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	hartrees
Energy at 0K	-539.123464
Energy at 298.15K	-539.128833
Nuclear repulsion energy	101.649815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3041	15.93
2	A'	3012	2994	16.08
3	A'	2975	2958	15.17
4	A'	1424	1416	2.27
5	A'	1415	1407	0.53
6	A'	1340	1333	4.85
7	A'	1246	1239	36.64
8	A'	1061	1055	1.09
9	A'	957	951	22.16
10	A'	651	647	26.77
11	A'	323	321	3.40
12	A"	3088	3070	18.79
13	A"	3064	3046	0.00
14	A"	1403	1395	7.89
15	A"	1217	1210	0.61
16	A"	1023	1017	0.04
17	A"	763	758	4.11
18	A"	260	258	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.679	0.000
C2	0.000	0.821	0.000
H3	1.976	1.688	0.000
H4	1.864	0.135	0.898
H5	1.864	0.135	-0.898
Cl6	-0.825	-0.803	0.000
H7	-0.372	1.346	0.900
H8	-0.372	1.346	-0.900

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5183	1.1106	1.1076	1.1076	2.7676	2.1916	2.1916
C2	1.5183		2.1582	2.1796	2.1796	1.8214	1.1068	1.1068
H3	1.1106	2.1582		1.7976	1.7976	3.7490	2.5378	2.5378
H4	1.1076	2.1796	1.7976		1.7964	2.9865	2.5427	3.1144
H5	1.1076	2.1796	1.7976	1.7964		2.9865	3.1144	2.5427
Cl6	2.7676	1.8214	3.7490	2.9865	2.9865		2.3739	2.3739
H7	2.1916	1.1068	2.5378	2.5427	3.1144	2.3739		1.8004
H8	2.1916	1.1068	2.5378	3.1144	2.5427	2.3739	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.610	C1	C2	H7	112.255
C1	C2	H8	112.255	C2	C1	H3	109.377
C2	C1	H4	111.238	C2	C1	H5	111.238
H3	C1	H4	108.260	H3	C1	H5	108.260
H4	C1	H5	108.372	Cl6	C2	H7	105.731
Cl6	C2	H8	105.731	H7	C2	H8	108.845

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

using model chemistry: PBEPBE/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	-0.048
2	C	-0.122
3	H	0.043
4	H	0.053
5	H	0.053
6	Cl	-0.142
7	H	0.081
8	H	0.081

	x	y	z	Total
	1.099	1.731	0.000	2.050
CHELPG
AIM
ESP

	x	y	z
x	5.325	1.016	0.000
y	1.016	5.594	0.000
z	0.000	0.000	4.029

<r²>	80.222
(<r²>)^1/2	8.957

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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