CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-656.889259
Energy at 298.15K	-656.901159
Nuclear repulsion energy	281.428241

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3023	28.88
2	A'	3010	2979	23.55
3	A'	2979	2948	21.21
4	A'	2973	2942	32.47
5	A'	2962	2931	26.34
6	A'	2946	2916	8.47
7	A'	1462	1447	4.86
8	A'	1452	1437	0.15
9	A'	1439	1424	0.98
10	A'	1434	1419	0.39
11	A'	1431	1416	0.18
12	A'	1365	1351	1.56
13	A'	1348	1334	0.36
14	A'	1321	1307	15.99
15	A'	1268	1255	9.58
16	A'	1204	1192	14.03
17	A'	1100	1089	1.02
18	A'	1053	1042	0.36
19	A'	1035	1024	7.73
20	A'	1000	989	1.49
21	A'	886	877	1.25
22	A'	727	719	45.10
23	A'	436	432	3.67
24	A'	333	329	0.71
25	A'	253	250	1.95
26	A'	115	114	1.10
27	A"	3072	3040	16.03
28	A"	3047	3016	43.20
29	A"	3025	2994	20.09
30	A"	3002	2972	15.81
31	A"	2977	2947	2.10
32	A"	1452	1437	6.07
33	A"	1290	1276	0.58
34	A"	1280	1267	0.26
35	A"	1244	1232	0.25
36	A"	1182	1170	0.03
37	A"	1065	1054	0.79
38	A"	938	929	0.03
39	A"	815	807	1.16
40	A"	738	730	0.12
41	A"	717	710	5.29
42	A"	248	246	0.00
43	A"	155	153	0.36
44	A"	105	103	0.28
45	A"	73	72	1.23

Unscaled Zero Point Vibrational Energy (zpe) 32505.0 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 32170.2 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/6-31G(2df,p)

A	B	C
0.49706	0.02602	0.02531

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.499	0.110	0.000
Cl2	-2.457	1.648	0.000
C3	0.000	0.376	0.000
C4	0.808	-0.930	0.000
C5	2.325	-0.695	0.000
C6	3.133	-1.997	0.000
H7	4.216	-1.799	0.000
H8	-1.817	-0.447	0.894
H9	-1.817	-0.447	-0.894
H10	0.261	0.983	-0.885
H11	0.261	0.983	0.885
H12	0.533	-1.538	0.884
H13	0.533	-1.538	-0.884
H14	2.597	-0.087	0.883
H15	2.597	-0.087	-0.883
H16	2.904	-2.608	0.889
H17	2.904	-2.608	-0.889

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8112	1.5227	2.5315	3.9082	5.0888	6.0264	1.1004	1.1004	2.1547	2.1547	2.7616	2.7616	4.1953	4.1953	5.2508	5.2508
Cl2	1.8112		2.7665	4.1604	5.3251	6.6729	7.5112	2.3660	2.3660	2.9348	2.9348	4.4571	4.4571	5.4163	5.4163	6.9026	6.9026
C3	1.5227	2.7665		1.5364	2.5599	3.9301	4.7447	2.1859	2.1859	1.1042	1.1042	2.1743	2.1743	2.7821	2.7821	4.2582	4.2582
C4	2.5315	4.1604	1.5364		1.5346	2.5573	3.5171	2.8149	2.8149	2.1778	2.1778	1.1070	1.1070	2.1656	2.1656	2.8282	2.8282
C5	3.9082	5.3251	2.5599	1.5346		1.5320	2.1902	4.2442	4.2442	2.8035	2.8035	2.1683	2.1683	1.1058	1.1058	2.1879	2.1879
C6	5.0888	6.6729	3.9301	2.5573	1.5320		1.1017	5.2627	5.2627	4.2319	4.2319	2.7839	2.7839	2.1708	2.1708	1.1033	1.1033
H7	6.0264	7.5112	4.7447	3.5171	2.1902	1.1017		6.2471	6.2471	4.9163	4.9163	3.7971	3.7971	2.5163	2.5163	1.7800	1.7800
H8	1.1004	2.3660	2.1859	2.8149	4.2442	5.2627	6.2471		1.7881	3.0865	2.5222	2.5902	3.1415	4.4287	4.7717	5.1918	5.4895
H9	1.1004	2.3660	2.1859	2.8149	4.2442	5.2627	6.2471	1.7881		2.5222	3.0865	3.1415	2.5902	4.7717	4.4287	5.4895	5.1918
H10	2.1547	2.9348	1.1042	2.1778	2.8035	4.2319	4.9163	3.0865	2.5222		1.7703	3.0911	2.5350	3.1191	2.5698	4.7991	4.4590
H11	2.1547	2.9348	1.1042	2.1778	2.8035	4.2319	4.9163	2.5222	3.0865	1.7703		2.5350	3.0911	2.5698	3.1191	4.4590	4.7991
H12	2.7616	4.4571	2.1743	1.1070	2.1683	2.7839	3.7971	2.5902	3.1415	3.0911	2.5350		1.7673	2.5230	3.0797	2.6017	3.1483
H13	2.7616	4.4571	2.1743	1.1070	2.1683	2.7839	3.7971	3.1415	2.5902	2.5350	3.0911	1.7673		3.0797	2.5230	3.1483	2.6017
H14	4.1953	5.4163	2.7821	2.1656	1.1058	2.1708	2.5163	4.4287	4.7717	3.1191	2.5698	2.5230	3.0797		1.7651	2.5398	3.0968
H15	4.1953	5.4163	2.7821	2.1656	1.1058	2.1708	2.5163	4.7717	4.4287	2.5698	3.1191	3.0797	2.5230	1.7651		3.0968	2.5398
H16	5.2508	6.9026	4.2582	2.8282	2.1879	1.1033	1.7800	5.1918	5.4895	4.7991	4.4590	2.6017	3.1483	2.5398	3.0968		1.7786
H17	5.2508	6.9026	4.2582	2.8282	2.1879	1.1033	1.7800	5.4895	5.1918	4.4590	4.7991	3.1483	2.6017	3.0968	2.5398	1.7786

picture of Pentane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	111.686	C1	C3	H10	109.180
C1	C3	H11	109.180	Cl2	C1	C3	111.869
Cl2	C1	H8	106.114	Cl2	C1	H9	106.114
C3	C1	H8	111.867	C3	C1	H9	111.867
C3	C4	C5	112.934	C3	C4	H12	109.608
C3	C4	H13	109.608	C4	C3	H10	110.046
C4	C3	H11	110.046	C4	C5	C6	113.008
C4	C5	H14	109.128	C4	C5	H15	109.128
C5	C4	H12	109.266	C5	C4	H13	109.266
C5	C6	H7	111.487	C5	C6	H16	111.205
C5	C6	H17	111.205	C6	C5	H14	109.712
C6	C5	H15	109.712	H7	C6	H16	107.659
H7	C6	H17	107.659	H8	C1	H9	108.670
H10	C3	H11	106.563	H12	C4	H13	105.916
H14	C5	H15	105.903	H16	C6	H17	107.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	Cl	-0.179
3	C	-0.190
4	C	-0.193
5	C	-0.191
6	C	-0.414
7	H	0.127
8	H	0.155
9	H	0.155
10	H	0.127
11	H	0.127
12	H	0.109
13	H	0.109
14	H	0.112
15	H	0.112
16	H	0.127
17	H	0.127

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.583	-1.751	0.000	2.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.972	4.055	0.000
y	4.055	-48.570	0.000
z	0.000	0.000	-45.267

Traceless
	x	y	z
x	-3.053	4.055	0.000
y	4.055	-0.951	0.000
z	0.000	0.000	4.004

Polar
3z²-r²	8.008
x²-y²	-1.402
xy	4.055
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.180	-2.217	0.000
y	-2.217	10.598	0.000
z	0.000	0.000	8.523

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)

using model chemistry: PBEPBE/6-31G(2df,p)

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 C5H11Cl (Pentane, 1-chloro-)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)