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	hartrees
Energy at 0K	-539.169567
Energy at 298.15K	-539.174936
Nuclear repulsion energy	102.148436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3020	21.51
2	A'	3010	2989	12.58
3	A'	2970	2949	15.75
4	A'	1450	1440	2.99
5	A'	1439	1429	1.15
6	A'	1360	1350	6.62
7	A'	1264	1256	30.15
8	A'	1060	1052	0.66
9	A'	956	949	22.17
10	A'	651	647	24.69
11	A'	321	318	2.97
12	A"	3073	3052	19.64
13	A"	3048	3027	0.81
14	A"	1431	1421	8.96
15	A"	1232	1223	0.40
16	A"	1037	1030	0.01
17	A"	765	760	3.60
18	A"	251	249	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.674	0.000
C2	0.000	0.818	0.000
H3	1.972	1.673	0.000
H4	1.854	0.133	0.890
H5	1.854	0.133	-0.890
Cl6	-0.823	-0.798	0.000
H7	-0.365	1.340	0.892
H8	-0.365	1.340	-0.892

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5146	1.1010	1.0975	1.0975	2.7572	2.1786	2.1786
C2	1.5146		2.1488	2.1677	2.1677	1.8140	1.0959	1.0959
H3	1.1010	2.1488		1.7819	1.7819	3.7305	2.5229	2.5229
H4	1.0975	2.1677	1.7819		1.7802	2.9714	2.5262	3.0913
H5	1.0975	2.1677	1.7819	1.7802		2.9714	3.0913	2.5262
Cl6	2.7572	1.8140	3.7305	2.9714	2.9714		2.3620	2.3620
H7	2.1786	1.0959	2.5229	2.5262	3.0913	2.3620		1.7832
H8	2.1786	1.0959	2.5229	3.0913	2.5262	2.3620	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.538	C1	C2	H7	112.140
C1	C2	H8	112.140	C2	C1	H3	109.458
C2	C1	H4	111.160	C2	C1	H5	111.160
H3	C1	H4	108.292	H3	C1	H5	108.292
H4	C1	H5	108.388	Cl6	C2	H7	105.877
Cl6	C2	H8	105.877	H7	C2	H8	108.886

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

using model chemistry: PBEPBE/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	-0.275
2	C	-0.112
3	H	0.098
4	H	0.111
5	H	0.111
6	Cl	-0.170
7	H	0.118
8	H	0.118

	x	y	z	Total
	1.114	1.757	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	6.144	1.018	0.000
y	1.018	6.252	0.000
z	0.000	0.000	4.716

<r²>	79.839
(<r²>)^1/2	8.935

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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