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	hartrees
Energy at 0K	-539.149277
Energy at 298.15K	-539.154752
HF Energy	-539.020144
Nuclear repulsion energy	102.412447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3006	23.62
2	A'	3138	2978	13.86
3	A'	3090	2933	15.36
4	A'	1552	1473	2.49
5	A'	1540	1462	1.58
6	A'	1461	1387	5.23
7	A'	1366	1297	43.91
8	A'	1116	1059	1.22
9	A'	1008	957	18.26
10	A'	686	651	29.01
11	A'	337	320	2.89
12	A"	3204	3041	21.82
13	A"	3179	3017	3.09
14	A"	1535	1457	6.88
15	A"	1311	1244	0.52
16	A"	1115	1058	0.01
17	A"	808	767	3.27
18	A"	271	258	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.665	0.000
C2	0.000	0.815	0.000
H3	1.973	1.657	0.000
H4	1.850	0.125	0.886
H5	1.850	0.125	-0.886
Cl6	-0.826	-0.793	0.000
H7	-0.352	1.343	0.887
H8	-0.352	1.343	-0.887

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5182	1.0949	1.0919	1.0919	2.7539	2.1711	2.1711
C2	1.5182		2.1458	2.1641	2.1641	1.8071	1.0900	1.0900
H3	1.0949	2.1458		1.7748	1.7748	3.7199	2.5082	2.5082
H4	1.0919	2.1641	1.7748		1.7726	2.9639	2.5158	3.0777
H5	1.0919	2.1641	1.7748	1.7726		2.9639	3.0777	2.5158
Cl6	2.7539	1.8071	3.7199	2.9639	2.9639		2.3601	2.3601
H7	2.1711	1.0900	2.5082	2.5158	3.0777	2.3601		1.7730
H8	2.1711	1.0900	2.5082	3.0777	2.5158	2.3601	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.523	C1	C2	H7	111.638
C1	C2	H8	111.638	C2	C1	H3	109.335
C2	C1	H4	110.957	C2	C1	H5	110.957
H3	C1	H4	108.501	H3	C1	H5	108.501
H4	C1	H5	108.521	Cl6	C2	H7	106.462
Cl6	C2	H8	106.462	H7	C2	H8	108.842

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

using model chemistry: B2PLYP/6-31G*

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	-0.455
2	C	-0.359
3	H	0.162
4	H	0.177
5	H	0.177
6	Cl	-0.098
7	H	0.198
8	H	0.198

	x	y	z	Total
	1.180	1.887	0.000	2.226
CHELPG
AIM
ESP

	x	y	z
x	4.749	0.956	0.000
y	0.956	5.210	0.000
z	0.000	0.000	3.792

<r²>	79.472
(<r²>)^1/2	8.915

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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