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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	-3110.732244
Energy at 298.15K
HF Energy	-3110.026733
Nuclear repulsion energy	291.368267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	206	206	6.40
2	A'	264	264	0.79
3	A'	706	706	55.25
4	A'	808	808	25.51
5	A'	1123	1123	1.24
6	A'	1301	1301	47.83
7	A'	1399	1399	1.11
8	A'	1558	1558	4.96
9	A'	1564	1564	3.38
10	A'	3229	3229	2.81
11	A'	3239	3239	8.28
12	A"	117	117	5.77
13	A"	796	796	2.42
14	A"	1032	1032	0.20
15	A"	1193	1193	1.87
16	A"	1362	1362	0.01
17	A"	3288	3288	0.38
18	A"	3313	3313	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.634	0.000
C2	1.226	-0.238	0.000
Br3	-1.581	-0.473	0.000
Cl4	2.678	0.789	0.000
H5	-0.047	1.251	0.881
H6	-0.047	1.251	-0.881
H7	1.267	-0.858	0.880
H8	1.267	-0.858	-0.880

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5045	1.9299	2.6824	1.0760	1.0760	2.1461	2.1461
C2	1.5045		2.8162	1.7786	2.1475	2.1475	1.0769	1.0769
Br3	1.9299	2.8162		4.4416	2.4698	2.4698	3.0052	3.0052
Cl4	2.6824	1.7786	4.4416		2.9006	2.9006	2.3401	2.3401
H5	1.0760	2.1475	2.4698	2.9006		1.7613	2.4846	3.0449
H6	1.0760	2.1475	2.4698	2.9006	1.7613		3.0449	2.4846
H7	2.1461	1.0769	3.0052	2.3401	2.4846	3.0449		1.7591
H8	2.1461	1.0769	3.0052	2.3401	3.0449	2.4846	1.7591

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

using model chemistry: CID/Def2TZVPP

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	109.296	C1	C2	H7	111.412
C1	C2	H8	111.412	C2	C1	Br3	109.548
C2	C1	Cl4	38.742	C2	C1	H6	111.571
Br3	C1	H5	107.044	Br3	C1	H6	107.044
Cl4	C2	H7	107.520	Cl4	C2	H8	107.520
H5	C1	H6	109.857	H7	C2	H8	109.527

	hartrees
Energy at 0K	-3110.729423
Energy at 298.15K
HF Energy	-3110.023283
Nuclear repulsion energy	307.383641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	3292	1.36
2	A	3273	3273	1.31
3	A	3223	3223	14.01
4	A	3207	3207	7.86
5	A	1548	1548	3.55
6	A	1538	1538	7.94
7	A	1412	1412	20.99
8	A	1373	1373	50.85
9	A	1282	1282	1.25
10	A	1210	1210	1.23
11	A	1102	1102	1.52
12	A	989	989	8.26
13	A	924	924	17.92
14	A	729	729	19.49
15	A	629	629	11.00
16	A	406	406	6.38
17	A	253	253	1.07
18	A	105	105	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.084	-0.383
C2	1.272	0.888	0.402
Br3	-1.346	-0.222	0.036
Cl4	2.157	-0.567	-0.086
H5	-0.422	2.045	-0.146
H6	0.185	1.020	-1.443
H7	1.929	1.726	0.227
H8	1.071	0.807	1.458

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5042	1.9251	2.7288	1.0783	1.0766	2.1189	2.1458
C2	1.5042		2.8669	1.7714	2.1238	2.1456	1.0797	1.0774
Br3	1.9251	2.8669		3.5214	2.4556	2.4645	3.8156	2.9869
Cl4	2.7288	1.7714	3.5214		3.6714	2.8716	2.3261	2.3345
H5	1.0783	2.1238	2.4556	3.6714		1.7614	2.4018	2.5170
H6	1.0766	2.1456	2.4645	2.8716	1.7614		2.5161	3.0404
H7	2.1189	1.0797	3.8156	2.3261	2.4018	2.5161		1.7594
H8	2.1458	1.0774	2.9869	2.3345	2.5170	3.0404	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.573	C1	C2	H7	109.072
C1	C2	H8	111.374	C2	C1	Br3	112.868
C2	C1	Cl4	36.829	C2	C1	H6	111.409
Br3	C1	H5	106.241	Br3	C1	H6	106.953
Cl4	C2	H7	106.821	Cl4	C2	H8	107.556
H5	C1	H6	109.649	H7	C2	H8	109.302

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

using model chemistry: CID/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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