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	hartrees
Energy at 0K	-538.200741
Energy at 298.15K	-538.206310
HF Energy	-538.200741
Nuclear repulsion energy	102.949905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	2932	45.93
2	A'	3224	2916	4.61
3	A'	3165	2863	24.25
4	A'	1619	1464	2.42
5	A'	1613	1460	1.10
6	A'	1539	1392	3.79
7	A'	1435	1298	45.47
8	A'	1168	1057	1.36
9	A'	1046	946	19.16
10	A'	707	640	44.12
11	A'	354	320	3.07
12	A"	3295	2981	17.27
13	A"	3244	2935	14.36
14	A"	1601	1448	7.61
15	A"	1380	1248	0.08
16	A"	1170	1058	0.00
17	A"	845	765	1.82
18	A"	275	249	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.662	0.000
C2	0.000	0.813	0.000
H3	1.962	1.646	0.000
H4	1.841	0.128	0.878
H5	1.841	0.128	-0.878
Cl6	-0.822	-0.789	0.000
H7	-0.353	1.328	0.878
H8	-0.353	1.328	-0.878

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5128	1.0849	1.0815	1.0815	2.7425	2.1603	2.1603
C2	1.5128		2.1320	2.1521	2.1521	1.8003	1.0771	1.0771
H3	1.0849	2.1320		1.7582	1.7582	3.6988	2.4967	2.4967
H4	1.0815	2.1521	1.7582		1.7560	2.9502	2.5013	3.0560
H5	1.0815	2.1521	1.7582	1.7560		2.9502	3.0560	2.5013
Cl6	2.7425	1.8003	3.6988	2.9502	2.9502		2.3389	2.3389
H7	2.1603	1.0771	2.4967	2.5013	3.0560	2.3389		1.7555
H8	2.1603	1.0771	2.4967	3.0560	2.5013	2.3389	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.444	C1	C2	H7	111.949
C1	C2	H8	111.949	C2	C1	H3	109.207
C2	C1	H4	111.008	C2	C1	H5	111.008
H3	C1	H4	108.503	H3	C1	H5	108.503
H4	C1	H5	108.542	Cl6	C2	H7	106.001
Cl6	C2	H8	106.001	H7	C2	H8	109.155

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

using model chemistry: HF/daug-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	-1.305
2	C	-0.460
3	H	0.624
4	H	0.420
5	H	0.420
6	Cl	-0.533
7	H	0.417
8	H	0.417

	x	y	z	Total
	1.253	2.009	0.000	2.367
CHELPG
AIM
ESP

	x	y	z
x	6.231	0.824	0.000
y	0.824	6.343	0.000
z	0.000	0.000	5.125

<r²>	79.045
(<r²>)^1/2	8.891

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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