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	hartrees
Energy at 0K	-539.412350
Energy at 298.15K	-539.417789
Nuclear repulsion energy	102.757579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2992	23.11
2	A'	3085	2967	10.94
3	A'	3038	2922	15.95
4	A'	1494	1437	3.19
5	A'	1486	1429	1.27
6	A'	1408	1353	6.43
7	A'	1312	1261	31.39
8	A'	1091	1049	0.71
9	A'	987	949	21.54
10	A'	676	650	26.06
11	A'	330	317	2.82
12	A"	3149	3028	17.62
13	A"	3121	3002	2.47
14	A"	1477	1420	8.79
15	A"	1272	1223	0.37
16	A"	1074	1033	0.01
17	A"	787	757	3.47
18	A"	258	248	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.667	0.000
C2	0.000	0.812	0.000
H3	1.964	1.659	0.000
H4	1.846	0.130	0.884
H5	1.846	0.130	-0.884
Cl6	-0.820	-0.792	0.000
H7	-0.360	1.333	0.885
H8	-0.360	1.333	-0.885

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5089	1.0936	1.0902	1.0902	2.7426	2.1664	2.1664
C2	1.5089		2.1385	2.1570	2.1570	1.8012	1.0882	1.0882
H3	1.0936	2.1385		1.7699	1.7699	3.7088	2.5077	2.5077
H4	1.0902	2.1570	1.7699		1.7682	2.9560	2.5124	3.0726
H5	1.0902	2.1570	1.7699	1.7682		2.9560	3.0726	2.5124
Cl6	2.7426	1.8012	3.7088	2.9560	2.9560		2.3472	2.3472
H7	2.1664	1.0882	2.5077	2.5124	3.0726	2.3472		1.7695
H8	2.1664	1.0882	2.5077	3.0726	2.5124	2.3472	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.595	C1	C2	H7	112.042
C1	C2	H8	112.042	C2	C1	H3	109.477
C2	C1	H4	111.158	C2	C1	H5	111.158
H3	C1	H4	108.287	H3	C1	H5	108.287
H4	C1	H5	108.384	Cl6	C2	H7	106.006
Cl6	C2	H8	106.006	H7	C2	H8	108.790

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

using model chemistry: B3PW91/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	-0.258
2	C	-0.096
3	H	0.092
4	H	0.106
5	H	0.106
6	Cl	-0.183
7	H	0.117
8	H	0.117

	x	y	z	Total
	1.146	1.808	0.000	2.141
CHELPG
AIM
ESP

<r²>	78.985
(<r²>)^1/2	8.887

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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