CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-35.497954
Energy at 298.15K	-35.510685
Nuclear repulsion energy	107.097080

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	2981	82.23
2	A₁	3007	2915	33.94
3	A₁	3002	2910	109.79
4	A₁	2984	2893	7.84
5	A₁	1524	1477	7.37
6	A₁	1507	1461	0.30
7	A₁	1495	1449	0.02
8	A₁	1420	1376	2.86
9	A₁	1363	1321	0.20
10	A₁	1152	1116	0.94
11	A₁	1029	998	0.61
12	A₁	863	836	0.77
13	A₁	388	376	0.00
14	A₁	173	168	0.00
15	A₂	3072	2978	0.00
16	A₂	3023	2930	0.00
17	A₂	1510	1464	0.00
18	A₂	1331	1290	0.00
19	A₂	1262	1224	0.00
20	A₂	987	957	0.00
21	A₂	758	735	0.00
22	A₂	240	232	0.00
23	A₂	107	104	0.00
24	B₁	3074	2980	204.08
25	B₁	3041	2948	47.73
26	B₁	3006	2914	0.30
27	B₁	1509	1463	14.06
28	B₁	1323	1283	0.99
29	B₁	1199	1162	0.00
30	B₁	860	834	0.79
31	B₁	724	702	3.54
32	B₁	231	224	0.00
33	B₁	113	109	0.01
34	B₂	3074	2980	46.88
35	B₂	3005	2914	60.89
36	B₂	2993	2902	0.90
37	B₂	1517	1470	1.49
38	B₂	1498	1452	0.84
39	B₂	1416	1373	0.88
40	B₂	1403	1360	1.98
41	B₂	1283	1244	4.91
42	B₂	1061	1029	1.10
43	B₂	1028	997	0.84
44	B₂	913	885	2.53
45	B₂	387	375	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34963.3 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 33893.4 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/CEP-121G*

A	B	C
0.56158	0.06332	0.06009

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.312
C2	0.000	1.293	-0.534
C3	0.000	-1.293	-0.534
C4	0.000	2.577	0.323
C5	0.000	-2.577	0.323
H6	0.881	0.000	0.975
H7	-0.881	0.000	0.975
H8	0.880	1.294	-1.196
H9	-0.880	1.294	-1.196
H10	-0.880	-1.294	-1.196
H11	0.880	-1.294	-1.196
H12	0.000	3.479	-0.305
H13	0.000	-3.479	-0.305
H14	-0.886	2.622	0.971
H15	0.886	2.622	0.971
H16	0.886	-2.622	0.971
H17	-0.886	-2.622	0.971

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5449	1.5449	2.5774	2.5774	1.1023	1.1023	2.1730	2.1730	2.1730	2.1730	3.5328	3.5328	2.8455	2.8455	2.8455	2.8455
C2	1.5449		2.5854	1.5441	3.9637	2.1734	2.1734	1.1011	1.1011	2.8112	2.8112	2.1978	4.7767	2.1951	2.1951	4.2870	4.2870
C3	1.5449	2.5854		3.9637	1.5441	2.1734	2.1734	2.8112	2.8112	1.1011	1.1011	4.7767	2.1978	4.2870	4.2870	2.1951	2.1951
C4	2.5774	1.5441	3.9637		5.1547	2.8007	2.8007	2.1742	2.1742	4.2504	4.2504	1.0983	6.0883	1.0990	1.0990	5.3145	5.3145
C5	2.5774	3.9637	1.5441	5.1547		2.8007	2.8007	4.2504	4.2504	2.1742	2.1742	6.0883	1.0983	5.3145	5.3145	1.0990	1.0990
H6	1.1023	2.1734	2.1734	2.8007	2.8007		1.7611	2.5271	3.0800	3.0800	2.5271	3.8098	3.8098	3.1622	2.6225	2.6225	3.1622
H7	1.1023	2.1734	2.1734	2.8007	2.8007	1.7611		3.0800	2.5271	2.5271	3.0800	3.8098	3.8098	2.6225	3.1622	3.1622	2.6225
H8	2.1730	1.1011	2.8112	2.1742	4.2504	2.5271	3.0800		1.7603	3.1297	2.5877	2.5181	4.9339	3.0951	2.5414	4.4756	4.8116
H9	2.1730	1.1011	2.8112	2.1742	4.2504	3.0800	2.5271	1.7603		2.5877	3.1297	2.5181	4.9339	2.5414	3.0951	4.8116	4.4756
H10	2.1730	2.8112	1.1011	4.2504	2.1742	3.0800	2.5271	3.1297	2.5877		1.7603	4.9339	2.5181	4.4756	4.8116	3.0951	2.5414
H11	2.1730	2.8112	1.1011	4.2504	2.1742	2.5271	3.0800	2.5877	3.1297	1.7603		4.9339	2.5181	4.8116	4.4756	2.5414	3.0951
H12	3.5328	2.1978	4.7767	1.0983	6.0883	3.8098	3.8098	2.5181	2.5181	4.9339	4.9339		6.9571	1.7738	1.7738	6.2957	6.2957
H13	3.5328	4.7767	2.1978	6.0883	1.0983	3.8098	3.8098	4.9339	4.9339	2.5181	2.5181	6.9571		6.2957	6.2957	1.7738	1.7738
H14	2.8455	2.1951	4.2870	1.0990	5.3145	3.1622	2.6225	3.0951	2.5414	4.4756	4.8116	1.7738	6.2957		1.7727	5.5364	5.2449
H15	2.8455	2.1951	4.2870	1.0990	5.3145	2.6225	3.1622	2.5414	3.0951	4.8116	4.4756	1.7738	6.2957	1.7727		5.2449	5.5364
H16	2.8455	4.2870	2.1951	5.3145	1.0990	2.6225	3.1622	4.4756	4.8116	3.0951	2.5414	6.2957	1.7738	5.5364	5.2449		1.7727
H17	2.8455	4.2870	2.1951	5.3145	1.0990	3.1622	2.6225	4.8116	4.4756	2.5414	3.0951	6.2957	1.7738	5.2449	5.5364	1.7727

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.102	C1	C2	H8	109.265
C1	C2	H9	109.265	C1	C3	C5	113.102
C1	C3	H10	109.265	C1	C3	H11	109.265
C2	C1	C3	113.595	C2	C1	H6	109.232
C2	C1	H7	109.232	C2	C4	H12	111.446
C2	C4	H14	111.184	C2	C4	H15	111.184
C3	C1	H6	109.232	C3	C1	H7	109.232
C3	C5	H13	111.446	C3	C5	H16	111.184
C3	C5	H17	111.184	C4	C2	H8	109.420
C4	C2	H9	109.420	C5	C3	H10	109.420
C5	C3	H11	109.420	H6	C1	H7	106.043
H8	C2	H9	106.130	H10	C3	H11	106.130
H12	C4	H14	107.663	H12	C4	H15	107.663
H13	C5	H16	107.663	H13	C5	H17	107.663
H14	C4	H15	107.511	H16	C5	H17	107.511

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	C	-0.223
3	C	-0.223
4	C	-0.519
5	C	-0.519
6	H	0.135
7	H	0.135
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.167
13	H	0.167
14	H	0.154
15	H	0.154
16	H	0.154
17	H	0.154

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	-0.088	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.697	0.000	0.000
y	0.000	-36.449	0.000
z	0.000	0.000	-35.834

Traceless
	x	y	z
x	1.444	0.000	0.000
y	0.000	-1.184	0.000
z	0.000	0.000	-0.261

Polar
3z²-r²	-0.522
x²-y²	1.752
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	8.305	0.000	0.000
y	0.000	10.748	0.000
z	0.000	0.000	8.642

<r²> (average value of r²) Å²

<r²>	170.060
(<r²>)^1/2	13.041

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)