CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-196.405179
Energy at 298.15K	-196.418006
Nuclear repulsion energy	183.111621

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	3024	40.04
2	A₁	2978	2951	59.85
3	A₁	2975	2948	24.17
4	A₁	2957	2930	1.98
5	A₁	1527	1513	10.74
6	A₁	1512	1498	1.18
7	A₁	1496	1483	0.03
8	A₁	1410	1398	5.97
9	A₁	1349	1337	0.56
10	A₁	1147	1137	2.30
11	A₁	1018	1009	0.38
12	A₁	864	856	2.17
13	A₁	393	389	0.01
14	A₁	175	173	0.08
15	A₂	3050	3022	0.00
16	A₂	3003	2976	0.00
17	A₂	1521	1507	0.00
18	A₂	1333	1321	0.00
19	A₂	1268	1257	0.00
20	A₂	1010	1001	0.00
21	A₂	769	762	0.00
22	A₂	248	246	0.00
23	A₂	120	119	0.00
24	B₁	3053	3025	108.96
25	B₁	3022	2995	18.23
26	B₁	2985	2958	0.06
27	B₁	1520	1506	18.76
28	B₁	1329	1317	0.35
29	B₁	1197	1186	0.73
30	B₁	876	868	3.39
31	B₁	733	726	8.70
32	B₁	243	240	0.00
33	B₁	118	117	0.00
34	B₂	3052	3024	26.46
35	B₂	2976	2949	36.60
36	B₂	2968	2941	0.00
37	B₂	1523	1509	3.43
38	B₂	1500	1486	0.58
39	B₂	1413	1400	5.33
40	B₂	1355	1342	2.08
41	B₂	1289	1277	0.10
42	B₂	1060	1051	6.90
43	B₂	1022	1013	4.50
44	B₂	912	904	3.49
45	B₂	393	389	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34856.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34539.0 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 PBEPBE/3-21G

A	B	C
0.55064	0.06390	0.06056

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.319
C2	0.000	1.288	-0.538
C3	0.000	-1.288	-0.538
C4	0.000	2.565	0.334
C5	0.000	-2.565	0.334
H6	0.892	0.000	0.977
H7	-0.892	0.000	0.977
H8	0.891	1.285	-1.195
H9	-0.891	1.285	-1.195
H10	-0.891	-1.285	-1.195
H11	0.891	-1.285	-1.195
H12	0.000	3.477	-0.289
H13	0.000	-3.477	-0.289
H14	-0.895	2.589	0.983
H15	0.895	2.589	0.983
H16	0.895	-2.589	0.983
H17	-0.895	-2.589	0.983

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5470	1.5470	2.5652	2.5652	1.1087	1.1087	2.1766	2.1766	2.1766	2.1766	3.5295	3.5295	2.8182	2.8182	2.8182	2.8182
C2	1.5470		2.5767	1.5462	3.9509	2.1795	2.1795	1.1076	1.1076	2.8017	2.8017	2.2024	4.7716	2.1916	2.1916	4.2595	4.2595
C3	1.5470	2.5767		3.9509	1.5462	2.1795	2.1795	2.8017	2.8017	1.1076	1.1076	4.7716	2.2024	4.2595	4.2595	2.1916	2.1916
C4	2.5652	1.5462	3.9509		5.1303	2.7909	2.7909	2.1846	2.1846	4.2378	4.2378	1.1044	6.0740	1.1052	1.1052	5.2709	5.2709
C5	2.5652	3.9509	1.5462	5.1303		2.7909	2.7909	4.2378	4.2378	2.1846	2.1846	6.0740	1.1044	5.2709	5.2709	1.1052	1.1052
H6	1.1087	2.1795	2.1795	2.7909	2.7909		1.7838	2.5241	3.0904	3.0904	2.5241	3.8062	3.8062	3.1452	2.5886	2.5886	3.1452
H7	1.1087	2.1795	2.1795	2.7909	2.7909	1.7838		3.0904	2.5241	2.5241	3.0904	3.8062	3.8062	2.5886	3.1452	3.1452	2.5886
H8	2.1766	1.1076	2.8017	2.1846	4.2378	2.5241	3.0904		1.7826	3.1279	2.5702	2.5335	4.9285	3.1037	2.5385	4.4441	4.7895
H9	2.1766	1.1076	2.8017	2.1846	4.2378	3.0904	2.5241	1.7826		2.5702	3.1279	2.5335	4.9285	2.5385	3.1037	4.7895	4.4441
H10	2.1766	2.8017	1.1076	4.2378	2.1846	3.0904	2.5241	3.1279	2.5702		1.7826	4.9285	2.5335	4.4441	4.7895	3.1037	2.5385
H11	2.1766	2.8017	1.1076	4.2378	2.1846	2.5241	3.0904	2.5702	3.1279	1.7826		4.9285	2.5335	4.7895	4.4441	2.5385	3.1037
H12	3.5295	2.2024	4.7716	1.1044	6.0740	3.8062	3.8062	2.5335	2.5335	4.9285	4.9285		6.9535	1.7909	1.7909	6.2615	6.2615
H13	3.5295	4.7716	2.2024	6.0740	1.1044	3.8062	3.8062	4.9285	4.9285	2.5335	2.5335	6.9535		6.2615	6.2615	1.7909	1.7909
H14	2.8182	2.1916	4.2595	1.1052	5.2709	3.1452	2.5886	3.1037	2.5385	4.4441	4.7895	1.7909	6.2615		1.7891	5.4776	5.1772
H15	2.8182	2.1916	4.2595	1.1052	5.2709	2.5886	3.1452	2.5385	3.1037	4.7895	4.4441	1.7909	6.2615	1.7891		5.1772	5.4776
H16	2.8182	4.2595	2.1916	5.2709	1.1052	2.5886	3.1452	4.4441	4.7895	3.1037	2.5385	6.2615	1.7909	5.4776	5.1772		1.7891
H17	2.8182	4.2595	2.1916	5.2709	1.1052	3.1452	2.5886	4.7895	4.4441	2.5385	3.1037	6.2615	1.7909	5.1772	5.4776	1.7891

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.060	C1	C2	H8	109.037
C1	C2	H9	109.037	C1	C3	C5	112.060
C1	C3	H10	109.037	C1	C3	H11	109.037
C2	C1	C3	112.781	C2	C1	H6	109.197
C2	C1	H7	109.197	C2	C4	H12	111.297
C2	C4	H14	110.397	C2	C4	H15	110.397
C3	C1	H6	109.197	C3	C1	H7	109.197
C3	C5	H13	111.297	C3	C5	H16	110.397
C3	C5	H17	110.397	C4	C2	H8	109.709
C4	C2	H9	109.709	C5	C3	H10	109.709
C5	C3	H11	109.709	H6	C1	H7	107.113
H8	C2	H9	107.162	H10	C3	H11	107.162
H12	C4	H14	108.292	H12	C4	H15	108.292
H13	C5	H16	108.292	H13	C5	H17	108.292
H14	C4	H15	108.067	H16	C5	H17	108.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.408
3	C	-0.408
4	C	-0.594
5	C	-0.594
6	H	0.195
7	H	0.195
8	H	0.199
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199
13	H	0.199
14	H	0.199
15	H	0.199
16	H	0.199
17	H	0.199

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	-0.022	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.361	0.000	0.000
y	0.000	-35.177	0.000
z	0.000	0.000	-34.973

Traceless
	x	y	z
x	0.714	0.000	0.000
y	0.000	-0.510	0.000
z	0.000	0.000	-0.203

Polar
3z²-r²	-0.407
x²-y²	0.816
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	7.121	0.000	0.000
y	0.000	9.267	0.000
z	0.000	0.000	7.296

<r²> (average value of r²) Å²

<r²>	203.268
(<r²>)^1/2	14.257

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)