CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-197.702723
Energy at 298.15K
Nuclear repulsion energy	183.443473

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3008	2999	57.62
2	A₁	2952	2943	43.07
3	A₁	2940	2932	74.94
4	A₁	2921	2913	4.71
5	A₁	1483	1478	5.99
6	A₁	1464	1460	0.42
7	A₁	1452	1448	0.00
8	A₁	1379	1374	2.07
9	A₁	1335	1331	0.49
10	A₁	1127	1123	0.87
11	A₁	1000	997	0.47
12	A₁	846	843	0.81
13	A₁	384	383	0.00
14	A₁	172	172	0.00
15	A₂	3003	2994	0.00
16	A₂	2953	2944	0.00
17	A₂	1467	1462	0.00
18	A₂	1303	1299	0.00
19	A₂	1239	1235	0.00
20	A₂	976	973	0.00
21	A₂	752	750	0.00
22	A₂	236	236	0.00
23	A₂	112	112	0.00
24	B₁	3005	2996	135.08
25	B₁	2970	2961	46.20
26	B₁	2935	2926	0.23
27	B₁	1466	1461	11.84
28	B₁	1296	1292	0.67
29	B₁	1179	1175	0.03
30	B₁	851	848	0.98
31	B₁	719	717	3.82
32	B₁	230	230	0.00
33	B₁	112	111	0.01
34	B₂	3008	2999	35.09
35	B₂	2950	2942	49.08
36	B₂	2932	2923	0.00
37	B₂	1473	1469	1.26
38	B₂	1456	1452	0.86
39	B₂	1380	1376	0.27
40	B₂	1351	1347	1.96
41	B₂	1268	1264	3.81
42	B₂	1035	1032	1.81
43	B₂	1004	1001	0.47
44	B₂	891	889	2.03
45	B₂	386	384	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34198.9 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 34096.3 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 BLYP/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/cc-pVTZ Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.291	-0.525
C3	0.000	-1.291	-0.525
C4	0.000	2.575	0.325
C5	0.000	-2.575	0.325
H6	0.880	0.000	0.980
H7	-0.880	0.000	0.980
H8	0.879	1.291	-1.187
H9	-0.879	1.291	-1.187
H10	-0.879	-1.291	-1.187
H11	0.879	-1.291	-1.187
H12	0.000	3.473	-0.305
H13	0.000	-3.473	-0.305
H14	-0.886	2.622	0.973
H15	0.886	2.622	0.973
H16	0.886	-2.622	0.973
H17	-0.886	-2.622	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5412	1.5412	2.5749	2.5749	1.1018	1.1018	2.1681	2.1681	2.1681	2.1681	3.5283	3.5283	2.8446	2.8446	2.8446	2.8446
C2	1.5412		2.5827	1.5397	3.9587	2.1691	2.1691	1.1006	1.1006	2.8075	2.8075	2.1929	4.7696	2.1908	2.1908	4.2830	4.2830
C3	1.5412	2.5827		3.9587	1.5397	2.1691	2.1691	2.8075	2.8075	1.1006	1.1006	4.7696	2.1929	4.2830	4.2830	2.1908	2.1908
C4	2.5749	1.5397	3.9587		5.1499	2.7986	2.7986	2.1696	2.1696	4.2437	4.2437	1.0974	6.0808	1.0983	1.0983	5.3117	5.3117
C5	2.5749	3.9587	1.5397	5.1499		2.7986	2.7986	4.2437	4.2437	2.1696	2.1696	6.0808	1.0974	5.3117	5.3117	1.0983	1.0983
H6	1.1018	2.1691	2.1691	2.7986	2.7986		1.7595	2.5221	3.0749	3.0749	2.5221	3.8061	3.8061	3.1613	2.6222	2.6222	3.1613
H7	1.1018	2.1691	2.1691	2.7986	2.7986	1.7595		3.0749	2.5221	2.5221	3.0749	3.8061	3.8061	2.6222	3.1613	3.1613	2.6222
H8	2.1681	1.1006	2.8075	2.1696	4.2437	2.5221	3.0749		1.7584	3.1247	2.5829	2.5121	4.9247	3.0905	2.5368	4.4701	4.8060
H9	2.1681	1.1006	2.8075	2.1696	4.2437	3.0749	2.5221	1.7584		2.5829	3.1247	2.5121	4.9247	2.5368	3.0905	4.8060	4.4701
H10	2.1681	2.8075	1.1006	4.2437	2.1696	3.0749	2.5221	3.1247	2.5829		1.7584	4.9247	2.5121	4.4701	4.8060	3.0905	2.5368
H11	2.1681	2.8075	1.1006	4.2437	2.1696	2.5221	3.0749	2.5829	3.1247	1.7584		4.9247	2.5121	4.8060	4.4701	2.5368	3.0905
H12	3.5283	2.1929	4.7696	1.0974	6.0808	3.8061	3.8061	2.5121	2.5121	4.9247	4.9247		6.9463	1.7725	1.7725	6.2906	6.2906
H13	3.5283	4.7696	2.1929	6.0808	1.0974	3.8061	3.8061	4.9247	4.9247	2.5121	2.5121	6.9463		6.2906	6.2906	1.7725	1.7725
H14	2.8446	2.1908	4.2830	1.0983	5.3117	3.1613	2.6222	3.0905	2.5368	4.4701	4.8060	1.7725	6.2906		1.7718	5.5356	5.2444
H15	2.8446	2.1908	4.2830	1.0983	5.3117	2.6222	3.1613	2.5368	3.0905	4.8060	4.4701	1.7725	6.2906	1.7718		5.2444	5.5356
H16	2.8446	4.2830	2.1908	5.3117	1.0983	2.6222	3.1613	4.4701	4.8060	3.0905	2.5368	6.2906	1.7725	5.5356	5.2444		1.7718
H17	2.8446	4.2830	2.1908	5.3117	1.0983	3.1613	2.6222	4.8060	4.4701	2.5368	3.0905	6.2906	1.7725	5.2444	5.5356	1.7718

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.397	C1	C2	H8	109.173
C1	C2	H9	109.173	C1	C3	C5	113.397
C1	C3	H10	109.173	C1	C3	H11	109.173
C2	C1	C3	113.838	C2	C1	H6	109.182
C2	C1	H7	109.182	C2	C4	H12	111.416
C2	C4	H14	111.191	C2	C4	H15	111.191
C3	C1	H6	109.182	C3	C1	H7	109.182
C3	C5	H13	111.416	C3	C5	H16	111.191
C3	C5	H17	111.191	C4	C2	H8	109.394
C4	C2	H9	109.394	C5	C3	H10	109.394
C5	C3	H11	109.394	H6	C1	H7	105.978
H8	C2	H9	106.047	H10	C3	H11	106.047
H12	C4	H14	107.664	H12	C4	H15	107.664
H13	C5	H16	107.664	H13	C5	H17	107.664
H14	C4	H15	107.527	H16	C5	H17	107.527

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.103
2	C	-0.123
3	C	-0.123
4	C	-0.285
5	C	-0.285
6	H	0.066
7	H	0.066
8	H	0.071
9	H	0.071
10	H	0.071
11	H	0.071
12	H	0.087
13	H	0.087
14	H	0.082
15	H	0.082
16	H	0.082
17	H	0.082

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	-0.088	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.206	0.000	0.000
y	0.000	-36.792	0.000
z	0.000	0.000	-36.247

Traceless
	x	y	z
x	1.313	0.000	0.000
y	0.000	-1.066	0.000
z	0.000	0.000	-0.248

Polar
3z²-r²	-0.495
x²-y²	1.586
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	204.893
(<r²>)^1/2	14.314

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)