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	hartrees
Energy at 0K	-539.157033
Energy at 298.15K	-539.162497
HF Energy	-539.157033
Nuclear repulsion energy	102.711779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3004	19.19
2	A'	3126	2971	14.30
3	A'	3081	2927	14.23
4	A'	1528	1452	3.58
5	A'	1517	1442	1.54
6	A'	1438	1367	8.84
7	A'	1346	1279	39.08
8	A'	1111	1056	1.16
9	A'	1007	957	21.93
10	A'	694	660	27.92
11	A'	336	320	3.04
12	A"	3196	3037	18.84
13	A"	3171	3014	1.30
14	A"	1512	1436	8.71
15	A"	1295	1231	0.70
16	A"	1101	1046	0.00
17	A"	797	758	4.56
18	A"	269	255	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.660	0.000
C2	0.000	0.811	0.000
H3	1.970	1.653	0.000
H4	1.846	0.119	0.887
H5	1.846	0.119	-0.887
Cl6	-0.823	-0.788	0.000
H7	-0.355	1.340	0.887
H8	-0.355	1.340	-0.887

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5126	1.0965	1.0937	1.0937	2.7413	2.1696	2.1696
C2	1.5126		2.1427	2.1619	2.1619	1.7978	1.0921	1.0921
H3	1.0965	2.1427		1.7762	1.7762	3.7092	2.5080	2.5080
H4	1.0937	2.1619	1.7762		1.7744	2.9552	2.5165	3.0792
H5	1.0937	2.1619	1.7762	1.7744		2.9552	3.0792	2.5165
Cl6	2.7413	1.7978	3.7092	2.9552	2.9552		2.3521	2.3521
H7	2.1696	1.0921	2.5080	2.5165	3.0792	2.3521		1.7746
H8	2.1696	1.0921	2.5080	3.0792	2.5165	2.3521	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.519	C1	C2	H7	111.790
C1	C2	H8	111.790	C2	C1	H3	109.389
C2	C1	H4	111.079	C2	C1	H5	111.079
H3	C1	H4	108.388	H3	C1	H5	108.388
H4	C1	H5	108.436	Cl6	C2	H7	106.385
Cl6	C2	H8	106.385	H7	C2	H8	108.671

All results from a given calculation for CH₃CH₂Cl (Ethyl chloride)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.518
2	C	-0.428
3	H	0.185
4	H	0.199
5	H	0.199
6	Cl	-0.080
7	H	0.222
8	H	0.222

	x	y	z	Total
	1.191	1.888	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	4.816	0.946	0.000
y	0.946	5.215	0.000
z	0.000	0.000	3.819

<r²>	78.917
(<r²>)^1/2	8.884

All results from a given calculation for CH3CH2Cl (Ethyl chloride)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂Cl (Ethyl chloride)