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	hartrees
Energy at 0K	-539.496314
Energy at 298.15K	-539.501738
HF Energy	-539.496314
Nuclear repulsion energy	102.257903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2994	31.59
2	A'	3081	2978	4.60
3	A'	3031	2930	17.38
4	A'	1503	1453	2.82
5	A'	1494	1444	1.09
6	A'	1417	1369	5.01
7	A'	1314	1271	34.12
8	A'	1086	1050	0.78
9	A'	978	946	20.46
10	A'	650	628	29.38
11	A'	329	318	3.00
12	A"	3141	3037	17.54
13	A"	3109	3005	5.39
14	A"	1486	1436	8.31
15	A"	1275	1233	0.30
16	A"	1074	1039	0.00
17	A"	792	765	2.94
18	A"	256	248	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.679	0.000
C2	0.000	0.820	0.000
H3	1.963	1.672	0.000
H4	1.851	0.144	0.884
H5	1.851	0.144	-0.884
Cl6	-0.822	-0.802	0.000
H7	-0.364	1.335	0.885
H8	-0.364	1.335	-0.885

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5129	1.0927	1.0891	1.0891	2.7595	2.1702	2.1702
C2	1.5129		2.1400	2.1596	2.1596	1.8183	1.0863	1.0863
H3	1.0927	2.1400		1.7687	1.7687	3.7251	2.5123	2.5123
H4	1.0891	2.1596	1.7687		1.7671	2.9698	2.5146	3.0741
H5	1.0891	2.1596	1.7687	1.7671		2.9698	3.0741	2.5146
Cl6	2.7595	1.8183	3.7251	2.9698	2.9698		2.3573	2.3573
H7	2.1702	1.0863	2.5123	2.5146	3.0741	2.3573		1.7697
H8	2.1702	1.0863	2.5123	3.0741	2.5146	2.3573	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.539	C1	C2	H7	112.185
C1	C2	H8	112.185	C2	C1	H3	109.374
C2	C1	H4	111.152	C2	C1	H5	111.152
H3	C1	H4	108.321	H3	C1	H5	108.321
H4	C1	H5	108.434	Cl6	C2	H7	105.722
Cl6	C2	H8	105.722	H7	C2	H8	109.090

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

using model chemistry: B3LYPultrafine/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	-0.271
2	C	-0.105
3	H	0.098
4	H	0.109
5	H	0.109
6	Cl	-0.187
7	H	0.124
8	H	0.124

	x	y	z	Total
	1.151	1.840	0.000	2.170
CHELPG
AIM
ESP

	x	y	z
x	5.934	1.012	-0.000
y	1.012	6.138	0.001
z	-0.000	0.001	4.591

<r²>	79.837
(<r²>)^1/2	8.935

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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