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	hartrees
Energy at 0K	-539.461221
Energy at 298.15K	-539.466685
Nuclear repulsion energy	102.739917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3001	24.44
2	A'	3110	2975	13.45
3	A'	3060	2928	15.25
4	A'	1502	1437	3.51
5	A'	1492	1427	1.12
6	A'	1417	1355	8.02
7	A'	1331	1274	39.48
8	A'	1101	1053	0.80
9	A'	996	953	23.29
10	A'	683	654	30.54
11	A'	334	319	2.93
12	A"	3177	3039	19.57
13	A"	3147	3011	3.60
14	A"	1485	1421	9.02
15	A"	1283	1227	1.56
16	A"	1089	1041	0.08
17	A"	793	758	4.86
18	A"	266	255	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.666	0.000
C2	0.000	0.812	0.000
H3	1.964	1.657	0.000
H4	1.845	0.128	0.885
H5	1.845	0.128	-0.885
Cl6	-0.821	-0.791	0.000
H7	-0.358	1.333	0.886
H8	-0.358	1.333	-0.886

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5100	1.0936	1.0906	1.0906	2.7428	2.1666	2.1666
C2	1.5100		2.1382	2.1579	2.1579	1.8013	1.0884	1.0884
H3	1.0936	2.1382		1.7708	1.7708	3.7083	2.5067	2.5067
H4	1.0906	2.1579	1.7708		1.7697	2.9559	2.5115	3.0731
H5	1.0906	2.1579	1.7708	1.7697		2.9559	3.0731	2.5115
Cl6	2.7428	1.8013	3.7083	2.9559	2.9559		2.3475	2.3475
H7	2.1666	1.0884	2.5067	2.5115	3.0731	2.3475		1.7721
H8	2.1666	1.0884	2.5067	3.0731	2.5115	2.3475	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.548	C1	C2	H7	111.962
C1	C2	H8	111.962	C2	C1	H3	109.377
C2	C1	H4	111.124	C2	C1	H5	111.124
H3	C1	H4	108.338	H3	C1	H5	108.338
H4	C1	H5	108.456	Cl6	C2	H7	106.013
Cl6	C2	H8	106.013	H7	C2	H8	108.997

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

using model chemistry: mPW1PW91/6-311G**

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	-0.329
2	C	-0.336
3	H	0.130
4	H	0.146
5	H	0.146
6	Cl	-0.120
7	H	0.181
8	H	0.181

	x	y	z	Total
	1.232	1.925	0.000	2.285
CHELPG
AIM
ESP

	x	y	z
x	5.260	1.092	0.000
y	1.092	5.661	0.000
z	0.000	0.000	3.946

<r²>	79.187
(<r²>)^1/2	8.899

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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