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	hartrees
Energy at 0K	-539.345313
Energy at 298.15K	-539.350763
Nuclear repulsion energy	102.429866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3006	22.39
2	A'	3110	2975	14.41
3	A'	3064	2931	15.94
4	A'	1526	1460	3.37
5	A'	1515	1450	1.47
6	A'	1437	1374	7.54
7	A'	1343	1285	40.63
8	A'	1104	1057	1.30
9	A'	999	956	21.88
10	A'	681	652	28.86
11	A'	334	319	3.16
12	A"	3178	3040	22.01
13	A"	3153	3017	1.50
14	A"	1510	1444	8.24
15	A"	1291	1235	0.68
16	A"	1096	1049	0.00
17	A"	797	762	4.54
18	A"	268	257	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.668	0.000
C2	0.000	0.813	0.000
H3	1.968	1.664	0.000
H4	1.853	0.130	0.888
H5	1.853	0.130	-0.888
Cl6	-0.824	-0.794	0.000
H7	-0.357	1.340	0.887
H8	-0.357	1.340	-0.887

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5145	1.0973	1.0941	1.0941	2.7518	2.1720	2.1720
C2	1.5145		2.1445	2.1652	2.1652	1.8052	1.0925	1.0925
H3	1.0973	2.1445		1.7764	1.7764	3.7197	2.5101	2.5101
H4	1.0941	2.1652	1.7764		1.7751	2.9674	2.5203	3.0826
H5	1.0941	2.1652	1.7764	1.7751		2.9674	3.0826	2.5203
Cl6	2.7518	1.8052	3.7197	2.9674	2.9674		2.3577	2.3577
H7	2.1720	1.0925	2.5101	2.5203	3.0826	2.3577		1.7748
H8	2.1720	1.0925	2.5101	3.0826	2.5203	2.3577	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.676	C1	C2	H7	111.823
C1	C2	H8	111.823	C2	C1	H3	109.343
C2	C1	H4	111.178	C2	C1	H5	111.178
H3	C1	H4	108.315	H3	C1	H5	108.315
H4	C1	H5	108.425	Cl6	C2	H7	106.285
Cl6	C2	H8	106.285	H7	C2	H8	108.633

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.505	-0.168
2	C	-0.414	-0.046
3	H	0.181	0.064
4	H	0.195	0.076
5	H	0.195	0.076
6	Cl	-0.086	-0.204
7	H	0.218	0.101
8	H	0.218	0.101

	x	y	z	Total
	1.198	1.902	0.000	2.248
CHELPG
AIM
ESP	1.193	1.971	0.000	2.305

<r²>	79.287
(<r²>)^1/2	8.904

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

using model chemistry: B3PW91/6-31G*

States and conformations

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