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	hartrees
Energy at 0K	-539.451558
Energy at 298.15K	-539.456987
HF Energy	-539.451558
Nuclear repulsion energy	102.771027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3000	24.03
2	A'	3112	2977	9.34
3	A'	3061	2928	15.53
4	A'	1508	1442	3.46
5	A'	1502	1437	1.57
6	A'	1424	1362	6.48
7	A'	1319	1262	31.91
8	A'	1098	1050	0.74
9	A'	996	953	19.92
10	A'	686	656	26.13
11	A'	338	324	2.67
12	A"	3176	3038	12.78
13	A"	3143	3007	6.04
14	A"	1484	1420	9.48
15	A"	1278	1222	0.19
16	A"	1082	1035	0.02
17	A"	798	763	2.87
18	A"	232	222	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.662	0.000
C2	0.000	0.813	0.000
H3	1.965	1.651	0.000
H4	1.842	0.124	0.884
H5	1.842	0.124	-0.884
Cl6	-0.822	-0.789	0.000
H7	-0.355	1.333	0.885
H8	-0.355	1.333	-0.885

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5119	1.0912	1.0886	1.0886	2.7418	2.1654	2.1654
C2	1.5119		2.1369	2.1559	2.1559	1.8004	1.0861	1.0861
H3	1.0912	2.1369		1.7690	1.7690	3.7046	2.5035	2.5035
H4	1.0886	2.1559	1.7690		1.7683	2.9511	2.5069	3.0684
H5	1.0886	2.1559	1.7690	1.7683		2.9511	3.0684	2.5069
Cl6	2.7418	1.8004	3.7046	2.9511	2.9511		2.3462	2.3462
H7	2.1654	1.0861	2.5035	2.5069	3.0684	2.3462		1.7704
H8	2.1654	1.0861	2.5035	3.0684	2.5069	2.3462	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.440	C1	C2	H7	111.866
C1	C2	H8	111.866	C2	C1	H3	109.283
C2	C1	H4	110.947	C2	C1	H5	110.947
H3	C1	H4	108.491	H3	C1	H5	108.491
H4	C1	H5	108.614	Cl6	C2	H7	106.084
Cl6	C2	H8	106.084	H7	C2	H8	109.176

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

using model chemistry: wB97X-D/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	-0.803
2	C	-0.225
3	H	0.256
4	H	0.287
5	H	0.287
6	Cl	-0.282
7	H	0.240
8	H	0.240

	x	y	z	Total
	1.177	1.859	0.000	2.200
CHELPG
AIM
ESP

	x	y	z
x	6.619	0.826	0.000
y	0.826	6.612	0.000
z	0.000	0.000	5.419

<r²>	79.017
(<r²>)^1/2	8.889

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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