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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	-3108.040337
Energy at 298.15K
HF Energy	-3107.463204
Nuclear repulsion energy	288.250782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	196	183	6.99
2	A'	257	240	0.55
3	A'	672	627	47.82
4	A'	788	736	22.24
5	A'	1105	1032	1.01
6	A'	1285	1200	57.82
7	A'	1393	1301	2.25
8	A'	1536	1435	4.69
9	A'	1539	1438	1.06
10	A'	3173	2963	3.50
11	A'	3183	2972	8.91
12	A"	140	131	5.80
13	A"	791	738	1.85
14	A"	1024	956	0.33
15	A"	1168	1091	2.54
16	A"	1330	1242	0.09
17	A"	3236	3022	0.68
18	A"	3260	3045	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.634	0.000
C2	1.250	-0.219	0.000
Br3	-1.589	-0.511	0.000
Cl4	2.685	0.857	0.000
H5	-0.063	1.254	0.889
H6	-0.063	1.254	-0.889
H7	1.302	-0.844	0.888
H8	1.302	-0.844	-0.888

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5137	1.9589	2.6943	1.0858	1.0858	2.1601	2.1601
C2	1.5137		2.8545	1.7935	2.1646	2.1646	1.0865	1.0865
Br3	1.9589	2.8545		4.4879	2.4970	2.4970	3.0423	3.0423
Cl4	2.6943	1.7935	4.4879		2.9155	2.9155	2.3652	2.3652
H5	1.0858	2.1646	2.4970	2.9155		1.7787	2.5024	3.0691
H6	1.0858	2.1646	2.4970	2.9155	1.7787		3.0691	2.5024
H7	2.1601	1.0865	3.0423	2.3652	2.5024	3.0691		1.7752
H8	2.1601	1.0865	3.0423	2.3652	3.0691	2.5024	1.7752

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

using model chemistry: CCSD/6-31+G**

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	108.811	C1	C2	H7	111.291
C1	C2	H8	111.291	C2	C1	Br3	109.908
C2	C1	Cl4	39.060	C2	C1	H6	111.694
Br3	C1	H5	106.654	Br3	C1	H6	106.654
Cl4	C2	H7	107.883	Cl4	C2	H8	107.883
H5	C1	H6	109.990	H7	C2	H8	109.556

	hartrees
Energy at 0K	-3108.036774
Energy at 298.15K
HF Energy	-3107.459001
Nuclear repulsion energy	302.898157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3025	1.51
2	A	3220	3007	1.90
3	A	3165	2955	14.18
4	A	3147	2939	10.33
5	A	1525	1424	0.08
6	A	1519	1418	10.33
7	A	1397	1305	30.63
8	A	1351	1261	57.19
9	A	1257	1174	2.16
10	A	1183	1104	2.23
11	A	1090	1017	0.79
12	A	969	905	6.92
13	A	914	854	15.64
14	A	711	664	17.97
15	A	587	548	11.29
16	A	400	374	5.91
17	A	253	236	1.09
18	A	93	87	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.024	1.077	-0.399
C2	1.282	0.879	0.419
Br3	-1.376	-0.221	0.036
Cl4	2.208	-0.563	-0.087
H5	-0.403	2.053	-0.179
H6	0.217	0.989	-1.464
H7	1.932	1.741	0.270
H8	1.054	0.780	1.477

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5140	1.9578	2.7492	1.0880	1.0863	2.1287	2.1608
C2	1.5140		2.9028	1.7870	2.1390	2.1663	1.0897	1.0869
Br3	1.9578	2.9028		3.6029	2.4832	2.5004	3.8537	2.9981
Cl4	2.7492	1.7870	3.6029		3.6973	2.8755	2.3483	2.3627
H5	1.0880	2.1390	2.4832	3.6973		1.7802	2.3978	2.5467
H6	1.0863	2.1663	2.5004	2.8755	1.7802		2.5526	3.0651
H7	2.1287	1.0897	3.8537	2.3483	2.3978	2.5526		1.7747
H8	2.1608	1.0869	2.9981	2.3627	2.5467	3.0651	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.523	C1	C2	H7	108.588
C1	C2	H8	111.300	C2	C1	Br3	112.840
C2	C1	Cl4	36.899	C2	C1	H6	111.780
Br3	C1	H5	105.661	Br3	C1	H6	106.939
Cl4	C2	H7	106.930	Cl4	C2	H8	108.117
H5	C1	H6	109.917	H7	C2	H8	109.252

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

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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