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	hartrees
Energy at 0K	-539.391801
Energy at 298.15K	-539.397250
HF Energy	-539.391801
Nuclear repulsion energy	102.447999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3004	23.54
2	A'	3123	2975	14.26
3	A'	3071	2925	17.79
4	A'	1513	1441	4.14
5	A'	1507	1435	2.01
6	A'	1431	1363	9.84
7	A'	1335	1272	42.04
8	A'	1102	1049	0.93
9	A'	1000	953	21.37
10	A'	691	658	29.43
11	A'	340	324	2.94
12	A"	3193	3041	15.93
13	A"	3163	3013	6.10
14	A"	1492	1421	10.22
15	A"	1281	1221	0.83
16	A"	1092	1041	0.00
17	A"	800	762	3.16
18	A"	243	232	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.666	0.000
C2	0.000	0.813	0.000
H3	1.970	1.659	0.000
H4	1.851	0.127	0.887
H5	1.851	0.127	-0.887
Cl6	-0.825	-0.792	0.000
H7	-0.353	1.339	0.888
H8	-0.353	1.339	-0.888

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5173	1.0952	1.0928	1.0928	2.7528	2.1712	2.1712
C2	1.5173		2.1441	2.1648	2.1648	1.8050	1.0908	1.0908
H3	1.0952	2.1441		1.7751	1.7751	3.7179	2.5078	2.5078
H4	1.0928	2.1648	1.7751		1.7748	2.9657	2.5159	3.0793
H5	1.0928	2.1648	1.7751	1.7748		2.9657	3.0793	2.5159
Cl6	2.7528	1.8050	3.7179	2.9657	2.9657		2.3564	2.3564
H7	2.1712	1.0908	2.5078	2.5159	3.0793	2.3564		1.7762
H8	2.1712	1.0908	2.5078	3.0793	2.5159	2.3564	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.612	C1	C2	H7	111.664
C1	C2	H8	111.664	C2	C1	H3	109.244
C2	C1	H4	111.027	C2	C1	H5	111.027
H3	C1	H4	108.441	H3	C1	H5	108.441
H4	C1	H5	108.587	Cl6	C2	H7	106.297
Cl6	C2	H8	106.297	H7	C2	H8	109.018

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.495
2	C	-0.367
3	H	0.166
4	H	0.180
5	H	0.180
6	Cl	-0.067
7	H	0.202
8	H	0.202

	x	y	z	Total
	1.239	1.988	0.000	2.342
CHELPG
AIM
ESP

	x	y	z
x	5.513	0.877	0.000
y	0.877	5.808	0.000
z	0.000	0.000	4.497

<r²>	79.518
(<r²>)^1/2	8.917

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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