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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	-3097.208426
Energy at 298.15K
HF Energy	-3097.115504
Nuclear repulsion energy	281.584877

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'	3182	3029	4.30	7.80	0.11	0.20
2	A'	3172	3020	0.33	136.77	0.09	0.16
3	A'	1557	1482	7.83	8.37	0.75	0.86
4	A'	1554	1479	6.71	14.63	0.75	0.86
5	A'	1340	1276	0.10	37.36	0.48	0.65
6	A'	1274	1213	41.86	0.12	0.28	0.44
7	A'	1059	1008	1.26	24.80	0.66	0.80
8	A'	682	649	5.92	86.61	0.32	0.48
9	A'	626	596	80.54	0.53	0.46	0.63
10	A'	238	226	1.02	8.74	0.39	0.56
11	A'	191	182	8.84	0.09	0.51	0.67
12	A"	3263	3106	0.99	3.75	0.75	0.86
13	A"	3237	3082	0.04	90.63	0.75	0.86
14	A"	1350	1285	0.02	11.54	0.75	0.86
15	A"	1156	1100	1.22	0.04	0.75	0.86
16	A"	967	920	0.11	16.67	0.75	0.86
17	A"	791	753	6.63	0.08	0.75	0.86
18	A"	109	104	6.89	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.228	-0.236	0.000
Br3	-1.621	-0.540	0.000
Cl4	2.755	0.919	0.000
H5	-0.061	1.257	0.894
H6	-0.061	1.257	-0.894
H7	1.322	-0.837	0.899
H8	1.322	-0.837	-0.899

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5110	2.0075	2.7689	1.0856	1.0856	2.1787	2.1787
C2	1.5110		2.8655	1.9140	2.1652	2.1652	1.0850	1.0850
Br3	2.0075	2.8655		4.6129	2.5424	2.5424	3.0909	3.0909
Cl4	2.7689	1.9140	4.6129		2.9736	2.9736	2.4379	2.4379
H5	1.0856	2.1652	2.5424	2.9736		1.7883	2.5086	3.0833
H6	1.0856	2.1652	2.5424	2.9736	1.7883		3.0833	2.5086
H7	2.1787	1.0850	3.0909	2.4379	2.5086	3.0833		1.7970
H8	2.1787	1.0850	3.0909	2.4379	3.0833	2.5086	1.7970

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

using model chemistry: B2PLYP=FULL/3-21G

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	107.300	C1	C2	H7	113.104
C1	C2	H8	113.104	C2	C1	Br3	108.233
C2	C1	Cl4	41.300	C2	C1	H6	111.958
Br3	C1	H5	106.736	Br3	C1	H6	106.736
Cl4	C2	H7	105.397	Cl4	C2	H8	105.397
H5	C1	H6	110.904	H7	C2	H8	111.812

	hartrees
Energy at 0K	-3097.204514
Energy at 298.15K
HF Energy	-3097.111444
Nuclear repulsion energy	298.187560

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	3235	3080	0.85	36.82	0.75	0.86
2	A	3215	3061	0.18	87.19	0.75	0.86
3	A	3155	3003	7.45	158.81	0.05	0.10
4	A	3142	2991	3.43	82.08	0.31	0.48
5	A	1540	1466	11.49	18.32	0.74	0.85
6	A	1532	1459	5.96	13.20	0.73	0.84
7	A	1367	1301	19.20	5.39	0.64	0.78
8	A	1342	1278	48.76	1.56	0.74	0.85
9	A	1235	1175	1.53	26.90	0.75	0.86
10	A	1180	1124	1.22	10.63	0.75	0.86
11	A	1045	994	3.13	4.26	0.72	0.84
12	A	934	890	9.39	13.12	0.54	0.70
13	A	871	830	24.34	2.84	0.62	0.77
14	A	615	586	25.01	18.20	0.58	0.73
15	A	570	543	10.06	17.93	0.17	0.28
16	A	380	362	8.36	4.56	0.75	0.86
17	A	244	233	1.50	1.92	0.42	0.60
18	A	94	90	0.84	2.71	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.130	-0.406
C2	1.268	0.971	0.420
Br3	-1.376	-0.235	0.037
Cl4	2.216	-0.597	-0.084
H5	-0.447	2.096	-0.195
H6	0.217	1.036	-1.469
H7	1.965	1.785	0.233
H8	1.065	0.859	1.481

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5119	1.9967	2.8192	1.0897	1.0864	2.1575	2.1783
C2	1.5119		2.9307	1.9012	2.1406	2.1629	1.0884	1.0855
Br3	1.9967	2.9307		3.6122	2.5202	2.5343	3.9094	3.0396
Cl4	2.8192	1.9012	3.6122		3.7891	2.9298	2.4166	2.4278
H5	1.0897	2.1406	2.5202	3.7891		1.7854	2.4694	2.5737
H6	1.0864	2.1629	2.5343	2.9298	1.7854		2.5527	3.0746
H7	2.1575	1.0884	3.9094	2.4166	2.4694	2.5527		1.7958
H8	2.1783	1.0855	3.0396	2.4278	2.5737	3.0746	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	110.869	C1	C2	H7	111.091
C1	C2	H8	112.970	C2	C1	Br3	112.564
C2	C1	Cl4	39.059	C2	C1	H6	111.650
Br3	C1	H5	105.694	Br3	C1	H6	106.819
Cl4	C2	H7	104.572	Cl4	C2	H8	105.476
H5	C1	H6	110.254	H7	C2	H8	111.397

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

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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