00
18	A₂	1337	1280	0.00
19	A₂	1270	1215	0.00
20	A₂	997	954	0.00
21	A₂	767	734	0.00
22	A₂	247	236	0.00
23	A₂	111	106	0.00
24	B₁	3119	2984	123.52
25	B₁	3083	2950	45.94
26	B₁	3048	2916	0.34
27	B₁	1500	1435	16.99
28	B₁	1331	1274	0.58
29	B₁	1208	1156	0.16
30	B₁	869	831	1.62
31	B₁	735	703	4.70
32	B₁	239	228	0.00
33	B₁	116	111	0.00
34	B₂	3123	2988	31.78
35	B₂	3046	2914	45.09
36	B₂	3034	2903	0.06
37	B₂	1508	1442	2.08
38	B₂	1490	1426	0.95
39	B₂	1412	1351	4.63
40	B₂	1411	1350	0.05
41	B₂	1291	1235	1.16
42	B₂	1096	1049	0.83
43	B₂	1050	1005	2.03
44	B₂	941	900	3.33
45	B₂	394	377	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35338.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33808.4 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 mPW1PW91/6-311G**

A	B	C
0.57244	0.06493	0.06163

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

Geometric Data calculated at mPW1PW91/6-311G**

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	-0.521
C3	0.000	-1.276	-0.521
C4	0.000	2.544	0.323
C5	0.000	-2.544	0.323
H6	0.876	0.000	0.974
H7	-0.876	0.000	0.974
H8	0.875	1.275	-1.181
H9	-0.875	1.275	-1.181
H10	-0.875	-1.275	-1.181
H11	0.875	-1.275	-1.181
H12	0.000	3.441	-0.300
H13	0.000	-3.441	-0.300
H14	-0.882	2.588	0.968
H15	0.882	2.588	0.968
H16	0.882	-2.588	0.968
H17	-0.882	-2.588	0.968

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5246	1.5246	2.5441	2.5441	1.0973	1.0973	2.1499	2.1499	2.1499	2.1499	3.4956	3.4956	2.8118	2.8118	2.8118	2.8118
C2	1.5246		2.5523	1.5231	3.9124	2.1520	2.1520	1.0960	1.0960	2.7763	2.7763	2.1764	4.7227	2.1718	2.1718	4.2343	4.2343
C3	1.5246	2.5523		3.9124	1.5231	2.1520	2.1520	2.7763	2.7763	1.0960	1.0960	4.7227	2.1764	4.2343	4.2343	2.1718	2.1718
C4	2.5441	1.5231	3.9124		5.0882	2.7684	2.7684	2.1537	2.1537	4.1963	4.1963	1.0923	6.0178	1.0935	1.0935	5.2475	5.2475
C5	2.5441	3.9124	1.5231	5.0882		2.7684	2.7684	4.1963	4.1963	2.1537	2.1537	6.0178	1.0923	5.2475	5.2475	1.0935	1.0935
H6	1.0973	2.1520	2.1520	2.7684	2.7684		1.7515	2.5037	3.0552	3.0552	2.5037	3.7728	3.7728	3.1287	2.5884	2.5884	3.1287
H7	1.0973	2.1520	2.1520	2.7684	2.7684	1.7515		3.0552	2.5037	2.5037	3.0552	3.7728	3.7728	2.5884	3.1287	3.1287	2.5884
H8	2.1499	1.0960	2.7763	2.1537	4.1963	2.5037	3.0552		1.7504	3.0923	2.5492	2.4972	4.8766	3.0709	2.5186	4.4204	4.7568
H9	2.1499	1.0960	2.7763	2.1537	4.1963	3.0552	2.5037	1.7504		2.5492	3.0923	2.4972	4.8766	2.5186	3.0709	4.7568	4.4204
H10	2.1499	2.7763	1.0960	4.1963	2.1537	3.0552	2.5037	3.0923	2.5492		1.7504	4.8766	2.4972	4.4204	4.7568	3.0709	2.5186
H11	2.1499	2.7763	1.0960	4.1963	2.1537	2.5037	3.0552	2.5492	3.0923	1.7504		4.8766	2.4972	4.7568	4.4204	2.5186	3.0709
H12	3.4956	2.1764	4.7227	1.0923	6.0178	3.7728	3.7728	2.4972	2.4972	4.8766	4.8766		6.8827	1.7645	1.7645	6.2245	6.2245
H13	3.4956	4.7227	2.1764	6.0178	1.0923	3.7728	3.7728	4.8766	4.8766	2.4972	2.4972	6.8827		6.2245	6.2245	1.7645	1.7645
H14	2.8118	2.1718	4.2343	1.0935	5.2475	3.1287	2.5884	3.0709	2.5186	4.4204	4.7568	1.7645	6.2245		1.7635	5.4689	5.1767
H15	2.8118	2.1718	4.2343	1.0935	5.2475	2.5884	3.1287	2.5186	3.0709	4.7568	4.4204	1.7645	6.2245	1.7635		5.1767	5.4689
H16	2.8118	4.2343	2.1718	5.2475	1.0935	2.5884	3.1287	4.4204	4.7568	3.0709	2.5186	6.2245	1.7645	5.4689	5.1767		1.7635
H17	2.8118	4.2343	2.1718	5.2475	1.0935	3.1287	2.5884	4.7568	4.4204	2.5186	3.0709	6.2245	1.7645	5.1767	5.4689	1.7635

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.189	C1	C2	H8	109.155
C1	C2	H9	109.155	C1	C3	C5	113.189
C1	C3	H10	109.155	C1	C3	H11	109.155
C2	C1	C3	113.663	C2	C1	H6	109.247
C2	C1	H7	109.247	C2	C4	H12	111.583
C2	C4	H14	111.137	C2	C4	H15	111.137
C3	C1	H6	109.247	C3	C1	H7	109.247
C3	C5	H13	111.583	C3	C5	H16	111.137
C3	C5	H17	111.137	C4	C2	H8	109.553
C4	C2	H9	109.553	C5	C3	H10	109.553
C5	C3	H11	109.553	H6	C1	H7	105.901
H8	C2	H9	105.980	H10	C3	H11	105.980
H12	C4	H14	107.656	H12	C4	H15	107.656
H13	C5	H16	107.656	H13	C5	H17	107.656
H14	C4	H15	107.479	H16	C5	H17	107.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.265
3	C	-0.265
4	C	-0.327
5	C	-0.327
6	H	0.118
7	H	0.118
8	H	0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.120
13	H	0.120
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117

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	-0.069	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.410	0.000	0.000
y	0.000	-35.724	0.000
z	0.000	0.000	-35.339

Traceless
	x	y	z
x	1.122	0.000	0.000
y	0.000	-0.850	0.000
z	0.000	0.000	-0.271

Polar
3z²-r²	-0.543
x²-y²	1.314
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	7.866	0.000	0.000
y	0.000	10.346	0.000
z	0.000	0.000	8.281

<r²> (average value of r²) Å²

<r²>	200.363
(<r²>)^1/2	14.155

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)