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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	-3095.264734
Energy at 298.15K
HF Energy	-3094.987682
Nuclear repulsion energy	280.854588

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'	3185	3041	5.13	7.64	0.13	0.23
2	A'	3175	3032	0.33	126.02	0.11	0.19
3	A'	1574	1503	7.48	7.60	0.75	0.86
4	A'	1569	1498	5.22	17.00	0.75	0.86
5	A'	1367	1305	0.13	36.36	0.45	0.62
6	A'	1291	1232	40.95	0.02	0.54	0.70
7	A'	1057	1009	1.39	24.88	0.66	0.79
8	A'	700	668	6.03	75.43	0.32	0.49
9	A'	638	609	58.45	0.43	0.49	0.66
10	A'	239	228	0.93	8.34	0.39	0.56
11	A'	192	183	7.67	0.09	0.47	0.64
12	A"	3265	3118	1.64	4.71	0.75	0.86
13	A"	3242	3095	0.10	86.21	0.75	0.86
14	A"	1368	1306	0.02	12.55	0.75	0.86
15	A"	1171	1118	1.29	0.05	0.75	0.86
16	A"	977	933	0.11	16.92	0.75	0.86
17	A"	791	755	6.02	0.07	0.75	0.86
18	A"	111	106	6.37	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.235	-0.240	0.000
Br3	-1.630	-0.531	0.000
Cl4	2.770	0.904	0.000
H5	-0.052	1.258	0.894
H6	-0.052	1.258	-0.894
H7	1.322	-0.846	0.899
H8	1.322	-0.846	-0.899

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5173	2.0077	2.7830	1.0877	1.0877	2.1829	2.1829
C2	1.5173		2.8797	1.9150	2.1684	2.1684	1.0870	1.0870
Br3	2.0077	2.8797		4.6286	2.5476	2.5476	3.1015	3.1015
Cl4	2.7830	1.9150	4.6286		2.9821	2.9821	2.4429	2.4429
H5	1.0877	2.1684	2.5476	2.9821		1.7883	2.5127	3.0867
H6	1.0877	2.1684	2.5476	2.9821	1.7883		3.0867	2.5127
H7	2.1829	1.0870	3.1015	2.4429	2.5127	3.0867		1.7973
H8	2.1829	1.0870	3.1015	2.4429	3.0867	2.5127	1.7973

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

using model chemistry: MP2=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	107.790	C1	C2	H7	112.856
C1	C2	H8	112.856	C2	C1	Br3	108.764
C2	C1	Cl4	40.936	C2	C1	H6	111.632
Br3	C1	H5	106.993	Br3	C1	H6	106.993
Cl4	C2	H7	105.594	Cl4	C2	H8	105.594
H5	C1	H6	110.590	H7	C2	H8	111.532

	hartrees
Energy at 0K	-3095.261076
Energy at 298.15K
HF Energy	-3094.983356
Nuclear repulsion energy	297.258738

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	3241	3095	1.15	39.55	0.74	0.85
2	A	3221	3076	0.36	80.52	0.75	0.86
3	A	3162	3019	7.55	132.51	0.07	0.13
4	A	3149	3006	4.12	81.32	0.26	0.42
5	A	1559	1488	8.75	17.91	0.74	0.85
6	A	1550	1480	5.81	14.33	0.74	0.85
7	A	1385	1323	18.10	5.49	0.61	0.76
8	A	1363	1301	45.37	1.53	0.75	0.86
9	A	1245	1188	1.49	25.94	0.75	0.86
10	A	1191	1137	1.17	10.41	0.75	0.86
11	A	1048	1001	2.40	4.25	0.73	0.84
12	A	946	903	8.11	12.66	0.55	0.71
13	A	878	839	21.05	2.73	0.62	0.77
14	A	625	597	18.43	18.69	0.59	0.74
15	A	574	548	7.49	17.16	0.16	0.27
16	A	382	365	6.74	4.49	0.75	0.86
17	A	244	233	1.31	1.78	0.44	0.62
18	A	97	92	0.81	2.74	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.133	-0.404
C2	1.274	0.974	0.418
Br3	-1.381	-0.236	0.037
Cl4	2.225	-0.599	-0.084
H5	-0.447	2.101	-0.186
H6	0.212	1.047	-1.470
H7	1.969	1.791	0.225
H8	1.075	0.868	1.482

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5184	1.9993	2.8324	1.0915	1.0884	2.1625	2.1834
C2	1.5184		2.9424	1.9054	2.1446	2.1671	1.0899	1.0875
Br3	1.9993	2.9424		3.6263	2.5270	2.5404	3.9200	3.0558
Cl4	2.8324	1.9054	3.6263		3.8006	2.9467	2.4235	2.4343
H5	1.0915	2.1446	2.5270	3.8006		1.7869	2.4705	2.5734
H6	1.0884	2.1671	2.5404	2.9467	1.7869		2.5520	3.0804
H7	2.1625	1.0899	3.9200	2.4235	2.4705	2.5520		1.7974
H8	2.1834	1.0875	3.0558	2.4343	2.5734	3.0804	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.130	C1	C2	H7	110.941
C1	C2	H8	112.789	C2	C1	Br3	112.822
C2	C1	Cl4	38.867	C2	C1	H6	111.403
Br3	C1	H5	105.924	Br3	C1	H6	106.992
Cl4	C2	H7	104.714	Cl4	C2	H8	105.568
H5	C1	H6	110.111	H7	C2	H8	111.276

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

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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