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	hartrees
Energy at 0K	-539.472726
Energy at 298.15K	-539.478163
Nuclear repulsion energy	101.992268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2998	43.54
2	A'	3087	2983	3.10
3	A'	3034	2931	20.43
4	A'	1519	1468	3.71
5	A'	1506	1455	1.17
6	A'	1431	1383	7.13
7	A'	1338	1293	44.39
8	A'	1096	1059	1.25
9	A'	985	951	22.11
10	A'	649	627	34.79
11	A'	330	319	3.07
12	A"	3151	3044	24.94
13	A"	3115	3010	7.86
14	A"	1502	1452	9.46
15	A"	1289	1246	1.55
16	A"	1092	1055	0.25
17	A"	797	770	4.51
18	A"	266	257	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.683	0.000
C2	0.000	0.822	0.000
H3	1.967	1.678	0.000
H4	1.858	0.148	0.885
H5	1.858	0.148	-0.885
Cl6	-0.824	-0.805	0.000
H7	-0.365	1.339	0.886
H8	-0.365	1.339	-0.886

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5148	1.0956	1.0917	1.0917	2.7662	2.1740	2.1740
C2	1.5148		2.1447	2.1659	2.1659	1.8240	1.0888	1.0888
H3	1.0956	2.1447		1.7710	1.7710	3.7351	2.5175	2.5175
H4	1.0917	2.1659	1.7710		1.7702	2.9805	2.5222	3.0821
H5	1.0917	2.1659	1.7710	1.7702		2.9805	3.0821	2.5222
Cl6	2.7662	1.8240	3.7351	2.9805	2.9805		2.3648	2.3648
H7	2.1740	1.0888	2.5175	2.5222	3.0821	2.3648		1.7725
H8	2.1740	1.0888	2.5175	3.0821	2.5222	2.3648	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.556	C1	C2	H7	112.188
C1	C2	H8	112.188	C2	C1	H3	109.437
C2	C1	H4	111.356	C2	C1	H5	111.356
H3	C1	H4	108.124	H3	C1	H5	108.124
H4	C1	H5	108.334	Cl6	C2	H7	105.772
Cl6	C2	H8	105.772	H7	C2	H8	108.967

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

using model chemistry: B3LYP/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	ESP
1	C	-0.601	-0.115
2	C	-0.468	0.006
3	H	0.215	0.046
4	H	0.230	0.059
5	H	0.230	0.059
6	Cl	-0.115	-0.224
7	H	0.255	0.085
8	H	0.255	0.085

	x	y	z	Total
	1.256	1.993	0.000	2.356
CHELPG
AIM
ESP	1.241	2.058	0.000	2.403

	x	y	z
x	5.261	1.153	0.000
y	1.153	5.740	0.000
z	0.000	0.000	3.935

<r²>	80.424
(<r²>)^1/2	8.968

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

using model chemistry: B3LYP/6-311G*

States and conformations

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