CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-197.739059
Energy at 298.15K	-197.751819
Nuclear repulsion energy	183.289390

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2999	80.25
2	A₁	3031	2914	21.34
3	A₁	3030	2912	125.63
4	A₁	3015	2898	3.56
5	A₁	1536	1477	20.16
6	A₁	1522	1463	0.41
7	A₁	1514	1455	0.02
8	A₁	1434	1379	9.06
9	A₁	1378	1325	0.03
10	A₁	1172	1126	3.25
11	A₁	1065	1024	0.50
12	A₁	880	846	3.14
13	A₁	396	380	0.01
14	A₁	176	169	0.13
15	A₂	3118	2997	0.00
16	A₂	3066	2947	0.00
17	A₂	1521	1462	0.00
18	A₂	1328	1276	0.00
19	A₂	1273	1223	0.00
20	A₂	1003	964	0.00
21	A₂	778	748	0.00
22	A₂	232	223	0.00
23	A₂	103	99	0.00
24	B₁	3122	3001	214.26
25	B₁	3088	2968	41.76
26	B₁	3048	2930	0.00
27	B₁	1520	1461	22.93
28	B₁	1326	1274	0.52
29	B₁	1221	1173	0.49
30	B₁	880	846	3.40
31	B₁	744	715	10.41
32	B₁	223	215	0.00
33	B₁	110	106	0.01
34	B₂	3120	2999	45.21
35	B₂	3029	2912	53.69
36	B₂	3022	2905	4.56
37	B₂	1529	1469	3.51
38	B₂	1516	1457	2.40
39	B₂	1436	1380	10.30
40	B₂	1400	1345	2.14
41	B₂	1310	1260	0.07
42	B₂	1101	1058	3.53
43	B₂	1050	1009	6.26
44	B₂	936	900	5.66
45	B₂	394	379	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35408.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34034.3 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/LANL2DZ

A	B	C
0.56163	0.06347	0.06024

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.320
C2	0.000	1.290	-0.529
C3	0.000	-1.290	-0.529
C4	0.000	2.575	0.327
C5	0.000	-2.575	0.327
H6	0.882	0.000	0.981
H7	-0.882	0.000	0.981
H8	0.881	1.289	-1.189
H9	-0.881	1.289	-1.189
H10	-0.881	-1.289	-1.189
H11	0.881	-1.289	-1.189
H12	0.000	3.476	-0.301
H13	0.000	-3.476	-0.301
H14	-0.887	2.616	0.974
H15	0.887	2.616	0.974
H16	0.887	-2.616	0.974
H17	-0.887	-2.616	0.974

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5446	1.5446	2.5749	2.5749	1.1022	1.1022	2.1715	2.1715	2.1715	2.1715	3.5310	3.5310	2.8385	2.8385	2.8385	2.8385
C2	1.5446		2.5806	1.5433	3.9587	2.1732	2.1732	1.1012	1.1012	2.8043	2.8043	2.1973	4.7716	2.1914	2.1914	4.2783	4.2783
C3	1.5446	2.5806		3.9587	1.5433	2.1732	2.1732	2.8043	2.8043	1.1012	1.1012	4.7716	2.1973	4.2783	4.2783	2.1914	2.1914
C4	2.5749	1.5433	3.9587		5.1498	2.7994	2.7994	2.1744	2.1744	4.2428	4.2428	1.0982	6.0832	1.0989	1.0989	5.3057	5.3057
C5	2.5749	3.9587	1.5433	5.1498		2.7994	2.7994	4.2428	4.2428	2.1744	2.1744	6.0832	1.0982	5.3057	5.3057	1.0989	1.0989
H6	1.1022	2.1732	2.1732	2.7994	2.7994		1.7640	2.5239	3.0789	3.0789	2.5239	3.8085	3.8085	3.1579	2.6159	2.6159	3.1579
H7	1.1022	2.1732	2.1732	2.7994	2.7994	1.7640		3.0789	2.5239	2.5239	3.0789	3.8085	3.8085	2.6159	3.1579	3.1579	2.6159
H8	2.1715	1.1012	2.8043	2.1744	4.2428	2.5239	3.0789		1.7629	3.1226	2.5774	2.5196	4.9260	3.0931	2.5377	4.4637	4.8012
H9	2.1715	1.1012	2.8043	2.1744	4.2428	3.0789	2.5239	1.7629		2.5774	3.1226	2.5196	4.9260	2.5377	3.0931	4.8012	4.4637
H10	2.1715	2.8043	1.1012	4.2428	2.1744	3.0789	2.5239	3.1226	2.5774		1.7629	4.9260	2.5196	4.4637	4.8012	3.0931	2.5377
H11	2.1715	2.8043	1.1012	4.2428	2.1744	2.5239	3.0789	2.5774	3.1226	1.7629		4.9260	2.5196	4.8012	4.4637	2.5377	3.0931
H12	3.5310	2.1973	4.7716	1.0982	6.0832	3.8085	3.8085	2.5196	2.5196	4.9260	4.9260		6.9517	1.7756	1.7756	6.2868	6.2868
H13	3.5310	4.7716	2.1973	6.0832	1.0982	3.8085	3.8085	4.9260	4.9260	2.5196	2.5196	6.9517		6.2868	6.2868	1.7756	1.7756
H14	2.8385	2.1914	4.2783	1.0989	5.3057	3.1579	2.6159	3.0931	2.5377	4.4637	4.8012	1.7756	6.2868		1.7740	5.5244	5.2319
H15	2.8385	2.1914	4.2783	1.0989	5.3057	2.6159	3.1579	2.5377	3.0931	4.8012	4.4637	1.7756	6.2868	1.7740		5.2319	5.5244
H16	2.8385	4.2783	2.1914	5.3057	1.0989	2.6159	3.1579	4.4637	4.8012	3.0931	2.5377	6.2868	1.7756	5.5244	5.2319		1.7740
H17	2.8385	4.2783	2.1914	5.3057	1.0989	3.1579	2.6159	4.8012	4.4637	2.5377	3.0931	6.2868	1.7756	5.2319	5.5244	1.7740

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.997	C1	C2	H8	109.165
C1	C2	H9	109.165	C1	C3	C5	112.997
C1	C3	H10	109.165	C1	C3	H11	109.165
C2	C1	C3	113.312	C2	C1	H6	109.246
C2	C1	H7	109.246	C2	C4	H12	111.464
C2	C4	H14	110.954	C2	C4	H15	110.954
C3	C1	H6	109.246	C3	C1	H7	109.246
C3	C5	H13	111.464	C3	C5	H16	110.954
C3	C5	H17	110.954	C4	C2	H8	109.480
C4	C2	H9	109.480	C5	C3	H10	109.480
C5	C3	H11	109.480	H6	C1	H7	106.307
H8	C2	H9	106.335	H10	C3	H11	106.335
H12	C4	H14	107.832	H12	C4	H15	107.832
H13	C5	H16	107.832	H13	C5	H17	107.832
H14	C4	H15	107.643	H16	C5	H17	107.643

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.285
2	C	-0.304
3	C	-0.304
4	C	-0.649
5	C	-0.649
6	H	0.164
7	H	0.164
8	H	0.173
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.199
13	H	0.199
14	H	0.193
15	H	0.193
16	H	0.193
17	H	0.193

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	-0.066	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.744	0.000	0.000
y	0.000	-35.377	0.000
z	0.000	0.000	-34.657

Traceless
	x	y	z
x	1.273	0.000	0.000
y	0.000	-1.177	0.000
z	0.000	0.000	-0.097

Polar
3z²-r²	-0.193
x²-y²	1.634
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	7.105	0.000	0.000
y	0.000	9.303	0.000
z	0.000	0.000	7.346

<r²> (average value of r²) Å²

<r²>	203.940
(<r²>)^1/2	14.281

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)