CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-197.472715
Energy at 298.15K	-197.485447
Nuclear repulsion energy	183.504763

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	3032	38.45
2	A₁	2965	2947	25.64
3	A₁	2954	2937	85.47
4	A₁	2936	2919	8.43
5	A₁	1437	1429	5.14
6	A₁	1421	1413	0.44
7	A₁	1410	1402	0.00
8	A₁	1350	1342	1.50
9	A₁	1308	1301	0.03
10	A₁	1126	1120	1.08
11	A₁	1045	1038	0.72
12	A₁	854	849	1.40
13	A₁	392	389	0.00
14	A₁	171	170	0.03
15	A₂	3040	3023	0.00
16	A₂	2984	2967	0.00
17	A₂	1421	1413	0.00
18	A₂	1279	1271	0.00
19	A₂	1213	1206	0.00
20	A₂	956	950	0.00
21	A₂	745	740	0.00
22	A₂	251	249	0.00
23	A₂	117	116	0.00
24	B₁	3041	3024	91.69
25	B₁	2999	2982	56.85
26	B₁	2964	2947	0.44
27	B₁	1420	1411	12.90
28	B₁	1275	1267	0.44
29	B₁	1154	1148	0.22
30	B₁	837	832	1.79
31	B₁	722	717	4.99
32	B₁	244	242	0.00
33	B₁	117	116	0.00
34	B₂	3050	3032	27.37
35	B₂	2964	2947	44.22
36	B₂	2948	2931	0.10
37	B₂	1430	1422	1.09
38	B₂	1411	1403	0.78
39	B₂	1349	1341	2.67
40	B₂	1344	1337	0.29
41	B₂	1231	1224	6.40
42	B₂	1068	1062	0.38
43	B₂	1014	1008	0.81
44	B₂	915	909	2.94
45	B₂	383	381	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34149.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33951.2 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/cc-pVDZ

A	B	C
0.56146	0.06399	0.06075

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.285	-0.523
C3	0.000	-1.285	-0.523
C4	0.000	2.561	0.324
C5	0.000	-2.561	0.324
H6	0.888	0.000	0.988
H7	-0.888	0.000	0.988
H8	0.887	1.283	-1.195
H9	-0.887	1.283	-1.195
H10	-0.887	-1.283	-1.195
H11	0.887	-1.283	-1.195
H12	0.000	3.473	-0.307
H13	0.000	-3.473	-0.307
H14	-0.894	2.609	0.981
H15	0.894	2.609	0.981
H16	0.894	-2.609	0.981
H17	-0.894	-2.609	0.981

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5334	1.5334	2.5612	2.5612	1.1145	1.1145	2.1701	2.1701	2.1701	2.1701	3.5280	3.5280	2.8372	2.8372	2.8372	2.8372
C2	1.5334		2.5704	1.5312	3.9384	2.1727	2.1727	1.1133	1.1133	2.7990	2.7990	2.1983	4.7629	2.1935	2.1935	4.2688	4.2688
C3	1.5334	2.5704		3.9384	1.5312	2.1727	2.1727	2.7990	2.7990	1.1133	1.1133	4.7629	2.1983	4.2688	4.2688	2.1935	2.1935
C4	2.5612	1.5312	3.9384		5.1224	2.7908	2.7908	2.1744	2.1744	4.2274	4.2274	1.1088	6.0670	1.1105	1.1105	5.2877	5.2877
C5	2.5612	3.9384	1.5312	5.1224		2.7908	2.7908	4.2274	4.2274	2.1744	2.1744	6.0670	1.1088	5.2877	5.2877	1.1105	1.1105
H6	1.1145	2.1727	2.1727	2.7908	2.7908		1.7756	2.5317	3.0920	3.0920	2.5317	3.8113	3.8113	3.1592	2.6088	2.6088	3.1592
H7	1.1145	2.1727	2.1727	2.7908	2.7908	1.7756		3.0920	2.5317	2.5317	3.0920	3.8113	3.8113	2.6088	3.1592	3.1592	2.6088
H8	2.1701	1.1133	2.7990	2.1744	4.2274	2.5317	3.0920		1.7746	3.1196	2.5657	2.5241	4.9186	3.1088	2.5480	4.4586	4.8012
H9	2.1701	1.1133	2.7990	2.1744	4.2274	3.0920	2.5317	1.7746		2.5657	3.1196	2.5241	4.9186	2.5480	3.1088	4.8012	4.4586
H10	2.1701	2.7990	1.1133	4.2274	2.1744	3.0920	2.5317	3.1196	2.5657		1.7746	4.9186	2.5241	4.4586	4.8012	3.1088	2.5480
H11	2.1701	2.7990	1.1133	4.2274	2.1744	2.5317	3.0920	2.5657	3.1196	1.7746		4.9186	2.5241	4.8012	4.4586	2.5480	3.1088
H12	3.5280	2.1983	4.7629	1.1088	6.0670	3.8113	3.8113	2.5241	2.5241	4.9186	4.9186		6.9457	1.7903	1.7903	6.2805	6.2805
H13	3.5280	4.7629	2.1983	6.0670	1.1088	3.8113	3.8113	4.9186	4.9186	2.5241	2.5241	6.9457		6.2805	6.2805	1.7903	1.7903
H14	2.8372	2.1935	4.2688	1.1105	5.2877	3.1592	2.6088	3.1088	2.5480	4.4586	4.8012	1.7903	6.2805		1.7879	5.5154	5.2176
H15	2.8372	2.1935	4.2688	1.1105	5.2877	2.6088	3.1592	2.5480	3.1088	4.8012	4.4586	1.7903	6.2805	1.7879		5.2176	5.5154
H16	2.8372	4.2688	2.1935	5.2877	1.1105	2.6088	3.1592	4.4586	4.8012	3.1088	2.5480	6.2805	1.7903	5.5154	5.2176		1.7879
H17	2.8372	4.2688	2.1935	5.2877	1.1105	3.1592	2.6088	4.8012	4.4586	2.5480	3.1088	6.2805	1.7903	5.2176	5.5154	1.7879

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.386	C1	C2	H8	109.130
C1	C2	H9	109.130	C1	C3	C5	113.386
C1	C3	H10	109.130	C1	C3	H11	109.130
C2	C1	C3	113.884	C2	C1	H6	109.254
C2	C1	H7	109.254	C2	C4	H12	111.749
C2	C4	H14	111.268	C2	C4	H15	111.268
C3	C1	H6	109.254	C3	C1	H7	109.254
C3	C5	H13	111.749	C3	C5	H16	111.268
C3	C5	H17	111.268	C4	C2	H8	109.607
C4	C2	H9	109.607	C5	C3	H10	109.607
C5	C3	H11	109.607	H6	C1	H7	105.611
H8	C2	H9	105.692	H10	C3	H11	105.692
H12	C4	H14	107.551	H12	C4	H15	107.551
H13	C5	H16	107.551	H13	C5	H17	107.551
H14	C4	H15	107.231	H16	C5	H17	107.231

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.070
3	C	-0.070
4	C	-0.047
5	C	-0.047
6	H	0.015
7	H	0.015
8	H	0.019
9	H	0.019
10	H	0.019
11	H	0.019
12	H	0.025
13	H	0.025
14	H	0.030
15	H	0.030
16	H	0.030
17	H	0.030

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	-0.064	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.656	0.000	0.000
y	0.000	-35.744	0.000
z	0.000	0.000	-35.409

Traceless
	x	y	z
x	0.921	0.000	0.000
y	0.000	-0.712	0.000
z	0.000	0.000	-0.209

Polar
3z²-r²	-0.418
x²-y²	1.088
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	7.978	0.000	0.000
y	0.000	10.678	0.000
z	0.000	0.000	8.397

<r²> (average value of r²) Å²

<r²>	203.243
(<r²>)^1/2	14.256

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)