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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	-3076.519723
Energy at 298.15K
HF Energy	-3076.390870
Nuclear repulsion energy	284.396416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3410	3031	0.71	17.08	0.15	0.26
2	A'	3402	3024	0.30	45.35	0.14	0.25
3	A'	1690	1502	1.15	6.35	0.75	0.86
4	A'	1671	1485	0.13	17.52	0.75	0.86
5	A'	1488	1323	0.39	11.05	0.27	0.42
6	A'	1373	1221	45.04	0.02	0.72	0.84
7	A'	1138	1011	0.77	10.44	0.75	0.86
8	A'	898	798	15.38	24.36	0.32	0.48
9	A'	810	720	18.93	5.50	0.37	0.55
10	A'	266	237	0.69	4.34	0.40	0.58
11	A'	202	180	6.84	0.04	0.47	0.64
12	A"	3534	3141	0.12	8.84	0.75	0.86
13	A"	3518	3127	0.15	41.12	0.75	0.86
14	A"	1425	1267	0.01	18.37	0.75	0.86
15	A"	1257	1117	1.10	0.10	0.75	0.86
16	A"	1068	949	0.06	8.70	0.75	0.86
17	A"	814	724	0.98	0.02	0.75	0.86
18	A"	99	88	5.87	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	1.245	-0.320	0.000
Br3	-1.645	-0.392	0.000
Cl4	2.797	0.661	0.000
H5	0.025	1.277	0.897
H6	0.025	1.277	-0.897
H7	1.258	-0.963	0.903
H8	1.258	-0.963	-0.903

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5643	1.9354	2.7970	1.1079	1.1079	2.2202	2.2202
C2	1.5643		2.8906	1.8358	2.2004	2.2004	1.1088	1.1088
Br3	1.9354	2.8906		4.5649	2.5261	2.5261	3.0937	3.0937
Cl4	2.7970	1.8358	4.5649		2.9775	2.9775	2.4122	2.4122
H5	1.1079	2.2004	2.5261	2.9775		1.7946	2.5568	3.1271
H6	1.1079	2.2004	2.5261	2.9775	1.7946		3.1271	2.5568
H7	2.2202	1.1088	3.0937	2.4122	2.5568	3.1271		1.8063
H8	2.2202	1.1088	3.0937	2.4122	3.1271	2.5568	1.8063

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

using model chemistry: MP2=FULL/STO-3G

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	110.439	C1	C2	H7	111.164
C1	C2	H8	111.164	C2	C1	Br3	110.927
C2	C1	Cl4	37.955	C2	C1	H6	109.680
Br3	C1	H5	109.163	Br3	C1	H6	109.163
Cl4	C2	H7	107.422	Cl4	C2	H8	107.422
H5	C1	H6	108.177	H7	C2	H8	109.083

	hartrees
Energy at 0K	-3076.518134
Energy at 298.15K
HF Energy	-3076.388815
Nuclear repulsion energy	301.168916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3525	3133	0.11	27.67	0.74	0.85
2	A	3508	3119	0.16	37.05	0.74	0.85
3	A	3402	3024	0.20	46.32	0.12	0.21
4	A	3391	3015	0.55	36.51	0.18	0.30
5	A	1678	1491	1.24	10.47	0.75	0.86
6	A	1661	1476	1.06	17.47	0.75	0.86
7	A	1484	1319	13.88	5.78	0.50	0.67
8	A	1462	1299	53.20	0.72	0.70	0.83
9	A	1337	1188	0.21	16.88	0.75	0.86
10	A	1269	1128	1.08	6.84	0.75	0.86
11	A	1136	1009	1.83	4.98	0.75	0.86
12	A	1041	925	3.67	5.80	0.51	0.68
13	A	967	859	6.57	2.56	0.63	0.78
14	A	795	707	8.30	11.04	0.46	0.63
15	A	707	629	4.29	12.38	0.20	0.34
16	A	406	361	5.73	2.54	0.75	0.86
17	A	235	209	0.76	0.95	0.48	0.65
18	A	90	80	1.10	1.32	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	1.116	-0.382
C2	1.305	0.940	0.396
Br3	-1.360	-0.234	0.038
Cl4	2.190	-0.591	-0.087
H5	-0.455	2.112	-0.122
H6	0.156	1.101	-1.472
H7	1.979	1.793	0.172
H8	1.133	0.892	1.491

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5655	1.9326	2.8252	1.1092	1.1081	2.2028	2.2221
C2	1.5655		2.9341	1.8334	2.1762	2.1986	1.1096	1.1090
Br3	1.9326	2.9341		3.5700	2.5198	2.5227	3.9086	3.0971
Cl4	2.8252	1.8334	3.5700		3.7814	2.9858	2.4067	2.4094
H5	1.1092	2.1762	2.5198	3.7814		1.7941	2.4723	2.5705
H6	1.1081	2.1986	2.5227	2.9858	1.7941		2.5503	3.1263
H7	2.2028	1.1096	3.9086	2.4067	2.4723	2.5503		1.8070
H8	2.2221	1.1090	3.0971	2.4094	2.5705	3.1263	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.204	C1	C2	H7	109.686
C1	C2	H8	111.226	C2	C1	Br3	113.608
C2	C1	Cl4	36.930	C2	C1	H6	109.452
Br3	C1	H5	108.833	Br3	C1	H6	109.098
Cl4	C2	H7	107.142	Cl4	C2	H8	107.367
H5	C1	H6	108.021	H7	C2	H8	109.077

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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