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	hartrees
Energy at 0K	-539.101087
Energy at 298.15K	-539.106469
HF Energy	-539.101087
Nuclear repulsion energy	101.796770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3018	19.91
2	A'	3031	2981	15.36
3	A'	2992	2943	14.86
4	A'	1484	1459	3.21
5	A'	1470	1445	1.15
6	A'	1388	1365	7.08
7	A'	1295	1273	40.72
8	A'	1073	1056	1.04
9	A'	969	953	22.89
10	A'	653	642	27.80
11	A'	324	318	3.39
12	A"	3100	3049	22.81
13	A"	3077	3026	0.09
14	A"	1466	1441	8.07
15	A"	1251	1230	0.74
16	A"	1059	1042	0.00
17	A"	774	762	4.80
18	A"	263	259	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.676	0.000
C2	0.000	0.819	0.000
H3	1.975	1.680	0.000
H4	1.862	0.135	0.894
H5	1.862	0.135	-0.894
Cl6	-0.826	-0.801	0.000
H7	-0.364	1.348	0.894
H8	-0.364	1.348	-0.894

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5198	1.1050	1.1018	1.1018	2.7670	2.1846	2.1846
C2	1.5198		2.1542	2.1758	2.1758	1.8190	1.1007	1.1007
H3	1.1050	2.1542		1.7889	1.7889	3.7421	2.5254	2.5254
H4	1.1018	2.1758	1.7889		1.7874	2.9836	2.5347	3.1020
H5	1.1018	2.1758	1.7889	1.7874		2.9836	3.1020	2.5347
Cl6	2.7670	1.8190	3.7421	2.9836	2.9836		2.3734	2.3734
H7	2.1846	1.1007	2.5254	2.5347	3.1020	2.3734		1.7888
H8	2.1846	1.1007	2.5254	3.1020	2.5347	2.3734	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.624	C1	C2	H7	111.962
C1	C2	H8	111.962	C2	C1	H3	109.296
C2	C1	H4	111.195	C2	C1	H5	111.195
H3	C1	H4	108.323	H3	C1	H5	108.323
H4	C1	H5	108.421	Cl6	C2	H7	106.129
Cl6	C2	H8	106.129	H7	C2	H8	108.692

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

using model chemistry: PBEPBEultrafine/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	-0.476
2	C	-0.397
3	H	0.171
4	H	0.185
5	H	0.185
6	Cl	-0.082
7	H	0.207
8	H	0.207

	x	y	z	Total
	1.181	1.867	0.000	2.209
CHELPG
AIM
ESP

	x	y	z
x	5.007	1.006	0.000
y	1.006	5.364	0.000
z	0.000	0.000	3.898

<r²>	80.083
(<r²>)^1/2	8.949

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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