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	hartrees
Energy at 0K	-539.458243
Energy at 298.15K	-539.463617
HF Energy	-539.458243
Nuclear repulsion energy	102.005337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3004	28.86
2	A'	3026	2980	11.34
3	A'	2980	2935	20.35
4	A'	1472	1450	2.38
5	A'	1461	1439	0.80
6	A'	1384	1362	4.41
7	A'	1284	1265	34.30
8	A'	1065	1049	0.70
9	A'	955	941	21.42
10	A'	625	615	31.24
11	A'	325	320	3.29
12	A"	3090	3043	21.22
13	A"	3062	3015	3.71
14	A"	1454	1432	8.08
15	A"	1249	1230	0.19
16	A"	1053	1036	0.00
17	A"	777	765	2.69
18	A"	250	246	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.681	0.000
C2	0.000	0.823	0.000
H3	1.965	1.678	0.000
H4	1.854	0.143	0.887
H5	1.854	0.143	-0.887
Cl6	-0.823	-0.804	0.000
H7	-0.366	1.338	0.890
H8	-0.366	1.338	-0.890

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5152	1.0971	1.0934	1.0934	2.7641	2.1768	2.1768
C2	1.5152		2.1433	2.1646	2.1646	1.8230	1.0913	1.0913
H3	1.0971	2.1433		1.7766	1.7766	3.7330	2.5186	2.5186
H4	1.0934	2.1646	1.7766		1.7750	2.9748	2.5211	3.0844
H5	1.0934	2.1646	1.7766	1.7750		2.9748	3.0844	2.5211
Cl6	2.7641	1.8230	3.7330	2.9748	2.9748		2.3638	2.3638
H7	2.1768	1.0913	2.5186	2.5211	3.0844	2.3638		1.7790
H8	2.1768	1.0913	2.5186	3.0844	2.5211	2.3638	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.455	C1	C2	H7	112.243
C1	C2	H8	112.243	C2	C1	H3	109.213
C2	C1	H4	111.124	C2	C1	H5	111.124
H3	C1	H4	108.390	H3	C1	H5	108.390
H4	C1	H5	108.520	Cl6	C2	H7	105.645
Cl6	C2	H8	105.645	H7	C2	H8	109.197

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.456
2	C	-0.040
3	H	0.146
4	H	0.185
5	H	0.185
6	Cl	-0.303
7	H	0.142
8	H	0.142

	x	y	z	Total
	1.183	1.853	0.000	2.198
CHELPG
AIM
ESP

	x	y	z
x	6.974	0.918	0.000
y	0.918	6.921	0.000
z	0.000	0.000	5.603

<r²>	80.097
(<r²>)^1/2	8.950

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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