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	hartrees
Energy at 0K	-539.107445
Energy at 298.15K	-539.112826
Nuclear repulsion energy	101.818070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3028	17.83
2	A'	3027	2986	15.51
3	A'	2990	2949	13.95
4	A'	1468	1447	2.88
5	A'	1454	1434	1.01
6	A'	1374	1356	6.62
7	A'	1282	1265	39.34
8	A'	1068	1053	1.02
9	A'	964	951	23.14
10	A'	653	644	27.46
11	A'	324	320	3.44
12	A"	3100	3058	21.19
13	A"	3077	3035	0.01
14	A"	1448	1428	7.49
15	A"	1241	1224	0.69
16	A"	1049	1035	0.01
17	A"	770	759	4.69
18	A"	262	258	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.678	0.000
C2	0.000	0.819	0.000
H3	1.972	1.682	0.000
H4	1.863	0.138	0.893
H5	1.863	0.138	-0.893
Cl6	-0.826	-0.802	0.000
H7	-0.365	1.346	0.894
H8	-0.365	1.346	-0.894

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5191	1.1037	1.1006	1.1006	2.7677	2.1838	2.1838
C2	1.5191		2.1528	2.1748	2.1748	1.8190	1.1000	1.1000
H3	1.1037	2.1528		1.7867	1.7867	3.7415	2.5244	2.5244
H4	1.1006	2.1748	1.7867		1.7853	2.9847	2.5339	3.1003
H5	1.1006	2.1748	1.7867	1.7853		2.9847	3.1003	2.5339
Cl6	2.7677	1.8190	3.7415	2.9847	2.9847		2.3720	2.3720
H7	2.1838	1.1000	2.5244	2.5339	3.1003	2.3720		1.7874
H8	2.1838	1.1000	2.5244	3.1003	2.5339	2.3720	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.698	C1	C2	H7	111.990
C1	C2	H8	111.990	C2	C1	H3	109.304
C2	C1	H4	111.223	C2	C1	H5	111.223
H3	C1	H4	108.297	H3	C1	H5	108.297
H4	C1	H5	108.405	Cl6	C2	H7	106.066
Cl6	C2	H8	106.066	H7	C2	H8	108.677

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

using model chemistry: PBEPBE/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
1	C	-0.360
2	C	-0.330
3	H	0.134
4	H	0.148
5	H	0.148
6	Cl	-0.085
7	H	0.172
8	H	0.172

	x	y	z	Total
	1.184	1.861	0.000	2.205
CHELPG
AIM
ESP

	x	y	z
x	5.074	1.008	0.000
y	1.008	5.418	0.000
z	0.000	0.000	3.947

<r²>	80.076
(<r²>)^1/2	8.949

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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