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	hartrees
Energy at 0K	-539.435057
Energy at 298.15K	-539.440514
Nuclear repulsion energy	102.523237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3023	15.98
2	A'	3111	2981	15.57
3	A'	3067	2939	15.07
4	A'	1479	1417	2.77
5	A'	1474	1412	0.76
6	A'	1397	1339	5.99
7	A'	1304	1250	37.02
8	A'	1100	1054	0.86
9	A'	996	954	21.84
10	A'	686	658	27.90
11	A'	334	320	3.09
12	A"	3186	3053	16.96
13	A"	3162	3030	0.50
14	A"	1460	1399	8.43
15	A"	1266	1213	0.61
16	A"	1068	1023	0.04
17	A"	789	756	4.08
18	A"	268	256	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.667	0.000
C2	0.000	0.812	0.000
H3	1.968	1.666	0.000
H4	1.849	0.126	0.891
H5	1.849	0.126	-0.891
Cl6	-0.821	-0.792	0.000
H7	-0.364	1.338	0.891
H8	-0.364	1.338	-0.891

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5102	1.1010	1.0984	1.0984	2.7446	2.1751	2.1751
C2	1.5102		2.1447	2.1644	2.1644	1.8023	1.0972	1.0972
H3	1.1010	2.1447		1.7828	1.7828	3.7173	2.5174	2.5174
H4	1.0984	2.1644	1.7828		1.7815	2.9610	2.5236	3.0894
H5	1.0984	2.1644	1.7828	1.7815		2.9610	3.0894	2.5236
Cl6	2.7446	1.8023	3.7173	2.9610	2.9610		2.3544	2.3544
H7	2.1751	1.0972	2.5174	2.5236	3.0894	2.3544		1.7826
H8	2.1751	1.0972	2.5174	3.0894	2.5236	2.3544	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.597	C1	C2	H7	112.094
C1	C2	H8	112.094	C2	C1	H3	109.441
C2	C1	H4	111.156	C2	C1	H5	111.156
H3	C1	H4	108.310	H3	C1	H5	108.310
H4	C1	H5	108.380	Cl6	C2	H7	106.013
Cl6	C2	H8	106.013	H7	C2	H8	108.661

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.076
2	C	-0.135
3	H	0.053
4	H	0.064
5	H	0.064
6	Cl	-0.153
7	H	0.092
8	H	0.092

	x	y	z	Total
	1.139	1.796	0.000	2.127
CHELPG
AIM
ESP

<r²>	79.072
(<r²>)^1/2	8.892

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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