CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-196.704838
Energy at 298.15K	-196.717772
Nuclear repulsion energy	183.685333

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	3001	46.79
2	A₁	3046	2939	67.99
3	A₁	3044	2937	16.28
4	A₁	3027	2921	1.76
5	A₁	1576	1521	9.77
6	A₁	1562	1507	0.26
7	A₁	1547	1493	0.03
8	A₁	1462	1410	4.76
9	A₁	1399	1350	0.57
10	A₁	1179	1138	2.07
11	A₁	1024	988	0.30
12	A₁	882	851	1.64
13	A₁	399	385	0.01
14	A₁	181	174	0.08
15	A₂	3109	3000	0.00
16	A₂	3065	2958	0.00
17	A₂	1568	1513	0.00
18	A₂	1375	1327	0.00
19	A₂	1310	1264	0.00
20	A₂	1042	1006	0.00
21	A₂	792	764	0.00
22	A₂	250	241	0.00
23	A₂	118	114	0.00
24	B₁	3113	3004	126.97
25	B₁	3084	2976	13.55
26	B₁	3049	2942	0.04
27	B₁	1568	1513	16.18
28	B₁	1371	1323	0.37
29	B₁	1238	1195	0.51
30	B₁	904	872	2.65
31	B₁	752	726	6.96
32	B₁	244	236	0.00
33	B₁	118	114	0.00
34	B₂	3109	3000	28.52
35	B₂	3044	2938	36.69
36	B₂	3037	2930	0.09
37	B₂	1571	1516	2.74
38	B₂	1551	1497	0.62
39	B₂	1464	1412	3.78
40	B₂	1404	1355	1.78
41	B₂	1339	1292	0.37
42	B₂	1083	1045	8.24
43	B₂	1038	1002	1.43
44	B₂	920	888	2.33
45	B₂	404	390	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35735.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34481.5 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/3-21G

A	B	C
0.55749	0.06400	0.06067

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.319
C2	0.000	1.287	-0.535
C3	0.000	-1.287	-0.535
C4	0.000	2.564	0.333
C5	0.000	-2.564	0.333
H6	0.884	0.000	0.972
H7	-0.884	0.000	0.972
H8	0.884	1.285	-1.187
H9	-0.884	1.285	-1.187
H10	-0.884	-1.285	-1.187
H11	0.884	-1.285	-1.187
H12	0.000	3.466	-0.289
H13	0.000	-3.466	-0.289
H14	-0.887	2.591	0.976
H15	0.887	2.591	0.976
H16	0.887	-2.591	0.976
H17	-0.887	-2.591	0.976

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	2.5642	2.5642	1.0992	1.0992	2.1681	2.1681	2.1681	2.1681	3.5190	3.5190	2.8166	2.8166	2.8166	2.8166
C2	1.5446		2.5743	1.5440	3.9478	2.1701	2.1701	1.0982	1.0982	2.7969	2.7969	2.1928	4.7596	2.1843	2.1843	4.2558	4.2558
C3	1.5446	2.5743		3.9478	1.5440	2.1701	2.1701	2.7969	2.7969	1.0982	1.0982	4.7596	2.1928	4.2558	4.2558	2.1843	2.1843
C4	2.5642	1.5440	3.9478		5.1283	2.7866	2.7866	2.1742	2.1742	4.2318	4.2318	1.0957	6.0622	1.0964	1.0964	5.2704	5.2704
C5	2.5642	3.9478	1.5440	5.1283		2.7866	2.7866	4.2318	4.2318	2.1742	2.1742	6.0622	1.0957	5.2704	5.2704	1.0964	1.0964
H6	1.0992	2.1701	2.1701	2.7866	2.7866		1.7682	2.5127	3.0722	3.0722	2.5127	3.7929	3.7929	3.1388	2.5911	2.5911	3.1388
H7	1.0992	2.1701	2.1701	2.7866	2.7866	1.7682		3.0722	2.5127	2.5127	3.0722	3.7929	3.7929	2.5911	3.1388	3.1388	2.5911
H8	2.1681	1.0982	2.7969	2.1742	4.2318	2.5127	3.0722		1.7670	3.1191	2.5703	2.5186	4.9154	3.0858	2.5270	4.4391	4.7793
H9	2.1681	1.0982	2.7969	2.1742	4.2318	3.0722	2.5127	1.7670		2.5703	3.1191	2.5186	4.9154	2.5270	3.0858	4.7793	4.4391
H10	2.1681	2.7969	1.0982	4.2318	2.1742	3.0722	2.5127	3.1191	2.5703		1.7670	4.9154	2.5186	4.4391	4.7793	3.0858	2.5270
H11	2.1681	2.7969	1.0982	4.2318	2.1742	2.5127	3.0722	2.5703	3.1191	1.7670		4.9154	2.5186	4.7793	4.4391	2.5270	3.0858
H12	3.5190	2.1928	4.7596	1.0957	6.0622	3.7929	3.7929	2.5186	2.5186	4.9154	4.9154		6.9322	1.7761	1.7761	6.2513	6.2513
H13	3.5190	4.7596	2.1928	6.0622	1.0957	3.7929	3.7929	4.9154	4.9154	2.5186	2.5186	6.9322		6.2513	6.2513	1.7761	1.7761
H14	2.8166	2.1843	4.2558	1.0964	5.2704	3.1388	2.5911	3.0858	2.5270	4.4391	4.7793	1.7761	6.2513		1.7749	5.4777	5.1822
H15	2.8166	2.1843	4.2558	1.0964	5.2704	2.5911	3.1388	2.5270	3.0858	4.7793	4.4391	1.7761	6.2513	1.7749		5.1822	5.4777
H16	2.8166	4.2558	2.1843	5.2704	1.0964	2.5911	3.1388	4.4391	4.7793	3.0858	2.5270	6.2513	1.7761	5.4777	5.1822		1.7749
H17	2.8166	4.2558	2.1843	5.2704	1.0964	3.1388	2.5911	4.7793	4.4391	2.5270	3.0858	6.2513	1.7761	5.1822	5.4777	1.7749

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.239	C1	C2	H8	109.077
C1	C2	H9	109.077	C1	C3	C5	112.239
C1	C3	H10	109.077	C1	C3	H11	109.077
C2	C1	C3	112.879	C2	C1	H6	109.175
C2	C1	H7	109.175	C2	C4	H12	111.206
C2	C4	H14	110.495	C2	C4	H15	110.495
C3	C1	H6	109.175	C3	C1	H7	109.175
C3	C5	H13	111.206	C3	C5	H16	110.495
C3	C5	H17	110.495	C4	C2	H8	109.593
C4	C2	H9	109.593	C5	C3	H10	109.593
C5	C3	H11	109.593	H6	C1	H7	107.097
H8	C2	H9	107.125	H10	C3	H11	107.125
H12	C4	H14	108.233	H12	C4	H15	108.233
H13	C5	H16	108.233	H13	C5	H17	108.233
H14	C4	H15	108.075	H16	C5	H17	108.075

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.350	-0.081
2	C	-0.377	0.068
3	C	-0.377	0.068
4	C	-0.551	-0.316
5	C	-0.551	-0.316
6	H	0.181	0.036
7	H	0.181	0.034
8	H	0.184	0.004
9	H	0.184	0.004
10	H	0.184	0.004
11	H	0.184	0.004
12	H	0.185	0.086
13	H	0.185	0.086
14	H	0.185	0.080
15	H	0.185	0.079
16	H	0.185	0.079
17	H	0.185	0.080

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	-0.028	0.028
CHELPG
AIM
ESP	0.007	0.000	-0.003	0.007

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.461	0.000	0.000
y	0.000	-35.367	0.000
z	0.000	0.000	-35.094

Traceless
	x	y	z
x	0.769	0.000	0.000
y	0.000	-0.589	0.000
z	0.000	0.000	-0.180

Polar
3z²-r²	-0.360
x²-y²	0.905
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	6.991	0.000	0.000
y	0.000	8.964	0.000
z	0.000	0.000	7.128

<r²> (average value of r²) Å²

<r²>	202.827
(<r²>)^1/2	14.242

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)