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	-196.717755
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	2992	46.79
2	A₁	3046	2930	67.99
3	A₁	3044	2928	16.28
4	A₁	3027	2912	1.76
5	A₁	1576	1516	9.77
6	A₁	1562	1503	0.26
7	A₁	1547	1488	0.03
8	A₁	1462	1406	4.76
9	A₁	1399	1346	0.57
10	A₁	1179	1135	2.07
11	A₁	1024	985	0.30
12	A₁	882	849	1.64
13	A₁	399	384	0.01
14	A₁	181	174	0.08
15	A₂	3109	2991	0.00
16	A₂	3065	2949	0.00
17	A₂	1568	1509	0.00
18	A₂	1375	1323	0.00
19	A₂	1310	1260	0.00
20	A₂	1042	1003	0.00
21	A₂	792	762	0.00
22	A₂	250	241	0.00
23	A₂	118	114	0.00
24	B₁	3113	2995	126.97
25	B₁	3084	2967	13.55
26	B₁	3049	2933	0.04
27	B₁	1568	1508	16.18
28	B₁	1371	1319	0.37
29	B₁	1238	1191	0.51
30	B₁	904	870	2.65
31	B₁	752	723	6.96
32	B₁	244	235	0.00
33	B₁	118	113	0.00
34	B₂	3109	2991	28.52
35	B₂	3044	2929	36.69
36	B₂	3037	2921	0.09
37	B₂	1571	1511	2.74
38	B₂	1551	1492	0.62
39	B₂	1464	1408	3.78
40	B₂	1404	1351	1.78
41	B₂	1339	1288	0.37
42	B₂	1083	1042	8.24
43	B₂	1038	999	1.43
44	B₂	920	885	2.33
45	B₂	404	389	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35735.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34377.8 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
1	C	-0.350
2	C	-0.377
3	C	-0.377
4	C	-0.551
5	C	-0.551
6	H	0.181
7	H	0.181
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.184
12	H	0.185
13	H	0.185
14	H	0.185
15	H	0.185
16	H	0.185
17	H	0.185

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

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)