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	hartrees
Energy at 0K	-539.368584
Energy at 298.15K	-539.374027
Nuclear repulsion energy	102.269789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3022	16.87
2	A'	3090	2982	15.63
3	A'	3046	2940	15.76
4	A'	1471	1420	2.70
5	A'	1466	1415	0.74
6	A'	1390	1342	5.54
7	A'	1296	1251	37.20
8	A'	1092	1054	0.90
9	A'	989	954	22.06
10	A'	677	653	28.03
11	A'	332	320	3.18
12	A"	3164	3054	18.09
13	A"	3141	3031	0.43
14	A"	1453	1402	8.26
15	A"	1259	1215	0.60
16	A"	1061	1024	0.04
17	A"	786	758	4.14
18	A"	267	258	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.673	0.000
C2	0.000	0.814	0.000
H3	1.968	1.675	0.000
H4	1.855	0.132	0.892
H5	1.855	0.132	-0.892
Cl6	-0.822	-0.796	0.000
H7	-0.366	1.340	0.892
H8	-0.366	1.340	-0.892

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5122	1.1031	1.1001	1.1001	2.7530	2.1783	2.1783
C2	1.5122		2.1478	2.1685	2.1685	1.8079	1.0990	1.0990
H3	1.1031	2.1478		1.7853	1.7853	3.7270	2.5209	2.5209
H4	1.1001	2.1685	1.7853		1.7842	2.9713	2.5286	3.0949
H5	1.1001	2.1685	1.7853	1.7842		2.9713	3.0949	2.5286
Cl6	2.7530	1.8079	3.7270	2.9713	2.9713		2.3599	2.3599
H7	2.1783	1.0990	2.5209	2.5286	3.0949	2.3599		1.7850
H8	2.1783	1.0990	2.5209	3.0949	2.5286	2.3599	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.720	C1	C2	H7	112.104
C1	C2	H8	112.104	C2	C1	H3	109.419
C2	C1	H4	111.235	C2	C1	H5	111.235
H3	C1	H4	108.246	H3	C1	H5	108.246
H4	C1	H5	108.363	Cl6	C2	H7	105.964
Cl6	C2	H8	105.964	H7	C2	H8	108.606

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

using model chemistry: B3PW91/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	-0.077
2	C	-0.134
3	H	0.053
4	H	0.064
5	H	0.064
6	Cl	-0.153
7	H	0.092
8	H	0.092

	x	y	z	Total
	1.142	1.800	0.000	2.132
CHELPG
AIM
ESP

<r²>	79.416
(<r²>)^1/2	8.912

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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