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	hartrees
Energy at 0K	-538.200608
Energy at 298.15K	-538.206196
Nuclear repulsion energy	102.955960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	2949	45.71
2	A'	3221	2932	4.90
3	A'	3162	2879	24.42
4	A'	1619	1474	2.43
5	A'	1614	1469	1.09
6	A'	1540	1402	3.80
7	A'	1436	1307	45.51
8	A'	1169	1064	1.35
9	A'	1046	953	19.11
10	A'	708	645	43.97
11	A'	354	323	3.05
12	A"	3293	2998	17.46
13	A"	3242	2952	14.34
14	A"	1602	1458	7.63
15	A"	1380	1257	0.08
16	A"	1170	1066	0.00
17	A"	847	771	1.85
18	A"	279	254	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.662	0.000
C2	0.000	0.813	0.000
H3	1.963	1.646	0.000
H4	1.841	0.127	0.878
H5	1.841	0.127	-0.878
Cl6	-0.822	-0.789	0.000
H7	-0.353	1.329	0.878
H8	-0.353	1.329	-0.878

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5125	1.0852	1.0818	1.0818	2.7421	2.1599	2.1599
C2	1.5125		2.1329	2.1519	2.1519	1.8000	1.0774	1.0774
H3	1.0852	2.1329		1.7585	1.7585	3.6993	2.4970	2.4970
H4	1.0818	2.1519	1.7585		1.7561	2.9498	2.5012	3.0559
H5	1.0818	2.1519	1.7585	1.7561		2.9498	3.0559	2.5012
Cl6	2.7421	1.8000	3.6993	2.9498	2.9498		2.3395	2.3395
H7	2.1599	1.0774	2.4970	2.5012	3.0559	2.3395		1.7554
H8	2.1599	1.0774	2.4970	3.0559	2.5012	2.3395	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.453	C1	C2	H7	111.919
C1	C2	H8	111.919	C2	C1	H3	109.278
C2	C1	H4	111.005	C2	C1	H5	111.005
H3	C1	H4	108.481	H3	C1	H5	108.481
H4	C1	H5	108.521	Cl6	C2	H7	106.054
Cl6	C2	H8	106.054	H7	C2	H8	109.107

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

using model chemistry: HF/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	-0.883
2	C	-0.289
3	H	0.299
4	H	0.317
5	H	0.317
6	Cl	-0.322
7	H	0.281
8	H	0.281

	x	y	z	Total
	1.253	2.007	0.000	2.366
CHELPG
AIM
ESP

	x	y	z
x	6.212	0.831	0.000
y	0.831	6.327	0.000
z	0.000	0.000	5.100

<r²>	79.039
(<r²>)^1/2	8.890

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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