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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	-3095.753277
Energy at 298.15K
HF Energy	-3095.306001
Nuclear repulsion energy	286.627973

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'	3163	3009	6.11	3.40	0.12	0.21
2	A'	3154	3000	0.11	119.56	0.10	0.18
3	A'	1579	1503	9.56	2.78	0.75	0.86
4	A'	1574	1498	1.09	21.01	0.75	0.86
5	A'	1383	1316	1.46	10.10	0.52	0.68
6	A'	1296	1232	34.92	1.26	0.45	0.62
7	A'	1033	983	1.01	7.96	0.75	0.86
8	A'	742	706	11.59	49.69	0.30	0.47
9	A'	673	641	59.14	1.23	0.30	0.47
10	A'	257	245	1.15	5.19	0.34	0.51
11	A'	200	190	7.27	0.19	0.35	0.52
12	A"	3238	3080	1.07	0.09	0.75	0.86
13	A"	3217	3060	0.03	85.11	0.75	0.86
14	A"	1363	1297	0.05	12.94	0.75	0.86
15	A"	1191	1133	2.06	0.16	0.75	0.86
16	A"	1018	968	0.11	10.30	0.75	0.86
17	A"	804	765	4.97	0.03	0.75	0.86
18	A"	117	111	6.33	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.000
C2	1.226	-0.251	0.000
Br3	-1.606	-0.472	0.000
Cl4	2.731	0.776	0.000
H5	-0.039	1.284	0.897
H6	-0.039	1.284	-0.897
H7	1.251	-0.872	0.894
H8	1.251	-0.872	-0.894

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5313	1.9685	2.7327	1.0896	1.0896	2.1755	2.1755
C2	1.5313		2.8403	1.8212	2.1819	2.1819	1.0891	1.0891
Br3	1.9685	2.8403		4.5121	2.5185	2.5185	3.0199	3.0199
Cl4	2.7327	1.8212	4.5121		2.9554	2.9554	2.3881	2.3881
H5	1.0896	2.1819	2.5185	2.9554		1.7940	2.5127	3.0857
H6	1.0896	2.1819	2.5185	2.9554	1.7940		3.0857	2.5127
H7	2.1755	1.0891	3.0199	2.3881	2.5127	3.0857		1.7883
H8	2.1755	1.0891	3.0199	2.3881	3.0857	2.5127	1.7883

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

using model chemistry: MP2/3-21G*

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	108.891	C1	C2	H7	111.115
C1	C2	H8	111.115	C2	C1	Br3	107.839
C2	C1	Cl4	39.091	C2	C1	H6	111.604
Br3	C1	H5	107.368	Br3	C1	H6	107.368
Cl4	C2	H7	107.605	Cl4	C2	H8	107.605
H5	C1	H6	110.824	H7	C2	H8	110.369

	hartrees
Energy at 0K	-3095.750422
Energy at 298.15K
HF Energy	-3095.302526
Nuclear repulsion energy	304.771267

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	3213	3057	1.41	23.29	0.75	0.86
2	A	3200	3044	0.24	86.40	0.75	0.86
3	A	3138	2985	10.82	144.48	0.03	0.05
4	A	3131	2979	2.51	49.29	0.61	0.75
5	A	1565	1489	11.79	19.16	0.74	0.85
6	A	1558	1482	2.22	9.97	0.72	0.84
7	A	1400	1332	20.38	3.71	0.75	0.86
8	A	1371	1305	32.04	2.69	0.72	0.84
9	A	1260	1198	3.37	19.05	0.74	0.85
10	A	1210	1151	1.40	7.35	0.74	0.85
11	A	1037	986	0.61	4.61	0.66	0.80
12	A	969	921	10.25	5.37	0.55	0.71
13	A	908	864	17.48	1.26	0.72	0.84
14	A	673	640	17.33	10.90	0.48	0.65
15	A	608	578	9.46	14.28	0.17	0.29
16	A	401	382	7.22	2.83	0.74	0.85
17	A	248	236	1.22	0.88	0.36	0.53
18	A	103	98	0.60	1.27	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.142	-0.391
C2	1.287	0.926	0.411
Br3	-1.336	-0.231	0.037
Cl4	2.132	-0.595	-0.090
H5	-0.445	2.104	-0.128
H6	0.186	1.086	-1.463
H7	1.979	1.751	0.225
H8	1.072	0.846	1.476

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5310	1.9624	2.7664	1.0925	1.0902	2.1598	2.1725
C2	1.5310		2.8903	1.8105	2.1629	2.1793	1.0926	1.0897
Br3	1.9624	2.8903		3.4892	2.5045	2.5096	3.8661	3.0044
Cl4	2.7664	1.8105	3.4892		3.7323	2.9154	2.3717	2.3776
H5	1.0925	2.1629	2.5045	3.7323		1.7943	2.4748	2.5408
H6	1.0902	2.1793	2.5096	2.9154	1.7943		2.5510	3.0792
H7	2.1598	1.0926	3.8661	2.3717	2.4748	2.5510		1.7903
H8	2.1725	1.0897	3.0044	2.3776	2.5408	3.0792	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.491	C1	C2	H7	109.682
C1	C2	H8	110.863	C2	C1	Br3	111.056
C2	C1	Cl4	37.514	C2	C1	H6	111.378
Br3	C1	H5	106.641	Br3	C1	H6	107.108
Cl4	C2	H7	106.950	Cl4	C2	H8	107.517
H5	C1	H6	110.587	H7	C2	H8	110.245

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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