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	hartrees
Energy at 0K	-539.434072
Energy at 298.15K	-539.439507
Nuclear repulsion energy	102.603510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3023	16.68
2	A'	3102	2982	15.60
3	A'	3059	2940	15.37
4	A'	1469	1412	2.48
5	A'	1464	1407	0.56
6	A'	1387	1333	5.26
7	A'	1293	1243	37.41
8	A'	1095	1053	0.88
9	A'	989	951	21.13
10	A'	680	654	27.93
11	A'	328	316	3.10
12	A"	3177	3053	18.17
13	A"	3153	3031	0.32
14	A"	1450	1394	8.03
15	A"	1257	1208	0.57
16	A"	1059	1018	0.03
17	A"	782	752	3.88
18	A"	265	255	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.667	0.000
C2	0.000	0.812	0.000
H3	1.967	1.664	0.000
H4	1.847	0.125	0.890
H5	1.847	0.125	-0.890
Cl6	-0.820	-0.792	0.000
H7	-0.364	1.338	0.891
H8	-0.364	1.338	-0.891

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5084	1.1005	1.0978	1.0978	2.7415	2.1736	2.1736
C2	1.5084		2.1434	2.1622	2.1622	1.8016	1.0965	1.0965
H3	1.1005	2.1434		1.7817	1.7817	3.7145	2.5169	2.5169
H4	1.0978	2.1622	1.7817		1.7804	2.9571	2.5217	3.0872
H5	1.0978	2.1622	1.7817	1.7804		2.9571	3.0872	2.5217
Cl6	2.7415	1.8016	3.7145	2.9571	2.9571		2.3530	2.3530
H7	2.1736	1.0965	2.5169	2.5217	3.0872	2.3530		1.7815
H8	2.1736	1.0965	2.5169	3.0872	2.5217	2.3530	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.534	C1	C2	H7	112.145
C1	C2	H8	112.145	C2	C1	H3	109.495
C2	C1	H4	111.146	C2	C1	H5	111.146
H3	C1	H4	108.295	H3	C1	H5	108.295
H4	C1	H5	108.373	Cl6	C2	H7	105.993
Cl6	C2	H8	105.993	H7	C2	H8	108.656

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

using model chemistry: B1B95/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	-0.042
2	C	-0.115
3	H	0.041
4	H	0.052
5	H	0.052
6	Cl	-0.150
7	H	0.080
8	H	0.080

	x	y	z	Total
	1.121	1.770	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	5.118	0.963	0.000
y	0.963	5.436	0.000
z	0.000	0.000	3.921

<r²>	78.941
(<r²>)^1/2	8.885

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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