CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-34.427409
Energy at 298.15K	-34.440490
Nuclear repulsion energy	107.618314

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	2938	137.22
2	A₁	3218	2889	23.34
3	A₁	3208	2880	161.43
4	A₁	3199	2872	5.54
5	A₁	1637	1470	4.27
6	A₁	1623	1458	0.29
7	A₁	1615	1450	0.44
8	A₁	1552	1393	1.30
9	A₁	1484	1332	0.00
10	A₁	1252	1124	0.98
11	A₁	1113	999	0.44
12	A₁	934	839	0.55
13	A₁	417	375	0.00
14	A₁	188	169	0.00
15	A₂	3275	2941	0.00
16	A₂	3238	2908	0.00
17	A₂	1626	1460	0.00
18	A₂	1442	1295	0.00
19	A₂	1369	1229	0.00
20	A₂	1061	953	0.00
21	A₂	801	719	0.00
22	A₂	264	237	0.00
23	A₂	114	103	0.00
24	B₁	3282	2947	357.37
25	B₁	3253	2922	18.52
26	B₁	3221	2893	0.62
27	B₁	1625	1459	11.22
28	B₁	1431	1285	0.90
29	B₁	1287	1156	0.07
30	B₁	913	820	0.59
31	B₁	759	682	2.10
32	B₁	256	230	0.00
33	B₁	120	108	0.01
34	B₂	3271	2937	56.24
35	B₂	3211	2884	45.63
36	B₂	3201	2875	42.25
37	B₂	1634	1468	0.37
38	B₂	1616	1451	0.40
39	B₂	1563	1403	1.30
40	B₂	1536	1380	0.29
41	B₂	1392	1250	8.26
42	B₂	1147	1030	0.25
43	B₂	1115	1001	0.17
44	B₂	986	885	1.77
45	B₂	417	375	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37568.0 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 33736.0 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 HF/CEP-31G*

A	B	C
0.56316	0.06402	0.06070

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.311
C2	0.000	1.286	-0.537
C3	0.000	-1.286	-0.537
C4	0.000	2.563	0.325
C5	0.000	-2.563	0.325
H6	0.876	0.000	0.967
H7	-0.876	0.000	0.967
H8	0.876	1.290	-1.191
H9	-0.876	1.290	-1.191
H10	-0.876	-1.290	-1.191
H11	0.876	-1.290	-1.191
H12	0.000	3.461	-0.297
H13	0.000	-3.461	-0.297
H14	-0.883	2.602	0.969
H15	0.883	2.602	0.969
H16	0.883	-2.602	0.969
H17	-0.883	-2.602	0.969

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5403	1.5403	2.5634	2.5634	1.0946	1.0946	2.1644	2.1644	2.1644	2.1644	3.5140	3.5140	2.8250	2.8250	2.8250	2.8250
C2	1.5403		2.5728	1.5405	3.9450	2.1639	2.1639	1.0935	1.0935	2.7984	2.7984	2.1878	4.7534	2.1851	2.1851	4.2617	4.2617
C3	1.5403	2.5728		3.9450	1.5405	2.1639	2.1639	2.7984	2.7984	1.0935	1.0935	4.7534	2.1878	4.2617	4.2617	2.1851	2.1851
C4	2.5634	1.5405	3.9450		5.1267	2.7839	2.7839	2.1650	2.1650	4.2320	4.2320	1.0921	6.0564	1.0929	1.0929	5.2793	5.2793
C5	2.5634	3.9450	1.5405	5.1267		2.7839	2.7839	4.2320	4.2320	2.1650	2.1650	6.0564	1.0921	5.2793	5.2793	1.0929	1.0929
H6	1.0946	2.1639	2.1639	2.7839	2.7839		1.7525	2.5133	3.0640	3.0640	2.5133	3.7873	3.7873	3.1404	2.6017	2.6017	3.1404
H7	1.0946	2.1639	2.1639	2.7839	2.7839	1.7525		3.0640	2.5133	2.5133	3.0640	3.7873	3.7873	2.6017	3.1404	3.1404	2.6017
H8	2.1644	1.0935	2.7984	2.1650	4.2320	2.5133	3.0640		1.7527	3.1184	2.5792	2.5063	4.9127	3.0785	2.5266	4.4502	4.7852
H9	2.1644	1.0935	2.7984	2.1650	4.2320	3.0640	2.5133	1.7527		2.5792	3.1184	2.5063	4.9127	2.5266	3.0785	4.7852	4.4502
H10	2.1644	2.7984	1.0935	4.2320	2.1650	3.0640	2.5133	3.1184	2.5792		1.7527	4.9127	2.5063	4.4502	4.7852	3.0785	2.5266
H11	2.1644	2.7984	1.0935	4.2320	2.1650	2.5133	3.0640	2.5792	3.1184	1.7527		4.9127	2.5063	4.7852	4.4502	2.5266	3.0785
H12	3.5140	2.1878	4.7534	1.0921	6.0564	3.7873	3.7873	2.5063	2.5063	4.9127	4.9127		6.9220	1.7661	1.7661	6.2560	6.2560
H13	3.5140	4.7534	2.1878	6.0564	1.0921	3.7873	3.7873	4.9127	4.9127	2.5063	2.5063	6.9220		6.2560	6.2560	1.7661	1.7661
H14	2.8250	2.1851	4.2617	1.0929	5.2793	3.1404	2.6017	3.0785	2.5266	4.4502	4.7852	1.7661	6.2560		1.7650	5.4946	5.2034
H15	2.8250	2.1851	4.2617	1.0929	5.2793	2.6017	3.1404	2.5266	3.0785	4.7852	4.4502	1.7661	6.2560	1.7650		5.2034	5.4946
H16	2.8250	4.2617	2.1851	5.2793	1.0929	2.6017	3.1404	4.4502	4.7852	3.0785	2.5266	6.2560	1.7661	5.4946	5.2034		1.7650
H17	2.8250	4.2617	2.1851	5.2793	1.0929	3.1404	2.6017	4.7852	4.4502	2.5266	3.0785	6.2560	1.7661	5.2034	5.4946	1.7650

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.620	C1	C2	H8	109.355
C1	C2	H9	109.355	C1	C3	C5	112.620
C1	C3	H10	109.355	C1	C3	H11	109.355
C2	C1	C3	113.257	C2	C1	H6	109.247
C2	C1	H7	109.247	C2	C4	H12	111.270
C2	C4	H14	111.005	C2	C4	H15	111.005
C3	C1	H6	109.247	C3	C1	H7	109.247
C3	C5	H13	111.270	C3	C5	H16	111.005
C3	C5	H17	111.005	C4	C2	H8	109.395
C4	C2	H9	109.395	C5	C3	H10	109.395
C5	C3	H11	109.395	H6	C1	H7	106.362
H8	C2	H9	106.537	H10	C3	H11	106.537
H12	C4	H14	107.852	H12	C4	H15	107.852
H13	C5	H16	107.852	H13	C5	H17	107.852
H14	C4	H15	107.700	H16	C5	H17	107.700

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.270
2	C	-0.091
3	C	-0.091
4	C	-0.297
5	C	-0.297
6	H	0.070
7	H	0.070
8	H	0.070
9	H	0.070
10	H	0.070
11	H	0.070
12	H	0.134
13	H	0.134
14	H	0.090
15	H	0.090
16	H	0.090
17	H	0.090

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	-0.074	0.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.974	0.000	0.000
y	0.000	-36.394	0.000
z	0.000	0.000	-35.323

Traceless
	x	y	z
x	1.884	0.000	0.000
y	0.000	-1.746	0.000
z	0.000	0.000	-0.139

Polar
3z²-r²	-0.278
x²-y²	2.420
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	6.795	0.000	0.000
y	0.000	9.107	0.000
z	0.000	0.000	7.112

<r²> (average value of r²) Å²

<r²>	168.219
(<r²>)^1/2	12.970

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/CEP-31G*

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)