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	hartrees
Energy at 0K	-539.500177
Energy at 298.15K	-539.505587
HF Energy	-539.500177
Nuclear repulsion energy	102.384644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2999	31.01
2	A'	3077	2979	8.00
3	A'	3027	2931	19.01
4	A'	1512	1464	2.10
5	A'	1500	1453	0.86
6	A'	1418	1373	3.60
7	A'	1311	1269	35.13
8	A'	1086	1052	0.69
9	A'	976	945	20.34
10	A'	659	638	30.12
11	A'	320	310	3.04
12	A"	3140	3040	20.88
13	A"	3110	3011	4.79
14	A"	1494	1447	7.41
15	A"	1276	1236	0.26
16	A"	1072	1038	0.00
17	A"	782	758	2.64
18	A"	253	245	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.665	0.000
C2	0.000	0.817	0.000
H3	1.970	1.657	0.000
H4	1.847	0.126	0.885
H5	1.847	0.126	-0.885
Cl6	-0.824	-0.792	0.000
H7	-0.357	1.336	0.887
H8	-0.357	1.336	-0.887

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5166	1.0939	1.0904	1.0904	2.7508	2.1724	2.1724
C2	1.5166		2.1421	2.1616	2.1616	1.8077	1.0880	1.0880
H3	1.0939	2.1421		1.7729	1.7729	3.7158	2.5116	2.5116
H4	1.0904	2.1616	1.7729		1.7709	2.9599	2.5144	3.0763
H5	1.0904	2.1616	1.7729	1.7709		2.9599	3.0763	2.5144
Cl6	2.7508	1.8077	3.7158	2.9599	2.9599		2.3523	2.3523
H7	2.1724	1.0880	2.5116	2.5144	3.0763	2.3523		1.7738
H8	2.1724	1.0880	2.5116	3.0763	2.5144	2.3523	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.384	C1	C2	H7	111.986
C1	C2	H8	111.986	C2	C1	H3	109.220
C2	C1	H4	110.966	C2	C1	H5	110.966
H3	C1	H4	108.517	H3	C1	H5	108.517
H4	C1	H5	108.589	Cl6	C2	H7	105.964
Cl6	C2	H8	105.964	H7	C2	H8	109.207

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

using model chemistry: TPSSh/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	-0.208
2	C	-0.059
3	H	0.075
4	H	0.091
5	H	0.091
6	Cl	-0.199
7	H	0.104
8	H	0.104

	x	y	z	Total
	1.167	1.846	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	5.952	1.007	0.000
y	1.007	6.118	0.000
z	0.000	0.000	4.585

<r²>	79.429
(<r²>)^1/2	8.912

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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