CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-196.383831
Energy at 298.15K	-196.397005
Nuclear repulsion energy	185.141897

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	2922	89.29
2	A₁	3156	2867	0.81
3	A₁	3151	2863	133.98
4	A₁	3136	2849	8.05
5	A₁	1630	1481	6.30
6	A₁	1613	1466	0.65
7	A₁	1607	1460	0.20
8	A₁	1539	1398	2.66
9	A₁	1486	1350	0.01
10	A₁	1253	1138	0.83
11	A₁	1106	1005	0.38
12	A₁	935	849	0.58
13	A₁	421	382	0.00
14	A₁	191	174	0.00
15	A₂	3212	2919	0.00
16	A₂	3167	2877	0.00
17	A₂	1615	1467	0.00
18	A₂	1439	1307	0.00
19	A₂	1370	1245	0.00
20	A₂	1064	967	0.00
21	A₂	819	744	0.00
22	A₂	269	245	0.00
23	A₂	112	101	0.00
24	B₁	3217	2923	231.17
25	B₁	3186	2894	27.83
26	B₁	3152	2863	0.15
27	B₁	1614	1467	12.63
28	B₁	1432	1301	0.75
29	B₁	1308	1188	0.01
30	B₁	929	844	0.69
31	B₁	781	709	2.24
32	B₁	259	235	0.01
33	B₁	121	110	0.00
34	B₂	3215	2921	48.82
35	B₂	3153	2865	50.77
36	B₂	3143	2855	5.92
37	B₂	1623	1474	0.92
38	B₂	1606	1459	0.79
39	B₂	1543	1402	2.29
40	B₂	1530	1390	0.17
41	B₂	1398	1271	3.67
42	B₂	1144	1039	0.74
43	B₂	1113	1011	0.33
44	B₂	982	892	1.68
45	B₂	424	385	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37190.2 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33787.3 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/6-311G**

A	B	C
0.57483	0.06464	0.06137

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.279	-0.522
C3	0.000	-1.279	-0.522
C4	0.000	2.551	0.323
C5	0.000	-2.551	0.323
H6	0.872	0.000	0.970
H7	-0.872	0.000	0.970
H8	0.871	1.280	-1.175
H9	-0.871	1.280	-1.175
H10	-0.871	-1.280	-1.175
H11	0.871	-1.280	-1.175
H12	0.000	3.440	-0.302
H13	0.000	-3.440	-0.302
H14	-0.878	2.596	0.963
H15	0.878	2.596	0.963
H16	0.878	-2.596	0.963
H17	-0.878	-2.596	0.963

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5288	1.5288	2.5512	2.5512	1.0898	1.0898	2.1494	2.1494	2.1494	2.1494	3.4946	3.4946	2.8160	2.8160	2.8160	2.8160
C2	1.5288		2.5573	1.5278	3.9221	2.1496	2.1496	1.0887	1.0887	2.7807	2.7807	2.1721	4.7234	2.1708	2.1708	4.2417	4.2417
C3	1.5288	2.5573		3.9221	1.5278	2.1496	2.1496	2.7807	2.7807	1.0887	1.0887	4.7234	2.1721	4.2417	4.2417	2.1708	2.1708
C4	2.5512	1.5278	3.9221		5.1025	2.7725	2.7725	2.1494	2.1494	4.2050	4.2050	1.0862	6.0233	1.0871	1.0871	5.2609	5.2609
C5	2.5512	3.9221	1.5278	5.1025		2.7725	2.7725	4.2050	4.2050	2.1494	2.1494	6.0233	1.0862	5.2609	5.2609	1.0871	1.0871
H6	1.0898	2.1496	2.1496	2.7725	2.7725		1.7434	2.4977	3.0457	3.0457	2.4977	3.7693	3.7693	3.1307	2.5963	2.5963	3.1307
H7	1.0898	2.1496	2.1496	2.7725	2.7725	1.7434		3.0457	2.4977	2.4977	3.0457	3.7693	3.7693	2.5963	3.1307	3.1307	2.5963
H8	2.1494	1.0887	2.7807	2.1494	4.2050	2.4977	3.0457		1.7424	3.0967	2.5600	2.4870	4.8781	3.0599	2.5108	4.4269	4.7598
H9	2.1494	1.0887	2.7807	2.1494	4.2050	3.0457	2.4977	1.7424		2.5600	3.0967	2.4870	4.8781	2.5108	3.0599	4.7598	4.4269
H10	2.1494	2.7807	1.0887	4.2050	2.1494	3.0457	2.4977	3.0967	2.5600		1.7424	4.8781	2.4870	4.4269	4.7598	3.0599	2.5108
H11	2.1494	2.7807	1.0887	4.2050	2.1494	2.4977	3.0457	2.5600	3.0967	1.7424		4.8781	2.4870	4.7598	4.4269	2.5108	3.0599
H12	3.4946	2.1721	4.7234	1.0862	6.0233	3.7693	3.7693	2.4870	2.4870	4.8781	4.8781		6.8792	1.7555	1.7555	6.2291	6.2291
H13	3.4946	4.7234	2.1721	6.0233	1.0862	3.7693	3.7693	4.8781	4.8781	2.4870	2.4870	6.8792		6.2291	6.2291	1.7555	1.7555
H14	2.8160	2.1708	4.2417	1.0871	5.2609	3.1307	2.5963	3.0599	2.5108	4.4269	4.7598	1.7555	6.2291		1.7555	5.4813	5.1926
H15	2.8160	2.1708	4.2417	1.0871	5.2609	2.5963	3.1307	2.5108	3.0599	4.7598	4.4269	1.7555	6.2291	1.7555		5.1926	5.4813
H16	2.8160	4.2417	2.1708	5.2609	1.0871	2.5963	3.1307	4.4269	4.7598	3.0599	2.5108	6.2291	1.7555	5.4813	5.1926		1.7555
H17	2.8160	4.2417	2.1708	5.2609	1.0871	3.1307	2.5963	4.7598	4.4269	2.5108	3.0599	6.2291	1.7555	5.1926	5.4813	1.7555

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.165	C1	C2	H8	109.253
C1	C2	H9	109.253	C1	C3	C5	113.165
C1	C3	H10	109.253	C1	C3	H11	109.253
C2	C1	C3	113.522	C2	C1	H6	109.205
C2	C1	H7	109.205	C2	C4	H12	111.271
C2	C4	H14	111.111	C2	C4	H15	111.111
C3	C1	H6	109.205	C3	C1	H7	109.205
C3	C5	H13	111.271	C3	C5	H16	111.111
C3	C5	H17	111.111	C4	C2	H8	109.318
C4	C2	H9	109.318	C5	C3	H10	109.318
C5	C3	H11	109.318	H6	C1	H7	106.243
H8	C2	H9	106.305	H10	C3	H11	106.305
H12	C4	H14	107.745	H12	C4	H15	107.745
H13	C5	H16	107.745	H13	C5	H17	107.745
H14	C4	H15	107.687	H16	C5	H17	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.179
2	C	-0.195
3	C	-0.195
4	C	-0.232
5	C	-0.232
6	H	0.085
7	H	0.085
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.090
13	H	0.090
14	H	0.085
15	H	0.085
16	H	0.085
17	H	0.085

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	-0.076	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.751	0.000	0.000
y	0.000	-36.360	0.000
z	0.000	0.000	-35.795

Traceless
	x	y	z
x	1.326	0.000	0.000
y	0.000	-1.087	0.000
z	0.000	0.000	-0.239

Polar
3z²-r²	-0.479
x²-y²	1.609
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	7.602	0.000	0.000
y	0.000	9.690	0.000
z	0.000	0.000	7.919

<r²> (average value of r²) Å²

<r²>	201.218
(<r²>)^1/2	14.185

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/6-311G**

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)