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	hartrees
Energy at 0K	-539.426259
Energy at 298.15K	-539.431693
Nuclear repulsion energy	101.937815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2993	28.70
2	A'	3103	2972	10.25
3	A'	3053	2924	16.93
4	A'	1532	1467	2.50
5	A'	1520	1456	1.18
6	A'	1441	1381	4.55
7	A'	1341	1285	46.40
8	A'	1099	1053	1.30
9	A'	990	949	19.84
10	A'	658	631	32.31
11	A'	331	317	3.34
12	A"	3166	3033	23.40
13	A"	3138	3007	3.73
14	A"	1515	1451	6.83
15	A"	1291	1237	0.54
16	A"	1093	1047	0.00
17	A"	798	765	3.61
18	A"	268	257	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.679	0.000
C2	0.000	0.821	0.000
H3	1.969	1.677	0.000
H4	1.859	0.142	0.888
H5	1.859	0.142	-0.888
Cl6	-0.826	-0.803	0.000
H7	-0.361	1.343	0.888
H8	-0.361	1.343	-0.888

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5185	1.0977	1.0941	1.0941	2.7675	2.1769	2.1769
C2	1.5185		2.1473	2.1688	2.1688	1.8212	1.0919	1.0919
H3	1.0977	2.1473		1.7770	1.7770	3.7362	2.5162	2.5162
H4	1.0941	2.1688	1.7770		1.7753	2.9807	2.5243	3.0863
H5	1.0941	2.1688	1.7770	1.7753		2.9807	3.0863	2.5243
Cl6	2.7675	1.8212	3.7362	2.9807	2.9807		2.3683	2.3683
H7	2.1769	1.0919	2.5162	2.5243	3.0863	2.3683		1.7760
H8	2.1769	1.0919	2.5162	3.0863	2.5243	2.3683	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.605	C1	C2	H7	111.971
C1	C2	H8	111.971	C2	C1	H3	109.268
C2	C1	H4	111.183	C2	C1	H5	111.183
H3	C1	H4	108.336	H3	C1	H5	108.336
H4	C1	H5	108.449	Cl6	C2	H7	106.055
Cl6	C2	H8	106.055	H7	C2	H8	108.836

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

using model chemistry: B3LYPultrafine/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	-0.435
2	C	-0.349
3	H	0.157
4	H	0.171
5	H	0.171
6	Cl	-0.103
7	H	0.194
8	H	0.194

	x	y	z	Total
	1.199	1.923	0.000	2.266
CHELPG
AIM
ESP

	x	y	z
x	4.850	0.997	0.000
y	0.997	5.297	0.000
z	0.000	0.000	3.826

<r²>	80.032
(<r²>)^1/2	8.946

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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