CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-648.047621
Energy at 298.15K	-648.059804
Nuclear repulsion energy	281.125952

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3064	1.56
2	A'	3620	2956	1.17
3	A'	3613	2950	0.18
4	A'	3609	2947	5.80
5	A'	3605	2943	0.68
6	A'	3569	2914	2.30
7	A'	1849	1510	0.51
8	A'	1839	1502	0.05
9	A'	1824	1489	0.78
10	A'	1817	1484	0.52
11	A'	1783	1456	0.84
12	A'	1751	1429	0.16
13	A'	1728	1411	0.29
14	A'	1662	1357	15.02
15	A'	1572	1284	3.96
16	A'	1480	1208	37.94
17	A'	1337	1091	0.25
18	A'	1262	1030	0.08
19	A'	1238	1011	1.54
20	A'	1208	986	0.98
21	A'	1081	882	2.17
22	A'	949	775	36.39
23	A'	505	412	2.45
24	A'	389	318	1.09
25	A'	289	236	2.24
26	A'	131	107	1.67
27	A"	3753	3064	3.40
28	A"	3745	3058	0.47
29	A"	3735	3049	1.47
30	A"	3726	3042	2.91
31	A"	3716	3034	0.05
32	A"	1837	1500	2.17
33	A"	1570	1282	0.20
34	A"	1555	1270	0.04
35	A"	1517	1239	0.02
36	A"	1454	1187	0.19
37	A"	1300	1062	0.64
38	A"	1145	935	0.68
39	A"	990	809	0.13
40	A"	882	720	0.22
41	A"	843	689	4.58
42	A"	254	207	0.00
43	A"	152	124	0.83
44	A"	111	91	0.42
45	A"	68	56	1.90

Unscaled Zero Point Vibrational Energy (zpe) 39906.8 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 32583.9 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 HF/STO-3G

A	B	C
0.49523	0.02588	0.02516

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.513	0.081	0.000
Cl2	-2.490	1.614	0.000
C3	0.000	0.380	0.000
C4	0.825	-0.928	0.000
C5	2.345	-0.653	0.000
C6	3.174	-1.952	0.000
H7	4.236	-1.726	0.000
H8	-1.807	-0.480	0.887
H9	-1.807	-0.480	-0.887
H10	0.245	0.973	-0.878
H11	0.245	0.973	0.878
H12	0.564	-1.518	0.877
H13	0.564	-1.518	-0.877
H14	2.602	-0.061	0.876
H15	2.602	-0.061	-0.876
H16	2.953	-2.549	0.880
H17	2.953	-2.549	-0.880

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8178	1.5425	2.5466	3.9277	5.1093	6.0265	1.0903	1.0903	2.1587	2.1587	2.7644	2.7644	4.2102	4.2102	5.2579	5.2579
Cl2	1.8178		2.7794	4.1775	5.3406	6.6935	7.5098	2.3750	2.3750	2.9439	2.9439	4.4620	4.4620	5.4320	5.4320	6.9096	6.9096
C3	1.5425	2.7794		1.5462	2.5625	3.9386	4.7304	2.1890	2.1890	1.0879	1.0879	2.1655	2.1655	2.7809	2.7809	4.2517	4.2517
C4	2.5466	4.1775	1.5462		1.5449	2.5628	3.5032	2.8130	2.8130	2.1727	2.1727	1.0885	1.0885	2.1631	2.1631	2.8168	2.8168
C5	3.9277	5.3406	2.5625	1.5449		1.5410	2.1738	4.2491	4.2491	2.7973	2.7973	2.1653	2.1653	1.0884	1.0884	2.1771	2.1771
C6	5.1093	6.6935	3.9386	2.5628	1.5410		1.0859	5.2690	5.2690	4.2315	4.2315	2.7871	2.7871	2.1615	2.1615	1.0860	1.0860
H7	6.0265	7.5098	4.7304	3.5032	2.1738	1.0859		6.2332	6.2332	4.8968	4.8968	3.7807	3.7807	2.4916	2.4916	1.7601	1.7601
H8	1.0903	2.3750	2.1890	2.8130	4.2491	5.2690	6.2332		1.7749	3.0726	2.5145	2.5882	3.1322	4.4289	4.7671	5.1904	5.4831
H9	1.0903	2.3750	2.1890	2.8130	4.2491	5.2690	6.2332	1.7749		2.5145	3.0726	3.1322	2.5882	4.7671	4.4289	5.4831	5.1904
H10	2.1587	2.9439	1.0879	2.1727	2.7973	4.2315	4.8968	3.0726	2.5145		1.7569	3.0639	2.5115	3.1148	2.5737	4.7783	4.4430
H11	2.1587	2.9439	1.0879	2.1727	2.7973	4.2315	4.8968	2.5145	3.0726	1.7569		2.5115	3.0639	2.5737	3.1148	4.4430	4.7783
H12	2.7644	4.4620	2.1655	1.0885	2.1653	2.7871	3.7807	2.5882	3.1322	3.0639	2.5115		1.7532	2.5056	3.0578	2.6023	3.1396
H13	2.7644	4.4620	2.1655	1.0885	2.1653	2.7871	3.7807	3.1322	2.5882	2.5115	3.0639	1.7532		3.0578	2.5056	3.1396	2.6023
H14	4.2102	5.4320	2.7809	2.1631	1.0884	2.1615	2.4916	4.4289	4.7671	3.1148	2.5737	2.5056	3.0578		1.7522	2.5133	3.0659
H15	4.2102	5.4320	2.7809	2.1631	1.0884	2.1615	2.4916	4.7671	4.4289	2.5737	3.1148	3.0578	2.5056	1.7522		3.0659	2.5133
H16	5.2579	6.9096	4.2517	2.8168	2.1771	1.0860	1.7601	5.1904	5.4831	4.7783	4.4430	2.6023	3.1396	2.5133	3.0659		1.7598
H17	5.2579	6.9096	4.2517	2.8168	2.1771	1.0860	1.7601	5.4831	5.1904	4.4430	4.7783	3.1396	2.6023	3.0659	2.5133	1.7598

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	111.072	C1	C3	H10	109.074
C1	C3	H11	109.074	Cl2	C1	C3	111.347
Cl2	C1	H8	106.827	Cl2	C1	H9	106.827
C3	C1	H8	111.330	C3	C1	H9	111.330
C3	C4	C5	111.995	C3	C4	H12	109.326
C3	C4	H13	109.326	C4	C3	H10	109.926
C4	C3	H11	109.926	C4	C5	C6	112.297
C4	C5	H14	109.227	C4	C5	H15	109.227
C5	C4	H12	109.397	C5	C4	H13	109.397
C5	C6	H7	110.492	C5	C6	H16	110.748
C5	C6	H17	110.748	C6	C5	H14	109.376
C6	C5	H15	109.376	H7	C6	H16	108.264
H7	C6	H17	108.264	H8	C1	H9	108.967
H10	C3	H11	107.697	H12	C4	H13	107.283
H14	C5	H15	107.205	H16	C6	H17	108.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.053
2	Cl	-0.196
3	C	-0.096
4	C	-0.098
5	C	-0.094
6	C	-0.178
7	H	0.061
8	H	0.091
9	H	0.091
10	H	0.069
11	H	0.069
12	H	0.054
13	H	0.054
14	H	0.055
15	H	0.055
16	H	0.058
17	H	0.058

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

	x	y	z	Total
	1.721	-2.092	0.000	2.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.250	5.516	0.000
y	5.516	-47.315	0.000
z	0.000	0.000	-43.054

Traceless
	x	y	z
x	-4.066	5.516	0.000
y	5.516	-1.163	0.000
z	0.000	0.000	5.229

Polar
3z²-r²	10.457
x²-y²	-1.936
xy	5.516
xz	0.000
yz	0.000

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

	x	y	z
x	5.215	-1.210	0.000
y	-1.210	5.027	0.000
z	0.000	0.000	3.784

<r²> (average value of r²) Å²

<r²>	408.453
(<r²>)^1/2	20.210

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

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