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	hartrees
Energy at 0K	-539.436990
Energy at 298.15K	-539.442420
Nuclear repulsion energy	101.892671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3002	29.11
2	A'	3094	2983	9.22
3	A'	3040	2931	18.77
4	A'	1507	1453	3.48
5	A'	1498	1444	1.43
6	A'	1421	1370	7.12
7	A'	1327	1280	47.44
8	A'	1090	1051	0.86
9	A'	982	947	21.89
10	A'	654	630	34.22
11	A'	331	319	3.27
12	A"	3159	3046	17.43
13	A"	3129	3017	5.81
14	A"	1490	1437	9.37
15	A"	1276	1230	0.76
16	A"	1083	1044	0.01
17	A"	793	764	3.13
18	A"	265	256	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.682	0.000
C2	0.000	0.821	0.000
H3	1.966	1.681	0.000
H4	1.861	0.146	0.887
H5	1.861	0.146	-0.887
Cl6	-0.826	-0.804	0.000
H7	-0.363	1.341	0.888
H8	-0.363	1.341	-0.888

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5183	1.0973	1.0937	1.0937	2.7700	2.1766	2.1766
C2	1.5183		2.1458	2.1692	2.1692	1.8231	1.0913	1.0913
H3	1.0973	2.1458		1.7759	1.7759	3.7376	2.5156	2.5156
H4	1.0937	2.1692	1.7759		1.7748	2.9845	2.5240	3.0861
H5	1.0937	2.1692	1.7759	1.7748		2.9845	3.0861	2.5240
Cl6	2.7700	1.8231	3.7376	2.9845	2.9845		2.3675	2.3675
H7	2.1766	1.0913	2.5156	2.5240	3.0861	2.3675		1.7769
H8	2.1766	1.0913	2.5156	3.0861	2.5240	2.3675	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.668	C1	C2	H7	111.998
C1	C2	H8	111.998	C2	C1	H3	109.189
C2	C1	H4	111.252	C2	C1	H5	111.252
H3	C1	H4	108.296	H3	C1	H5	108.296
H4	C1	H5	108.463	Cl6	C2	H7	105.907
Cl6	C2	H8	105.907	H7	C2	H8	109.003

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.462	-0.102
2	C	-0.334	-0.003
3	H	0.155	0.042
4	H	0.168	0.056
5	H	0.168	0.056
6	Cl	-0.076	-0.224
7	H	0.190	0.087
8	H	0.190	0.087

	x	y	z	Total
	1.238	1.997	0.000	2.350
CHELPG
AIM
ESP	1.237	2.061	0.000	2.404

	x	y	z
x	5.710	0.943	0.000
y	0.943	5.980	0.000
z	0.000	0.000	4.556

<r²>	80.474
(<r²>)^1/2	8.971

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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