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	hartrees
Energy at 0K	-29.247212
Energy at 298.15K	-29.252614
Nuclear repulsion energy	42.376096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2998	46.14
2	A'	3073	2979	12.32
3	A'	3019	2927	25.52
4	A'	1512	1465	2.66
5	A'	1499	1453	0.87
6	A'	1419	1375	5.65
7	A'	1320	1279	50.72
8	A'	1079	1046	0.83
9	A'	967	937	20.72
10	A'	652	632	34.65
11	A'	322	312	3.34
12	A"	3142	3046	35.54
13	A"	3110	3014	7.63
14	A"	1493	1448	8.79
15	A"	1268	1230	0.49
16	A"	1073	1040	0.10
17	A"	782	758	2.65
18	A"	261	253	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.323	-0.133	0.000
C2	0.000	0.635	0.000
H3	2.158	0.583	0.000
H4	1.411	-0.767	0.889
H5	1.411	-0.767	-0.889
Cl6	-1.435	-0.511	0.000
H7	-0.113	1.258	0.891
H8	-0.113	1.258	-0.891

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5303	1.0997	1.0955	1.0955	2.7846	2.1896	2.1896
C2	1.5303		2.1587	2.1791	2.1791	1.8369	1.0932	1.0932
H3	1.0997	2.1587		1.7806	1.7806	3.7563	2.5316	2.5316
H4	1.0955	2.1791	1.7806		1.7785	2.9935	2.5351	3.0977
H5	1.0955	2.1791	1.7806	1.7785		2.9935	3.0977	2.5351
Cl6	2.7846	1.8369	3.7563	2.9935	2.9935		2.3817	2.3817
H7	2.1896	1.0932	2.5316	2.5351	3.0977	2.3817		1.7821
H8	2.1896	1.0932	2.5316	3.0977	2.5351	2.3817	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.258	C1	C2	H7	112.077
C1	C2	H8	112.077	C2	C1	H3	109.232
C2	C1	H4	111.095	C2	C1	H5	111.095
H3	C1	H4	108.407	H3	C1	H5	108.407
H4	C1	H5	108.526	Cl6	C2	H7	105.942
Cl6	C2	H8	105.942	H7	C2	H8	109.185

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

using model chemistry: B3LYP/CEP-121G*

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	-0.495
2	C	-0.281
3	H	0.168
4	H	0.181
5	H	0.181
6	Cl	-0.149
7	H	0.197
8	H	0.197

	x	y	z	Total
	1.869	1.266	0.000	2.257
CHELPG
AIM
ESP

	x	y	z
x	6.426	0.821	0.000
y	0.821	5.087	0.000
z	0.000	0.000	4.356

<r²>	57.854
(<r²>)^1/2	7.606

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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