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	hartrees
Energy at 0K	-3111.266949
Energy at 298.15K
HF Energy	-3109.979934
Nuclear repulsion energy	306.857529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3192	1.19
2	A	3172	3172	1.14
3	A	3125	3125	13.23
4	A	3108	3108	7.84
5	A	1506	1506	3.96
6	A	1498	1498	8.39
7	A	1364	1364	18.14
8	A	1328	1328	42.80
9	A	1244	1244	1.09
10	A	1173	1173	0.91
11	A	1076	1076	1.58
12	A	963	963	7.00
13	A	899	899	16.16
14	A	715	715	15.06
15	A	610	610	8.55
16	A	397	397	5.52
17	A	248	248	1.03
18	A	104	104	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.096	-0.383
C2	1.278	0.892	0.403
Br3	-1.344	-0.223	0.036
Cl4	2.148	-0.574	-0.087
H5	-0.423	2.063	-0.139
H6	0.188	1.036	-1.451
H7	1.946	1.733	0.226
H8	1.075	0.814	1.467

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5082	1.9346	2.7316	1.0864	1.0848	2.1292	2.1548
C2	1.5082		2.8727	1.7744	2.1352	2.1558	1.0878	1.0855
Br3	1.9346	2.8727		3.5117	2.4714	2.4790	3.8317	2.9956
Cl4	2.7316	1.7744	3.5117		3.6839	2.8804	2.3366	2.3435
H5	1.0864	2.1352	2.4714	3.6839		1.7749	2.4195	2.5269
H6	1.0848	2.1558	2.4790	2.8804	1.7749		2.5272	3.0580
H7	2.1292	1.0878	3.8317	2.3366	2.4195	2.5272		1.7725
H8	2.1548	1.0855	2.9956	2.3435	2.5269	3.0580	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.390	C1	C2	H7	109.136
C1	C2	H8	111.309	C2	C1	Br3	112.523
C2	C1	Cl4	36.913	C2	C1	H6	111.437
Br3	C1	H5	106.371	Br3	C1	H6	106.986
Cl4	C2	H7	106.987	Cl4	C2	H8	107.605
H5	C1	H6	109.667	H7	C2	H8	109.283

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)