CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-197.648991
Energy at 298.15K	-197.661790
Nuclear repulsion energy	185.191871

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3001	43.78
2	A₁	3058	2920	32.18
3	A₁	3052	2914	74.95
4	A₁	3034	2897	5.98
5	A₁	1520	1451	5.62
6	A₁	1504	1436	0.13
7	A₁	1493	1426	0.00
8	A₁	1421	1356	2.89
9	A₁	1366	1304	0.05
10	A₁	1169	1116	1.10
11	A₁	1069	1021	0.67
12	A₁	880	840	1.42
13	A₁	396	379	0.01
14	A₁	170	162	0.01
15	A₂	3136	2994	0.00
16	A₂	3085	2946	0.00
17	A₂	1506	1438	0.00
18	A₂	1331	1271	0.00
19	A₂	1266	1209	0.00
20	A₂	992	947	0.00
21	A₂	762	727	0.00
22	A₂	247	236	0.00
23	A₂	113	108	0.00
24	B₁	3137	2995	104.75
25	B₁	3099	2959	52.98
26	B₁	3065	2927	0.39
27	B₁	1505	1437	13.44
28	B₁	1325	1265	0.71
29	B₁	1206	1152	0.14
30	B₁	863	824	1.75
31	B₁	732	699	4.85
32	B₁	241	230	0.00
33	B₁	114	108	0.01
34	B₂	3143	3001	28.62
35	B₂	3058	2919	42.63
36	B₂	3046	2908	0.00
37	B₂	1514	1445	1.39
38	B₂	1494	1427	0.70
39	B₂	1417	1353	2.59
40	B₂	1412	1348	0.35
41	B₂	1282	1224	3.94
42	B₂	1095	1046	0.54
43	B₂	1050	1002	2.24
44	B₂	941	899	3.32
45	B₂	385	368	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35416.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 33816.1 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 B1B95/6-31G**

A	B	C
0.57197	0.06502	0.06170

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.275	-0.521
C3	0.000	-1.275	-0.521
C4	0.000	2.542	0.323
C5	0.000	-2.542	0.323
H6	0.876	0.000	0.976
H7	-0.876	0.000	0.976
H8	0.875	1.273	-1.182
H9	-0.875	1.273	-1.182
H10	-0.875	-1.273	-1.182
H11	0.875	-1.273	-1.182
H12	0.000	3.441	-0.299
H13	0.000	-3.441	-0.299
H14	-0.882	2.586	0.968
H15	0.882	2.586	0.968
H16	0.882	-2.586	0.968
H17	-0.882	-2.586	0.968

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5243	1.5243	2.5425	2.5425	1.0978	1.0978	2.1500	2.1500	2.1500	2.1500	3.4952	3.4952	2.8094	2.8094	2.8094	2.8094
C2	1.5243		2.5503	1.5225	3.9098	2.1527	2.1527	1.0965	1.0965	2.7737	2.7737	2.1771	4.7213	2.1713	2.1713	4.2313	4.2313
C3	1.5243	2.5503		3.9098	1.5225	2.1527	2.1527	2.7737	2.7737	1.0965	1.0965	4.7213	2.1771	4.2313	4.2313	2.1713	2.1713
C4	2.5425	1.5225	3.9098		5.0850	2.7673	2.7673	2.1543	2.1543	4.1933	4.1933	1.0927	6.0157	1.0939	1.0939	5.2436	5.2436
C5	2.5425	3.9098	1.5225	5.0850		2.7673	2.7673	4.1933	4.1933	2.1543	2.1543	6.0157	1.0927	5.2436	5.2436	1.0939	1.0939
H6	1.0978	2.1527	2.1527	2.7673	2.7673		1.7515	2.5049	3.0563	3.0563	2.5049	3.7727	3.7727	3.1266	2.5859	2.5859	3.1266
H7	1.0978	2.1527	2.1527	2.7673	2.7673	1.7515		3.0563	2.5049	2.5049	3.0563	3.7727	3.7727	2.5859	3.1266	3.1266	2.5859
H8	2.1500	1.0965	2.7737	2.1543	4.1933	2.5049	3.0563		1.7505	3.0892	2.5453	2.4992	4.8747	3.0716	2.5195	4.4172	4.7538
H9	2.1500	1.0965	2.7737	2.1543	4.1933	3.0563	2.5049	1.7505		2.5453	3.0892	2.4992	4.8747	2.5195	3.0716	4.7538	4.4172
H10	2.1500	2.7737	1.0965	4.1933	2.1543	3.0563	2.5049	3.0892	2.5453		1.7505	4.8747	2.4992	4.4172	4.7538	3.0716	2.5195
H11	2.1500	2.7737	1.0965	4.1933	2.1543	2.5049	3.0563	2.5453	3.0892	1.7505		4.8747	2.4992	4.7538	4.4172	2.5195	3.0716
H12	3.4952	2.1771	4.7213	1.0927	6.0157	3.7727	3.7727	2.4992	2.4992	4.8747	4.8747		6.8819	1.7652	1.7652	6.2216	6.2216
H13	3.4952	4.7213	2.1771	6.0157	1.0927	3.7727	3.7727	4.8747	4.8747	2.4992	2.4992	6.8819		6.2216	6.2216	1.7652	1.7652
H14	2.8094	2.1713	4.2313	1.0939	5.2436	3.1266	2.5859	3.0716	2.5195	4.4172	4.7538	1.7652	6.2216		1.7634	5.4642	5.1718
H15	2.8094	2.1713	4.2313	1.0939	5.2436	2.5859	3.1266	2.5195	3.0716	4.7538	4.4172	1.7652	6.2216	1.7634		5.1718	5.4642
H16	2.8094	4.2313	2.1713	5.2436	1.0939	2.5859	3.1266	4.4172	4.7538	3.0716	2.5195	6.2216	1.7652	5.4642	5.1718		1.7634
H17	2.8094	4.2313	2.1713	5.2436	1.0939	3.1266	2.5859	4.7538	4.4172	2.5195	3.0716	6.2216	1.7652	5.1718	5.4642	1.7634

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.127	C1	C2	H8	109.154
C1	C2	H9	109.154	C1	C3	C5	113.127
C1	C3	H10	109.154	C1	C3	H11	109.154
C2	C1	C3	113.557	C2	C1	H6	109.290
C2	C1	H7	109.290	C2	C4	H12	111.658
C2	C4	H14	111.117	C2	C4	H15	111.117
C3	C1	H6	109.290	C3	C1	H7	109.290
C3	C5	H13	111.658	C3	C5	H16	111.117
C3	C5	H17	111.117	C4	C2	H8	109.615
C4	C2	H9	109.615	C5	C3	H10	109.615
C5	C3	H11	109.615	H6	C1	H7	105.836
H8	C2	H9	105.920	H10	C3	H11	105.920
H12	C4	H14	107.666	H12	C4	H15	107.666
H13	C5	H16	107.666	H13	C5	H17	107.666
H14	C4	H15	107.422	H16	C5	H17	107.422

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	-0.221
3	C	-0.221
4	C	-0.362
5	C	-0.362
6	H	0.107
7	H	0.107
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.117
13	H	0.117
14	H	0.118
15	H	0.118
16	H	0.118
17	H	0.118

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	-0.049	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.033	0.000	0.000
y	0.000	-35.086	0.000
z	0.000	0.000	-34.735

Traceless
	x	y	z
x	0.877	0.000	0.000
y	0.000	-0.702	0.000
z	0.000	0.000	-0.175

Polar
3z²-r²	-0.350
x²-y²	1.052
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	7.457	0.000	0.000
y	0.000	9.613	0.000
z	0.000	0.000	7.678

<r²> (average value of r²) Å²

<r²>	199.840
(<r²>)^1/2	14.136

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)