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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-3110.573463
Energy at 298.15K
HF Energy	-3109.961233
Nuclear repulsion energy	287.588985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	199	199	6.00
2	A'	255	255	0.71
3	A'	671	671	43.82
4	A'	777	777	22.00
5	A'	1095	1095	1.18
6	A'	1237	1237	46.55
7	A'	1337	1337	1.12
8	A'	1489	1489	4.43
9	A'	1497	1497	0.61
10	A'	3134	3134	4.92
11	A'	3142	3142	9.50
12	A"	117	117	5.04
13	A"	770	770	2.49
14	A"	987	987	0.32
15	A"	1137	1137	2.38
16	A"	1298	1298	0.02
17	A"	3196	3196	0.81
18	A"	3219	3219	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.642	0.000
C2	1.241	-0.237	0.000
Br3	-1.599	-0.485	0.000
Cl4	2.708	0.808	0.000
H5	-0.047	1.273	0.899
H6	-0.047	1.273	-0.899
H7	1.281	-0.871	0.897
H8	1.281	-0.871	-0.897

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5207	1.9557	2.7131	1.0990	1.0990	2.1764	2.1764
C2	1.5207		2.8506	1.8008	2.1785	2.1785	1.0996	1.0996
Br3	1.9557	2.8506		4.4965	2.5107	2.5107	3.0413	3.0413
Cl4	2.7131	1.8008	4.4965		2.9351	2.9351	2.3788	2.3788
H5	1.0990	2.1785	2.5107	2.9351		1.7974	2.5222	3.0963
H6	1.0990	2.1785	2.5107	2.9351	1.7974		3.0963	2.5222
H7	2.1764	1.0996	3.0413	2.3788	2.5222	3.0963		1.7944
H8	2.1764	1.0996	3.0413	2.3788	3.0963	2.5222	1.7944

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

using model chemistry: CCSD=FULL/cc-pVDZ

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	109.250	C1	C2	H7	111.304
C1	C2	H8	111.304	C2	C1	Br3	109.531
C2	C1	Cl4	38.802	C2	C1	H6	111.512
Br3	C1	H5	107.194	Br3	C1	H6	107.194
Cl4	C2	H7	107.742	Cl4	C2	H8	107.742
H5	C1	H6	109.711	H7	C2	H8	109.366

	hartrees
Energy at 0K	-3110.570699
Energy at 298.15K
HF Energy	-3109.957866
Nuclear repulsion energy	303.840183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3197	3.35
2	A	3180	3180	2.53
3	A	3124	3124	17.87
4	A	3109	3109	9.04
5	A	1480	1480	1.46
6	A	1469	1469	6.83
7	A	1349	1349	23.23
8	A	1309	1309	48.58
9	A	1228	1228	2.24
10	A	1153	1153	1.66
11	A	1069	1069	1.41
12	A	953	953	6.81
13	A	884	884	15.56
14	A	701	701	16.26
15	A	596	596	9.50
16	A	393	393	5.73
17	A	247	247	0.88
18	A	103	103	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.104	-0.386
C2	1.289	0.902	0.405
Br3	-1.357	-0.226	0.036
Cl4	2.172	-0.579	-0.087
H5	-0.430	2.085	-0.137
H6	0.188	1.045	-1.469
H7	1.961	1.756	0.220
H8	1.085	0.829	1.484

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5207	1.9503	2.7597	1.1013	1.0998	2.1485	2.1763
C2	1.5207		2.8996	1.7933	2.1558	2.1775	1.1024	1.1002
Br3	1.9503	2.8996		3.5484	2.4957	2.5037	3.8692	3.0284
Cl4	2.7597	1.7933	3.5484		3.7242	2.9126	2.3649	2.3726
H5	1.1013	2.1558	2.4957	3.7242		1.7985	2.4400	2.5500
H6	1.0998	2.1775	2.5037	2.9126	1.7985		2.5496	3.0931
H7	2.1485	1.1024	3.8692	2.3649	2.4400	2.5496		1.7952
H8	2.1763	1.1002	3.0284	2.3726	2.5500	3.0931	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.505	C1	C2	H7	108.944
C1	C2	H8	111.259	C2	C1	Br3	112.725
C2	C1	Cl4	36.894	C2	C1	H6	111.384
Br3	C1	H5	106.388	Br3	C1	H6	107.016
Cl4	C2	H7	107.081	Cl4	C2	H8	107.744
H5	C1	H6	109.589	H7	C2	H8	109.180

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

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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