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	hartrees
Energy at 0K	-539.171267
Energy at 298.15K	-539.176621
Nuclear repulsion energy	102.106026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3022	19.75
2	A'	3014	2994	10.94
3	A'	2971	2952	15.31
4	A'	1447	1437	3.17
5	A'	1435	1426	1.11
6	A'	1356	1347	6.58
7	A'	1260	1252	30.08
8	A'	1058	1051	0.68
9	A'	953	947	22.43
10	A'	647	643	25.68
11	A'	320	318	2.96
12	A"	3077	3057	14.58
13	A"	3051	3031	1.97
14	A"	1428	1419	9.34
15	A"	1229	1221	0.23
16	A"	1035	1029	0.01
17	A"	762	757	3.24
18	A"	243	242	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.675	0.000
C2	0.000	0.820	0.000
H3	1.969	1.675	0.000
H4	1.855	0.136	0.890
H5	1.855	0.136	-0.890
Cl6	-0.823	-0.800	0.000
H7	-0.367	1.338	0.892
H8	-0.367	1.338	-0.892

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5147	1.1006	1.0972	1.0972	2.7584	2.1796	2.1796
C2	1.5147		2.1466	2.1679	2.1679	1.8164	1.0953	1.0953
H3	1.1006	2.1466		1.7814	1.7814	3.7306	2.5234	2.5234
H4	1.0972	2.1679	1.7814		1.7805	2.9729	2.5261	3.0918
H5	1.0972	2.1679	1.7814	1.7805		2.9729	3.0918	2.5261
Cl6	2.7584	1.8164	3.7306	2.9729	2.9729		2.3606	2.3606
H7	2.1796	1.0953	2.5234	2.5261	3.0918	2.3606		1.7849
H8	2.1796	1.0953	2.5234	3.0918	2.5261	2.3606	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.480	C1	C2	H7	112.255
C1	C2	H8	112.255	C2	C1	H3	109.305
C2	C1	H4	111.195	C2	C1	H5	111.195
H3	C1	H4	108.296	H3	C1	H5	108.296
H4	C1	H5	108.462	Cl6	C2	H7	105.652
Cl6	C2	H8	105.652	H7	C2	H8	109.133

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

using model chemistry: PBEPBE/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	-0.605
2	C	-0.158
3	H	0.201
4	H	0.226
5	H	0.226
6	Cl	-0.257
7	H	0.184
8	H	0.184

	x	y	z	Total
	1.160	1.808	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	7.046	0.915	0.000
y	0.915	6.961	0.000
z	0.000	0.000	5.647

<r²>	80.018
(<r²>)^1/2	8.945

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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