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	hartrees
Energy at 0K	-539.387660
Energy at 298.15K	-539.393046
HF Energy	-539.387660
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3013	29.98
2	A'	3041	2982	17.47
3	A'	2997	2938	20.99
4	A'	1504	1475	2.24
5	A'	1490	1461	0.92
6	A'	1411	1383	4.30
7	A'	1313	1288	45.81
8	A'	1079	1057	1.28
9	A'	967	949	21.03
10	A'	631	618	33.40
11	A'	328	321	3.76
12	A"	3110	3050	33.26
13	A"	3086	3025	1.11
14	A"	1486	1457	6.57
15	A"	1266	1242	0.64
16	A"	1072	1051	0.00
17	A"	785	770	3.87
18	A"	263	257	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.680	0.000
C2	0.000	0.824	0.000
H3	1.973	1.682	0.000
H4	1.860	0.140	0.891
H5	1.860	0.140	-0.891
Cl6	-0.827	-0.805	0.000
H7	-0.363	1.348	0.892
H8	-0.363	1.348	-0.892

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5211	1.1017	1.0980	1.0980	2.7720	2.1833	2.1833
C2	1.5211		2.1510	2.1729	2.1729	1.8267	1.0966	1.0966
H3	1.1017	2.1510		1.7846	1.7846	3.7441	2.5226	2.5226
H4	1.0980	2.1729	1.7846		1.7826	2.9837	2.5299	3.0955
H5	1.0980	2.1729	1.7846	1.7826		2.9837	3.0955	2.5299
Cl6	2.7720	1.8267	3.7441	2.9837	2.9837		2.3759	2.3759
H7	2.1833	1.0966	2.5226	2.5299	3.0955	2.3759		1.7849
H8	2.1833	1.0966	2.5226	3.0955	2.5299	2.3759	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.463	C1	C2	H7	112.020
C1	C2	H8	112.020	C2	C1	H3	109.147
C2	C1	H4	111.092	C2	C1	H5	111.092
H3	C1	H4	108.449	H3	C1	H5	108.449
H4	C1	H5	108.537	Cl6	C2	H7	106.020
Cl6	C2	H8	106.020	H7	C2	H8	108.946

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

using model chemistry: B97D3/6-31G*

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	-0.448
2	C	-0.361
3	H	0.161
4	H	0.176
5	H	0.176
6	Cl	-0.100
7	H	0.198
8	H	0.198

	x	y	z	Total
	1.204	1.911	0.000	2.259
CHELPG
AIM
ESP

	x	y	z
x	4.978	1.020	0.000
y	1.020	5.374	0.000
z	0.000	0.000	3.878

<r²>	80.179
(<r²>)^1/2	8.954

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

using model chemistry: B97D3/6-31G*

States and conformations

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