CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-35.428903
Energy at 298.15K	-35.441614
Nuclear repulsion energy	106.444497

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3106	3008	119.49
2	A₁	3025	2930	11.97
3	A₁	3022	2926	163.95
4	A₁	3008	2913	6.99
5	A₁	1523	1475	17.06
6	A₁	1509	1461	0.33
7	A₁	1500	1452	0.01
8	A₁	1424	1379	6.96
9	A₁	1366	1323	0.02
10	A₁	1162	1125	2.83
11	A₁	1053	1019	0.42
12	A₁	871	843	2.45
13	A₁	390	378	0.00
14	A₁	173	167	0.09
15	A₂	3107	3009	0.00
16	A₂	3057	2961	0.00
17	A₂	1509	1462	0.00
18	A₂	1325	1283	0.00
19	A₂	1263	1223	0.00
20	A₂	995	964	0.00
21	A₂	764	740	0.00
22	A₂	230	223	0.00
23	A₂	104	101	0.00
24	B₁	3112	3014	316.27
25	B₁	3078	2981	36.95
26	B₁	3036	2940	0.05
27	B₁	1509	1461	19.99
28	B₁	1317	1275	0.39
29	B₁	1189	1151	0.71
30	B₁	864	836	3.04
31	B₁	728	705	9.94
32	B₁	223	216	0.01
33	B₁	110	106	0.01
34	B₂	3105	3007	56.51
35	B₂	3023	2927	63.72
36	B₂	3015	2919	10.89
37	B₂	1517	1469	2.52
38	B₂	1502	1455	1.14
39	B₂	1424	1379	5.20
40	B₂	1395	1351	1.70
41	B₂	1297	1256	0.61
42	B₂	1088	1054	2.60
43	B₂	1040	1007	5.15
44	B₂	928	898	5.32
45	B₂	388	376	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35185.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 34073.4 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-31G

A	B	C
0.55025	0.06271	0.05946

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
C2	0.000	1.300	-0.543
C3	0.000	-1.300	-0.543
C4	0.000	2.590	0.328
C5	0.000	-2.590	0.328
H6	0.887	0.000	0.979
H7	-0.887	0.000	0.979
H8	0.887	1.301	-1.206
H9	-0.887	1.301	-1.206
H10	-0.887	-1.301	-1.206
H11	0.887	-1.301	-1.206
H12	0.000	3.501	-0.297
H13	0.000	-3.501	-0.297
H14	-0.893	2.625	0.980
H15	0.893	2.625	0.980
H16	0.893	-2.625	0.980
H17	-0.893	-2.625	0.980

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5569	1.5569	2.5896	2.5896	1.1088	1.1088	2.1880	2.1880	2.1880	2.1880	3.5537	3.5537	2.8518	2.8518	2.8518	2.8518
C2	1.5569		2.6007	1.5558	3.9863	2.1891	2.1891	1.1076	1.1076	2.8272	2.8272	2.2143	4.8076	2.2070	2.2070	4.3041	4.3041
C3	1.5569	2.6007		3.9863	1.5558	2.1891	2.1891	2.8272	2.8272	1.1076	1.1076	4.8076	2.2143	4.3041	4.3041	2.2070	2.2070
C4	2.5896	1.5558	3.9863		5.1792	2.8135	2.8135	2.1913	2.1913	4.2750	4.2750	1.1050	6.1225	1.1059	1.1059	5.3306	5.3306
C5	2.5896	3.9863	1.5558	5.1792		2.8135	2.8135	4.2750	4.2750	2.1913	2.1913	6.1225	1.1050	5.3306	5.3306	1.1059	1.1059
H6	1.1088	2.1891	2.1891	2.8135	2.8135		1.7743	2.5424	3.1003	3.1003	2.5424	3.8301	3.8301	3.1716	2.6251	2.6251	3.1716
H7	1.1088	2.1891	2.1891	2.8135	2.8135	1.7743		3.1003	2.5424	2.5424	3.1003	3.8301	3.8301	2.6251	3.1716	3.1716	2.6251
H8	2.1880	1.1076	2.8272	2.1913	4.2750	2.5424	3.1003		1.7743	3.1490	2.6015	2.5406	4.9669	3.1146	2.5559	4.4935	4.8331
H9	2.1880	1.1076	2.8272	2.1913	4.2750	3.1003	2.5424	1.7743		2.6015	3.1490	2.5406	4.9669	2.5559	3.1146	4.8331	4.4935
H10	2.1880	2.8272	1.1076	4.2750	2.1913	3.1003	2.5424	3.1490	2.6015		1.7743	4.9669	2.5406	4.4935	4.8331	3.1146	2.5559
H11	2.1880	2.8272	1.1076	4.2750	2.1913	2.5424	3.1003	2.6015	3.1490	1.7743		4.9669	2.5406	4.8331	4.4935	2.5559	3.1146
H12	3.5537	2.2143	4.8076	1.1050	6.1225	3.8301	3.8301	2.5406	2.5406	4.9669	4.9669		7.0019	1.7872	1.7872	6.3210	6.3210
H13	3.5537	4.8076	2.2143	6.1225	1.1050	3.8301	3.8301	4.9669	4.9669	2.5406	2.5406	7.0019		6.3210	6.3210	1.7872	1.7872
H14	2.8518	2.2070	4.3041	1.1059	5.3306	3.1716	2.6251	3.1146	2.5559	4.4935	4.8331	1.7872	6.3210		1.7852	5.5455	5.2502
H15	2.8518	2.2070	4.3041	1.1059	5.3306	2.6251	3.1716	2.5559	3.1146	4.8331	4.4935	1.7872	6.3210	1.7852		5.2502	5.5455
H16	2.8518	4.3041	2.2070	5.3306	1.1059	2.6251	3.1716	4.4935	4.8331	3.1146	2.5559	6.3210	1.7872	5.5455	5.2502		1.7852
H17	2.8518	4.3041	2.2070	5.3306	1.1059	3.1716	2.6251	4.8331	4.4935	2.5559	3.1146	6.3210	1.7872	5.2502	5.5455	1.7852

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.597	C1	C2	H8	109.241
C1	C2	H9	109.241	C1	C3	C5	112.597
C1	C3	H10	109.241	C1	C3	H11	109.241
C2	C1	C3	113.279	C2	C1	H6	109.260
C2	C1	H7	109.260	C2	C4	H12	111.523
C2	C4	H14	110.893	C2	C4	H15	110.893
C3	C1	H6	109.260	C3	C1	H7	109.260
C3	C5	H13	111.523	C3	C5	H16	110.893
C3	C5	H17	110.893	C4	C2	H8	109.565
C4	C2	H9	109.565	C5	C3	H10	109.565
C5	C3	H11	109.565	H6	C1	H7	106.281
H8	C2	H9	106.443	H10	C3	H11	106.443
H12	C4	H14	107.868	H12	C4	H15	107.868
H13	C5	H16	107.868	H13	C5	H17	107.868
H14	C4	H15	107.634	H16	C5	H17	107.634

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.296
2	C	-0.159
3	C	-0.159
4	C	-0.411
5	C	-0.411
6	H	0.100
7	H	0.100
8	H	0.104
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.160
13	H	0.160
14	H	0.125
15	H	0.125
16	H	0.125
17	H	0.125

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	-0.056	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.666	0.000	0.000
y	0.000	-35.676	0.000
z	0.000	0.000	-34.810

Traceless
	x	y	z
x	1.577	0.000	0.000
y	0.000	-1.438	0.000
z	0.000	0.000	-0.139

Polar
3z²-r²	-0.278
x²-y²	2.010
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	6.974	0.000	0.000
y	0.000	9.676	0.000
z	0.000	0.000	7.341

<r²> (average value of r²) Å²

<r²>	170.976
(<r²>)^1/2	13.076

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/CEP-31G

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)