CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-657.205445
Energy at 298.15K	-657.217317
HF Energy	-657.205445
Nuclear repulsion energy	278.906595

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3031	3006	43.25
2	A'	3017	2992	27.46
3	A'	2973	2949	27.28
4	A'	2965	2941	37.84
5	A'	2949	2925	34.62
6	A'	2936	2912	9.29
7	A'	1507	1494	3.02
8	A'	1496	1484	0.05
9	A'	1484	1472	0.92
10	A'	1480	1468	0.77
11	A'	1476	1464	0.05
12	A'	1408	1396	0.65
13	A'	1375	1363	0.29
14	A'	1353	1342	20.78
15	A'	1301	1290	11.04
16	A'	1236	1226	20.00
17	A'	1103	1094	2.01
18	A'	1028	1020	0.73
19	A'	1013	1005	8.46
20	A'	980	972	0.30
21	A'	882	875	1.49
22	A'	684	678	53.00
23	A'	436	432	5.51
24	A'	332	330	0.99
25	A'	250	248	2.72
26	A'	117	116	1.30
27	A"	3073	3048	23.69
28	A"	3026	3001	71.31
29	A"	3011	2987	22.96
30	A"	2982	2958	23.02
31	A"	2959	2935	1.97
32	A"	1495	1483	5.40
33	A"	1314	1303	0.50
34	A"	1306	1296	0.49
35	A"	1269	1259	0.26
36	A"	1205	1195	0.08
37	A"	1087	1078	0.92
38	A"	958	951	0.00
39	A"	833	826	1.18
40	A"	753	747	0.13
41	A"	730	724	4.20
42	A"	249	247	0.00
43	A"	154	153	0.43
44	A"	103	102	0.30
45	A"	73	73	1.30

Unscaled Zero Point Vibrational Energy (zpe) 32694.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 32429.1 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/6-31G*

A	B	C
0.49175	0.02546	0.02478

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.512	0.106	0.000
Cl2	-2.501	1.651	0.000
C3	0.000	0.377	0.000
C4	0.826	-0.934	0.000
C5	2.355	-0.692	0.000
C6	3.181	-1.998	0.000
H7	4.263	-1.788	0.000
H8	-1.819	-0.459	0.892
H9	-1.819	-0.459	-0.892
H10	0.257	0.983	-0.886
H11	0.257	0.983	0.886
H12	0.556	-1.542	0.885
H13	0.556	-1.542	-0.885
H14	2.626	-0.085	0.883
H15	2.626	-0.085	-0.883
H16	2.959	-2.612	0.890
H17	2.959	-2.612	-0.890

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8343	1.5365	2.5594	3.9486	5.1429	6.0783	1.0997	1.0997	2.1646	2.1646	2.7880	2.7880	4.2356	4.2356	5.3078	5.3078
Cl2	1.8343		2.8066	4.2134	5.3915	6.7523	7.5884	2.3899	2.3899	2.9727	2.9727	4.5074	4.5074	5.4843	5.4843	6.9839	6.9839
C3	1.5365	2.8066		1.5500	2.5862	3.9695	4.7817	2.1919	2.1919	1.1037	1.1037	2.1847	2.1847	2.8087	2.8087	4.2991	4.2991
C4	2.5594	4.2134	1.5500		1.5477	2.5835	3.5417	2.8320	2.8320	2.1877	2.1877	1.1065	1.1065	2.1772	2.1772	2.8558	2.8558
C5	3.9486	5.3915	2.5862	1.5477		1.5449	2.2009	4.2747	4.2747	2.8270	2.8270	2.1775	2.1775	1.1055	1.1055	2.2004	2.2004
C6	5.1429	6.7523	3.9695	2.5835	1.5449		1.1027	5.3070	5.3070	4.2684	4.2684	2.8075	2.8075	2.1786	2.1786	1.1036	1.1036
H7	6.0783	7.5884	4.7817	3.5417	2.2009	1.1027		6.2897	6.2897	4.9514	4.9514	3.8198	3.8198	2.5225	2.5225	1.7804	1.7804
H8	1.0997	2.3899	2.1919	2.8320	4.2747	5.3070	6.2897		1.7848	3.0907	2.5280	2.6100	3.1575	4.4606	4.8011	5.2411	5.5360
H9	1.0997	2.3899	2.1919	2.8320	4.2747	5.3070	6.2897	1.7848		2.5280	3.0907	3.1575	2.6100	4.8011	4.4606	5.5360	5.2411
H10	2.1646	2.9727	1.1037	2.1877	2.8270	4.2684	4.9514	3.0907	2.5280		1.7714	3.0982	2.5426	3.1436	2.5985	4.8352	4.4972
H11	2.1646	2.9727	1.1037	2.1877	2.8270	4.2684	4.9514	2.5280	3.0907	1.7714		2.5426	3.0982	2.5985	3.1436	4.4972	4.8352
H12	2.7880	4.5074	2.1847	1.1065	2.1775	2.8075	3.8198	2.6100	3.1575	3.0982	2.5426		1.7691	2.5312	3.0875	2.6312	3.1737
H13	2.7880	4.5074	2.1847	1.1065	2.1775	2.8075	3.8198	3.1575	2.6100	2.5426	3.0982	1.7691		3.0875	2.5312	3.1737	2.6312
H14	4.2356	5.4843	2.8087	2.1772	1.1055	2.1786	2.5225	4.4606	4.8011	3.1436	2.5985	2.5312	3.0875		1.7669	2.5482	3.1047
H15	4.2356	5.4843	2.8087	2.1772	1.1055	2.1786	2.5225	4.8011	4.4606	2.5985	3.1436	3.0875	2.5312	1.7669		3.1047	2.5482
H16	5.3078	6.9839	4.2991	2.8558	2.2004	1.1036	1.7804	5.2411	5.5360	4.8352	4.4972	2.6312	3.1737	2.5482	3.1047		1.7804
H17	5.3078	6.9839	4.2991	2.8558	2.2004	1.1036	1.7804	5.5360	5.2411	4.4972	4.8352	3.1737	2.6312	3.1047	2.5482	1.7804

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	112.036	C1	C3	H10	109.047
C1	C3	H11	109.047	Cl2	C1	C3	112.444
Cl2	C1	H8	106.380	Cl2	C1	H9	106.380
C3	C1	H8	111.428	C3	C1	H9	111.428
C3	C4	C5	113.202	C3	C4	H12	109.514
C3	C4	H13	109.514	C4	C3	H10	109.913
C4	C3	H11	109.913	C4	C5	C6	113.310
C4	C5	H14	109.146	C4	C5	H15	109.146
C5	C4	H12	109.113	C5	C4	H13	109.113
C5	C6	H7	111.367	C5	C6	H16	111.269
C5	C6	H17	111.269	C6	C5	H14	109.447
C6	C5	H15	109.447	H7	C6	H16	107.605
H7	C6	H17	107.605	H8	C1	H9	108.491
H10	C3	H11	106.736	H12	C4	H13	106.138
H14	C5	H15	106.092	H16	C6	H17	107.531

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.332
2	Cl	-0.109
3	C	-0.212
4	C	-0.221
5	C	-0.211
6	C	-0.404
7	H	0.131
8	H	0.174
9	H	0.174
10	H	0.138
11	H	0.138
12	H	0.117
13	H	0.117
14	H	0.120
15	H	0.120
16	H	0.130
17	H	0.130

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

	x	y	z	Total
	1.679	-1.876	0.000	2.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.596	4.345	0.000
y	4.345	-49.148	0.000
z	0.000	0.000	-45.700

Traceless
	x	y	z
x	-3.172	4.345	0.000
y	4.345	-1.000	0.000
z	0.000	0.000	4.171

Polar
3z²-r²	8.343
x²-y²	-1.448
xy	4.345
xz	0.000
yz	0.000

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

	x	y	z
x	11.562	-2.279	0.000
y	-2.279	10.123	0.000
z	0.000	0.000	7.992

<r²> (average value of r²) Å²

<r²>	415.751
(<r²>)^1/2	20.390

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

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

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