CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-195.258403
Energy at 298.15K	-195.270776
Nuclear repulsion energy	180.728809

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3371	3119	6.50
2	A₁	3238	2996	20.60
3	A₁	3223	2982	0.29
4	A₁	3209	2969	1.59
5	A₁	1659	1534	3.08
6	A₁	1644	1521	0.09
7	A₁	1623	1501	0.05
8	A₁	1533	1418	0.37
9	A₁	1453	1345	0.02
10	A₁	1208	1118	2.23
11	A₁	1082	1001	0.03
12	A₁	918	849	1.95
13	A₁	393	364	0.01
14	A₁	179	165	0.14
15	A₂	3373	3121	0.00
16	A₂	3331	3082	0.00
17	A₂	1647	1524	0.00
18	A₂	1398	1293	0.00
19	A₂	1341	1241	0.00
20	A₂	1056	977	0.00
21	A₂	806	746	0.00
22	A₂	225	208	0.00
23	A₂	108	100	0.00
24	B₁	3374	3121	15.16
25	B₁	3344	3094	11.68
26	B₁	3320	3072	0.13
27	B₁	1647	1524	6.33
28	B₁	1391	1287	0.01
29	B₁	1278	1182	0.53
30	B₁	919	850	2.29
31	B₁	760	703	8.97
32	B₁	222	205	0.00
33	B₁	105	97	0.00
34	B₂	3371	3118	2.54
35	B₂	3232	2990	0.04
36	B₂	3209	2969	7.23
37	B₂	1655	1531	0.41
38	B₂	1629	1508	0.48
39	B₂	1531	1417	0.27
40	B₂	1492	1381	1.33
41	B₂	1365	1263	13.56
42	B₂	1117	1033	2.35
43	B₂	1087	1006	0.62
44	B₂	965	892	2.63
45	B₂	396	366	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37710.9 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 34890.1 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 BLYP/STO-3G

A	B	C
0.54414	0.06170	0.05854

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.335
C2	0.000	1.309	-0.540
C3	0.000	-1.309	-0.540
C4	0.000	2.613	0.332
C5	0.000	-2.613	0.332
H6	0.895	0.000	0.995
H7	-0.895	0.000	0.995
H8	0.895	1.308	-1.200
H9	-0.895	1.308	-1.200
H10	-0.895	-1.308	-1.200
H11	0.895	-1.308	-1.200
H12	0.000	3.514	-0.314
H13	0.000	-3.514	-0.314
H14	-0.898	2.650	0.981
H15	0.898	2.650	0.981
H16	0.898	-2.650	0.981
H17	-0.898	-2.650	0.981

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5747	1.5747	2.6132	2.6132	1.1122	1.1122	2.2066	2.2066	2.2066	2.2066	3.5737	3.5737	2.8720	2.8720	2.8720	2.8720
C2	1.5747		2.6175	1.5693	4.0178	2.2073	2.2073	1.1122	1.1122	2.8430	2.8430	2.2170	4.8283	2.2184	2.2184	4.3355	4.3355
C3	1.5747	2.6175		4.0178	1.5693	2.2073	2.2073	2.8430	2.8430	1.1122	1.1122	4.8283	2.2170	4.3355	4.3355	2.2184	2.2184
C4	2.6132	1.5693	4.0178		5.2263	2.8408	2.8408	2.2032	2.2032	4.3037	4.3037	1.1089	6.1614	1.1087	1.1087	5.3790	5.3790
C5	2.6132	4.0178	1.5693	5.2263		2.8408	2.8408	4.3037	4.3037	2.2032	2.2032	6.1614	1.1089	5.3790	5.3790	1.1087	1.1087
H6	1.1122	2.2073	2.2073	2.8408	2.8408		1.7909	2.5552	3.1202	3.1202	2.5552	3.8556	3.8556	3.2004	2.6505	2.6505	3.2004
H7	1.1122	2.2073	2.2073	2.8408	2.8408	1.7909		3.1202	2.5552	2.5552	3.1202	3.8556	3.8556	2.6505	3.2004	3.2004	2.6505
H8	2.2066	1.1122	2.8430	2.2032	4.3037	2.5552	3.1202		1.7906	3.1695	2.6152	2.5408	4.9836	3.1269	2.5614	4.5193	4.8622
H9	2.2066	1.1122	2.8430	2.2032	4.3037	3.1202	2.5552	1.7906		2.6152	3.1695	2.5408	4.9836	2.5614	3.1269	4.8622	4.5193
H10	2.2066	2.8430	1.1122	4.3037	2.2032	3.1202	2.5552	3.1695	2.6152		1.7906	4.9836	2.5408	4.5193	4.8622	3.1269	2.5614
H11	2.2066	2.8430	1.1122	4.3037	2.2032	2.5552	3.1202	2.6152	3.1695	1.7906		4.9836	2.5408	4.8622	4.5193	2.5614	3.1269
H12	3.5737	2.2170	4.8283	1.1089	6.1614	3.8556	3.8556	2.5408	2.5408	4.9836	4.9836		7.0284	1.7973	1.7973	6.3630	6.3630
H13	3.5737	4.8283	2.2170	6.1614	1.1089	3.8556	3.8556	4.9836	4.9836	2.5408	2.5408	7.0284		6.3630	6.3630	1.7973	1.7973
H14	2.8720	2.2184	4.3355	1.1087	5.3790	3.2004	2.6505	3.1269	2.5614	4.5193	4.8622	1.7973	6.3630		1.7963	5.5971	5.3010
H15	2.8720	2.2184	4.3355	1.1087	5.3790	2.6505	3.2004	2.5614	3.1269	4.8622	4.5193	1.7973	6.3630	1.7963		5.3010	5.5971
H16	2.8720	4.3355	2.2184	5.3790	1.1087	2.6505	3.2004	4.5193	4.8622	3.1269	2.5614	6.3630	1.7973	5.5971	5.3010		1.7963
H17	2.8720	4.3355	2.2184	5.3790	1.1087	3.2004	2.6505	4.8622	4.5193	2.5614	3.1269	6.3630	1.7973	5.3010	5.5971	1.7963

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.439	C1	C2	H8	109.213
C1	C2	H9	109.213	C1	C3	C5	112.439
C1	C3	H10	109.213	C1	C3	H11	109.213
C2	C1	C3	112.431	C2	C1	H6	109.258
C2	C1	H7	109.258	C2	C4	H12	110.574
C2	C4	H14	110.693	C2	C4	H15	110.693
C3	C1	H6	109.258	C3	C1	H7	109.258
C3	C5	H13	110.574	C3	C5	H16	110.693
C3	C5	H17	110.693	C4	C2	H8	109.312
C4	C2	H9	109.312	C5	C3	H10	109.312
C5	C3	H11	109.312	H6	C1	H7	107.240
H8	C2	H9	107.213	H10	C3	H11	107.213
H12	C4	H14	108.286	H12	C4	H15	108.286
H13	C5	H16	108.286	H13	C5	H17	108.286
H14	C4	H15	108.218	H16	C5	H17	108.218

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.126
2	C	-0.125
3	C	-0.125
4	C	-0.212
5	C	-0.212
6	H	0.064
7	H	0.064
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.065
12	H	0.070
13	H	0.070
14	H	0.069
15	H	0.069
16	H	0.069
17	H	0.069

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	-0.019	0.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.093	0.000	0.000
y	0.000	-32.905	0.000
z	0.000	0.000	-32.488

Traceless
	x	y	z
x	0.603	0.000	0.000
y	0.000	-0.614	0.000
z	0.000	0.000	0.011

Polar
3z²-r²	0.021
x²-y²	0.811
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	3.899	0.000	0.000
y	0.000	5.072	0.000
z	0.000	0.000	3.966

<r²> (average value of r²) Å²

<r²>	207.760
(<r²>)^1/2	14.414

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: BLYP/STO-3G

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)