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	hartrees
Energy at 0K	-539.426266
Energy at 298.15K	-539.431701
Nuclear repulsion energy	101.936843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3001	28.99
2	A'	3104	2980	9.99
3	A'	3053	2932	16.93
4	A'	1532	1471	2.48
5	A'	1520	1460	1.20
6	A'	1442	1385	4.53
7	A'	1342	1289	46.48
8	A'	1100	1056	1.32
9	A'	990	951	19.81
10	A'	660	633	32.23
11	A'	332	319	3.35
12	A"	3167	3041	23.24
13	A"	3139	3014	3.91
14	A"	1515	1455	6.83
15	A"	1291	1240	0.54
16	A"	1094	1050	0.00
17	A"	798	767	3.61
18	A"	267	257	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.679	0.000
C2	0.000	0.821	0.000
H3	1.969	1.677	0.000
H4	1.859	0.142	0.888
H5	1.859	0.142	-0.888
Cl6	-0.826	-0.803	0.000
H7	-0.361	1.343	0.888
H8	-0.361	1.343	-0.888

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5185	1.0977	1.0941	1.0941	2.7676	2.1769	2.1769
C2	1.5185		2.1473	2.1688	2.1688	1.8212	1.0919	1.0919
H3	1.0977	2.1473		1.7770	1.7770	3.7362	2.5162	2.5162
H4	1.0941	2.1688	1.7770		1.7753	2.9807	2.5244	3.0863
H5	1.0941	2.1688	1.7770	1.7753		2.9807	3.0863	2.5244
Cl6	2.7676	1.8212	3.7362	2.9807	2.9807		2.3683	2.3683
H7	2.1769	1.0919	2.5162	2.5244	3.0863	2.3683		1.7760
H8	2.1769	1.0919	2.5162	3.0863	2.5244	2.3683	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.605	C1	C2	H7	111.971
C1	C2	H8	111.971	C2	C1	H3	109.268
C2	C1	H4	111.182	C2	C1	H5	111.182
H3	C1	H4	108.336	H3	C1	H5	108.336
H4	C1	H5	108.449	Cl6	C2	H7	106.055
Cl6	C2	H8	106.055	H7	C2	H8	108.836

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.435	-0.086	-0.128
2	C	-0.349	0.042	-0.031
3	H	0.157	0.036	0.052
4	H	0.171	0.046	0.063
5	H	0.171	0.046	0.063
6	Cl	-0.103	-0.223	-0.209
7	H	0.194	0.069	0.095
8	H	0.194	0.069	0.095

	x	y	z	Total
	1.199	1.923	0.000	2.266
CHELPG	1.186	1.989	0.000	2.316
AIM
ESP	1.198	1.996	0.000	2.328

	x	y	z
x	4.851	0.997	0.000
y	0.997	5.297	0.000
z	0.000	0.000	3.826

<r²>	80.033
(<r²>)^1/2	8.946

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

using model chemistry: B3LYP/6-31G*

States and conformations

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