CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-197.741494
Energy at 298.15K	-197.754331
Nuclear repulsion energy	184.879170

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3004	46.61
2	A₁	3050	2923	62.04
3	A₁	3048	2921	53.27
4	A₁	3029	2903	6.56
5	A₁	1492	1430	9.55
6	A₁	1475	1413	0.58
7	A₁	1468	1407	0.07
8	A₁	1399	1341	3.44
9	A₁	1356	1299	0.01
10	A₁	1167	1118	0.91
11	A₁	1076	1031	0.70
12	A₁	880	843	1.15
13	A₁	402	385	0.00
14	A₁	177	170	0.01
15	A₂	3127	2996	0.00
16	A₂	3079	2951	0.00
17	A₂	1478	1416	0.00
18	A₂	1322	1267	0.00
19	A₂	1257	1205	0.00
20	A₂	986	944	0.00
21	A₂	759	727	0.00
22	A₂	245	234	0.00
23	A₂	108	104	0.00
24	B₁	3128	2998	117.59
25	B₁	3095	2965	44.30
26	B₁	3059	2931	0.56
27	B₁	1476	1415	14.97
28	B₁	1318	1263	0.64
29	B₁	1197	1147	0.06
30	B₁	860	825	1.17
31	B₁	725	695	4.17
32	B₁	237	227	0.00
33	B₁	114	109	0.01
34	B₂	3134	3004	31.60
35	B₂	3049	2922	47.97
36	B₂	3041	2914	0.21
37	B₂	1484	1423	1.32
38	B₂	1468	1407	1.00
39	B₂	1403	1345	2.48
40	B₂	1392	1334	1.62
41	B₂	1273	1220	1.77
42	B₂	1100	1054	0.45
43	B₂	1047	1004	0.90
44	B₂	941	902	3.05
45	B₂	395	378	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35224.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33755.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.57085	0.06483	0.06155

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.276	-0.520
C3	0.000	-1.276	-0.520
C4	0.000	2.546	0.321
C5	0.000	-2.546	0.321
H6	0.879	0.000	0.979
H7	-0.879	0.000	0.979
H8	0.879	1.273	-1.182
H9	-0.879	1.273	-1.182
H10	-0.879	-1.273	-1.182
H11	0.879	-1.273	-1.182
H12	0.000	3.445	-0.308
H13	0.000	-3.445	-0.308
H14	-0.886	2.592	0.969
H15	0.886	2.592	0.969
H16	0.886	-2.592	0.969
H17	-0.886	-2.592	0.969

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5247	1.5247	2.5461	2.5461	1.1018	1.1018	2.1533	2.1533	2.1533	2.1533	3.5008	3.5008	2.8165	2.8165	2.8165	2.8165
C2	1.5247		2.5514	1.5235	3.9132	2.1558	2.1558	1.1007	1.1007	2.7765	2.7765	2.1794	4.7252	2.1760	2.1760	4.2383	4.2383
C3	1.5247	2.5514		3.9132	1.5235	2.1558	2.1558	2.7765	2.7765	1.1007	1.1007	4.7252	2.1794	4.2383	4.2383	2.1760	2.1760
C4	2.5461	1.5235	3.9132		5.0921	2.7729	2.7729	2.1569	2.1569	4.1977	4.1977	1.0974	6.0239	1.0986	1.0986	5.2543	5.2543
C5	2.5461	3.9132	1.5235	5.0921		2.7729	2.7729	4.1977	4.1977	2.1569	2.1569	6.0239	1.0974	5.2543	5.2543	1.0986	1.0986
H6	1.1018	2.1558	2.1558	2.7729	2.7729		1.7587	2.5086	3.0635	3.0635	2.5086	3.7813	3.7813	3.1364	2.5924	2.5924	3.1364
H7	1.1018	2.1558	2.1558	2.7729	2.7729	1.7587		3.0635	2.5086	2.5086	3.0635	3.7813	3.7813	2.5924	3.1364	3.1364	2.5924
H8	2.1533	1.1007	2.7765	2.1569	4.1977	2.5086	3.0635		1.7581	3.0946	2.5467	2.5002	4.8782	3.0794	2.5233	4.4239	4.7630
H9	2.1533	1.1007	2.7765	2.1569	4.1977	3.0635	2.5086	1.7581		2.5467	3.0946	2.5002	4.8782	2.5233	3.0794	4.7630	4.4239
H10	2.1533	2.7765	1.1007	4.1977	2.1569	3.0635	2.5086	3.0946	2.5467		1.7581	4.8782	2.5002	4.4239	4.7630	3.0794	2.5233
H11	2.1533	2.7765	1.1007	4.1977	2.1569	2.5086	3.0635	2.5467	3.0946	1.7581		4.8782	2.5002	4.7630	4.4239	2.5233	3.0794
H12	3.5008	2.1794	4.7252	1.0974	6.0239	3.7813	3.7813	2.5002	2.5002	4.8782	4.8782		6.8896	1.7730	1.7730	6.2341	6.2341
H13	3.5008	4.7252	2.1794	6.0239	1.0974	3.7813	3.7813	4.8782	4.8782	2.5002	2.5002	6.8896		6.2341	6.2341	1.7730	1.7730
H14	2.8165	2.1760	4.2383	1.0986	5.2543	3.1364	2.5924	3.0794	2.5233	4.4239	4.7630	1.7730	6.2341		1.7722	5.4792	5.1847
H15	2.8165	2.1760	4.2383	1.0986	5.2543	2.5924	3.1364	2.5233	3.0794	4.7630	4.4239	1.7730	6.2341	1.7722		5.1847	5.4792
H16	2.8165	4.2383	2.1760	5.2543	1.0986	2.5924	3.1364	4.4239	4.7630	3.0794	2.5233	6.2341	1.7730	5.4792	5.1847		1.7722
H17	2.8165	4.2383	2.1760	5.2543	1.0986	3.1364	2.5924	4.7630	4.4239	2.5233	3.0794	6.2341	1.7730	5.1847	5.4792	1.7722

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.288	C1	C2	H8	109.137
C1	C2	H9	109.137	C1	C3	C5	113.288
C1	C3	H10	109.137	C1	C3	H11	109.137
C2	C1	C3	113.581	C2	C1	H6	109.271
C2	C1	H7	109.271	C2	C4	H12	111.483
C2	C4	H14	111.136	C2	C4	H15	111.136
C3	C1	H6	109.271	C3	C1	H7	109.271
C3	C5	H13	111.483	C3	C5	H16	111.136
C3	C5	H17	111.136	C4	C2	H8	109.509
C4	C2	H9	109.509	C5	C3	H10	109.509
C5	C3	H11	109.509	H6	C1	H7	105.892
H8	C2	H9	106.001	H10	C3	H11	106.001
H12	C4	H14	107.687	H12	C4	H15	107.687
H13	C5	H16	107.687	H13	C5	H17	107.687
H14	C4	H15	107.526	H16	C5	H17	107.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.477
2	C	0.614
3	C	0.614
4	C	0.429
5	C	0.429
6	H	-0.345
7	H	-0.345
8	H	-0.284
9	H	-0.284
10	H	-0.284
11	H	-0.284
12	H	-0.125
13	H	-0.125
14	H	-0.122
15	H	-0.122
16	H	-0.122
17	H	-0.122

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	-0.092	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.449	0.000	0.000
y	0.000	-36.085	0.000
z	0.000	0.000	-35.594

Traceless
	x	y	z
x	1.391	0.000	0.000
y	0.000	-1.063	0.000
z	0.000	0.000	-0.327

Polar
3z²-r²	-0.654
x²-y²	1.636
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	8.569	0.000	0.000
y	0.000	11.484	0.000
z	0.000	0.000	9.211

<r²> (average value of r²) Å²

<r²>	200.819
(<r²>)^1/2	14.171

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)