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	hartrees
Energy at 0K	-539.482295
Energy at 298.15K	-539.487729
HF Energy	-539.482295
Nuclear repulsion energy	101.938102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2996	34.75
2	A'	3089	2982	2.99
3	A'	3034	2929	17.18
4	A'	1505	1453	3.24
5	A'	1497	1445	1.04
6	A'	1423	1374	6.24
7	A'	1324	1278	42.75
8	A'	1090	1052	0.81
9	A'	981	947	21.07
10	A'	648	625	32.97
11	A'	330	318	3.42
12	A"	3152	3043	17.55
13	A"	3117	3009	6.39
14	A"	1487	1436	9.16
15	A"	1278	1234	0.61
16	A"	1077	1040	0.00
17	A"	795	768	2.79
18	A"	263	254	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.688	0.000
C2	0.000	0.825	0.000
H3	1.960	1.684	0.000
H4	1.855	0.155	0.885
H5	1.855	0.155	-0.885
Cl6	-0.822	-0.809	0.000
H7	-0.366	1.338	0.886
H8	-0.366	1.338	-0.886

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5128	1.0941	1.0903	1.0903	2.7686	2.1709	2.1709
C2	1.5128		2.1400	2.1617	2.1617	1.8292	1.0873	1.0873
H3	1.0941	2.1400		1.7700	1.7700	3.7357	2.5127	2.5127
H4	1.0903	2.1617	1.7700		1.7694	2.9796	2.5162	3.0769
H5	1.0903	2.1617	1.7700	1.7694		2.9796	3.0769	2.5162
Cl6	2.7686	1.8292	3.7357	2.9796	2.9796		2.3672	2.3672
H7	2.1709	1.0873	2.5127	2.5162	3.0769	2.3672		1.7723
H8	2.1709	1.0873	2.5127	3.0769	2.5162	2.3672	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.525	C1	C2	H7	112.181
C1	C2	H8	112.181	C2	C1	H3	109.297
C2	C1	H4	111.246	C2	C1	H5	111.246
H3	C1	H4	108.246	H3	C1	H5	108.246
H4	C1	H5	108.464	Cl6	C2	H7	105.688
Cl6	C2	H8	105.688	H7	C2	H8	109.176

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

using model chemistry: B3LYP/TZVP

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	-0.330
2	C	-0.182
3	H	0.116
4	H	0.129
5	H	0.129
6	Cl	-0.159
7	H	0.149
8	H	0.149

	x	y	z	Total
	1.183	1.930	0.000	2.264
CHELPG
AIM
ESP

	x	y	z
x	5.553	1.028	0.000
y	1.028	5.909	0.000
z	0.000	0.000	4.397

<r²>	80.311
(<r²>)^1/2	8.962

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

using model chemistry: B3LYP/TZVP

States and conformations

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