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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	-3107.524211
Energy at 298.15K
HF Energy	-3107.257842
Nuclear repulsion energy	281.627547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	195	183	8.84
2	A'	242	227	1.00
3	A'	621	583	67.06
4	A'	707	663	17.34
5	A'	1113	1044	1.30
6	A'	1302	1221	48.93
7	A'	1387	1301	2.15
8	A'	1563	1466	9.43
9	A'	1569	1471	2.53
10	A'	3187	2989	1.09
11	A'	3191	2993	7.55
12	A"	111	104	7.95
13	A"	797	748	4.40
14	A"	1001	939	0.14
15	A"	1171	1098	1.74
16	A"	1360	1275	0.01
17	A"	3254	3052	0.16
18	A"	3275	3072	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	0.000
C2	1.222	-0.225	0.000
Br3	-1.627	-0.518	0.000
Cl4	2.775	0.858	0.000
H5	-0.072	1.282	0.897
H6	-0.072	1.282	-0.897
H7	1.288	-0.839	0.896
H8	1.288	-0.839	-0.896

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5147	2.0146	2.7811	1.0879	1.0879	2.1774	2.1774
C2	1.5147		2.8635	1.8932	2.1790	2.1790	1.0882	1.0882
Br3	2.0146	2.8635		4.6116	2.5424	2.5424	3.0664	3.0664
Cl4	2.7811	1.8932	4.6116		3.0143	3.0143	2.4273	2.4273
H5	1.0879	2.1790	2.5424	3.0143		1.7934	2.5199	3.0923
H6	1.0879	2.1790	2.5424	3.0143	1.7934		3.0923	2.5199
H7	2.1774	1.0882	3.0664	2.4273	2.5199	3.0923		1.7913
H8	2.1774	1.0882	3.0664	2.4273	3.0923	2.5199	1.7913

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

using model chemistry: CISD/6-31G

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	108.887	C1	C2	H7	112.526
C1	C2	H8	112.526	C2	C1	Br3	107.614
C2	C1	Cl4	40.095	C2	C1	H6	112.671
Br3	C1	H5	106.179	Br3	C1	H6	106.179
Cl4	C2	H7	105.825	Cl4	C2	H8	105.825
H5	C1	H6	111.032	H7	C2	H8	110.785

	hartrees
Energy at 0K	-3107.520491
Energy at 298.15K
HF Energy	-3107.253552
Nuclear repulsion energy	298.059508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3046	2.73
2	A	3236	3034	0.50
3	A	3170	2973	14.16
4	A	3158	2962	2.92
5	A	1554	1457	4.94
6	A	1544	1448	8.55
7	A	1398	1311	26.63
8	A	1369	1284	47.87
9	A	1256	1178	1.49
10	A	1189	1115	1.31
11	A	1093	1025	2.03
12	A	972	911	7.63
13	A	899	843	19.87
14	A	634	595	25.26
15	A	558	523	12.73
16	A	385	361	8.94
17	A	244	229	1.42
18	A	93	88	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.142	-0.403
C2	1.271	0.952	0.420
Br3	-1.377	-0.236	0.036
Cl4	2.219	-0.593	-0.087
H5	-0.449	2.102	-0.168
H6	0.196	1.056	-1.472
H7	1.965	1.777	0.254
H8	1.061	0.838	1.482

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5154	2.0056	2.8245	1.0912	1.0885	2.1560	2.1781
C2	1.5154		2.9279	1.8820	2.1511	2.1788	1.0912	1.0888
Br3	2.0056	2.9279		3.6165	2.5239	2.5338	3.9082	3.0315
Cl4	2.8245	1.8820	3.6165		3.7933	2.9553	2.4077	2.4185
H5	1.0912	2.1511	2.5239	3.7933		1.7919	2.4725	2.5693
H6	1.0885	2.1788	2.5338	2.9553	1.7919		2.5750	3.0862
H7	2.1560	1.0912	3.9082	2.4077	2.4725	2.5750		1.7913
H8	2.1781	1.0888	3.0315	2.4185	2.5693	3.0862	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.035	C1	C2	H7	110.557
C1	C2	H8	112.488	C2	C1	Br3	111.763
C2	C1	Cl4	38.142	C2	C1	H6	112.565
Br3	C1	H5	105.326	Br3	C1	H6	106.127
Cl4	C2	H7	105.022	Cl4	C2	H8	105.893
H5	C1	H6	110.589	H7	C2	H8	110.508

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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