CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-197.736750
Energy at 298.15K	-197.749620
Nuclear repulsion energy	185.019665

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	2997	43.90
2	A₁	3065	2916	33.60
3	A₁	3058	2910	72.34
4	A₁	3041	2893	5.81
5	A₁	1528	1454	6.66
6	A₁	1513	1440	0.12
7	A₁	1503	1430	0.00
8	A₁	1431	1362	3.24
9	A₁	1379	1312	0.01
10	A₁	1177	1120	1.21
11	A₁	1073	1021	0.58
12	A₁	887	844	1.50
13	A₁	402	382	0.01
14	A₁	177	168	0.02
15	A₂	3143	2990	0.00
16	A₂	3091	2941	0.00
17	A₂	1516	1442	0.00
18	A₂	1343	1278	0.00
19	A₂	1277	1215	0.00
20	A₂	1001	952	0.00
21	A₂	770	732	0.00
22	A₂	252	240	0.00
23	A₂	115	110	0.00
24	B₁	3144	2991	104.97
25	B₁	3106	2956	50.93
26	B₁	3072	2923	0.34
27	B₁	1515	1441	14.14
28	B₁	1338	1273	0.56
29	B₁	1216	1157	0.18
30	B₁	873	830	1.82
31	B₁	738	702	5.32
32	B₁	244	232	0.00
33	B₁	118	112	0.00
34	B₂	3149	2996	28.18
35	B₂	3064	2915	42.82
36	B₂	3052	2904	0.01
37	B₂	1522	1448	1.60
38	B₂	1503	1431	0.75
39	B₂	1427	1358	3.25
40	B₂	1423	1354	0.14
41	B₂	1296	1233	2.89
42	B₂	1099	1046	0.71
43	B₂	1056	1005	2.60
44	B₂	946	900	3.43
45	B₂	395	376	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35592.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33866.2 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 mPW1PW91/6-31G**

A	B	C
0.57141	0.06486	0.06155

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.277	-0.521
C3	0.000	-1.277	-0.521
C4	0.000	2.546	0.323
C5	0.000	-2.546	0.323
H6	0.876	0.000	0.976
H7	-0.876	0.000	0.976
H8	0.876	1.275	-1.182
H9	-0.876	1.275	-1.182
H10	-0.876	-1.275	-1.182
H11	0.876	-1.275	-1.182
H12	0.000	3.444	-0.301
H13	0.000	-3.444	-0.301
H14	-0.882	2.590	0.969
H15	0.882	2.590	0.969
H16	0.882	-2.590	0.969
H17	-0.882	-2.590	0.969

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5259	1.5259	2.5456	2.5456	1.0982	1.0982	2.1522	2.1522	2.1522	2.1522	3.4980	3.4980	2.8134	2.8134	2.8134	2.8134
C2	1.5259		2.5536	1.5240	3.9145	2.1543	2.1543	1.0970	1.0970	2.7779	2.7779	2.1780	4.7256	2.1733	2.1733	4.2369	4.2369
C3	1.5259	2.5536		3.9145	1.5240	2.1543	2.1543	2.7779	2.7779	1.0970	1.0970	4.7256	2.1780	4.2369	4.2369	2.1733	2.1733
C4	2.5456	1.5240	3.9145		5.0912	2.7703	2.7703	2.1553	2.1553	4.1989	4.1989	1.0931	6.0216	1.0943	1.0943	5.2507	5.2507
C5	2.5456	3.9145	1.5240	5.0912		2.7703	2.7703	4.1989	4.1989	2.1553	2.1553	6.0216	1.0931	5.2507	5.2507	1.0943	1.0943
H6	1.0982	2.1543	2.1543	2.7703	2.7703		1.7523	2.5070	3.0584	3.0584	2.5070	3.7757	3.7757	3.1305	2.5900	2.5900	3.1305
H7	1.0982	2.1543	2.1543	2.7703	2.7703	1.7523		3.0584	2.5070	2.5070	3.0584	3.7757	3.7757	2.5900	3.1305	3.1305	2.5900
H8	2.1522	1.0970	2.7779	2.1553	4.1989	2.5070	3.0584		1.7514	3.0940	2.5506	2.4991	4.8797	3.0733	2.5209	4.4235	4.7600
H9	2.1522	1.0970	2.7779	2.1553	4.1989	3.0584	2.5070	1.7514		2.5506	3.0940	2.4991	4.8797	2.5209	3.0733	4.7600	4.4235
H10	2.1522	2.7779	1.0970	4.1989	2.1553	3.0584	2.5070	3.0940	2.5506		1.7514	4.8797	2.4991	4.4235	4.7600	3.0733	2.5209
H11	2.1522	2.7779	1.0970	4.1989	2.1553	2.5070	3.0584	2.5506	3.0940	1.7514		4.8797	2.4991	4.7600	4.4235	2.5209	3.0733
H12	3.4980	2.1780	4.7256	1.0931	6.0216	3.7757	3.7757	2.4991	2.4991	4.8797	4.8797		6.8872	1.7658	1.7658	6.2285	6.2285
H13	3.4980	4.7256	2.1780	6.0216	1.0931	3.7757	3.7757	4.8797	4.8797	2.4991	2.4991	6.8872		6.2285	6.2285	1.7658	1.7658
H14	2.8134	2.1733	4.2369	1.0943	5.2507	3.1305	2.5900	3.0733	2.5209	4.4235	4.7600	1.7658	6.2285		1.7643	5.4723	5.1800
H15	2.8134	2.1733	4.2369	1.0943	5.2507	2.5900	3.1305	2.5209	3.0733	4.7600	4.4235	1.7658	6.2285	1.7643		5.1800	5.4723
H16	2.8134	4.2369	2.1733	5.2507	1.0943	2.5900	3.1305	4.4235	4.7600	3.0733	2.5209	6.2285	1.7658	5.4723	5.1800		1.7643
H17	2.8134	4.2369	2.1733	5.2507	1.0943	3.1305	2.5900	4.7600	4.4235	2.5209	3.0733	6.2285	1.7658	5.1800	5.4723	1.7643

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.162	C1	C2	H8	109.188
C1	C2	H9	109.188	C1	C3	C5	113.162
C1	C3	H10	109.188	C1	C3	H11	109.188
C2	C1	C3	113.598	C2	C1	H6	109.277
C2	C1	H7	109.277	C2	C4	H12	111.595
C2	C4	H14	111.149	C2	C4	H15	111.149
C3	C1	H6	109.277	C3	C1	H7	109.277
C3	C5	H13	111.595	C3	C5	H16	111.149
C3	C5	H17	111.149	C4	C2	H8	109.559
C4	C2	H9	109.559	C5	C3	H10	109.559
C5	C3	H11	109.559	H6	C1	H7	105.844
H8	C2	H9	105.928	H10	C3	H11	105.928
H12	C4	H14	107.656	H12	C4	H15	107.656
H13	C5	H16	107.656	H13	C5	H17	107.656
H14	C4	H15	107.439	H16	C5	H17	107.439

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.243
3	C	-0.243
4	C	-0.396
5	C	-0.396
6	H	0.119
7	H	0.119
8	H	0.123
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.128
13	H	0.128
14	H	0.129
15	H	0.129
16	H	0.129
17	H	0.129

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	-0.048	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.988	0.000	0.000
y	0.000	-35.062	0.000
z	0.000	0.000	-34.686

Traceless
	x	y	z
x	0.886	0.000	0.000
y	0.000	-0.725	0.000
z	0.000	0.000	-0.161

Polar
3z²-r²	-0.322
x²-y²	1.074
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>	200.227
(<r²>)^1/2	14.150

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)