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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	-3108.288488
Energy at 298.15K
HF Energy	-3107.632188
Nuclear repulsion energy	291.633753

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'	3164	2989	6.21	2.17	0.11	0.20
2	A'	3156	2981	0.40	119.58	0.06	0.12
3	A'	1510	1426	4.28	4.54	0.75	0.86
4	A'	1506	1423	2.31	9.11	0.75	0.86
5	A'	1337	1263	2.69	9.42	0.43	0.60
6	A'	1248	1178	33.68	1.38	0.28	0.44
7	A'	1093	1032	1.38	4.68	0.70	0.83
8	A'	793	749	25.55	35.35	0.26	0.41
9	A'	706	666	39.46	8.53	0.20	0.34
10	A'	261	246	0.73	3.50	0.27	0.42
11	A'	202	191	6.27	0.08	0.16	0.28
12	A"	3245	3065	0.02	0.35	0.75	0.86
13	A"	3225	3046	0.07	76.19	0.75	0.86
14	A"	1309	1237	0.06	6.73	0.75	0.86
15	A"	1150	1086	2.10	0.15	0.75	0.86
16	A"	997	942	0.13	4.04	0.75	0.86
17	A"	774	731	3.02	0.00	0.75	0.86
18	A"	119	112	5.35	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.209	-0.269	0.000
Br3	-1.584	-0.439	0.000
Cl4	2.692	0.728	0.000
H5	-0.020	1.269	0.888
H6	-0.020	1.269	-0.888
H7	1.232	-0.897	0.889
H8	1.232	-0.897	-0.889

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5133	1.9170	2.6930	1.0882	1.0882	2.1618	2.1618
C2	1.5133		2.7982	1.7867	2.1600	2.1600	1.0884	1.0884
Br3	1.9170	2.7982		4.4319	2.4807	2.4807	2.9885	2.9885
Cl4	2.6930	1.7867	4.4319		2.9039	2.9039	2.3580	2.3580
H5	1.0882	2.1600	2.4807	2.9039		1.7762	2.5021	3.0688
H6	1.0882	2.1600	2.4807	2.9039	1.7762		3.0688	2.5021
H7	2.1618	1.0884	2.9885	2.3580	2.5021	3.0688		1.7776
H8	2.1618	1.0884	2.9885	2.3580	3.0688	2.5021	1.7776

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

using model chemistry: MP2/6-31G(2df,p)

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	109.104	C1	C2	H7	111.343
C1	C2	H8	111.343	C2	C1	Br3	108.749
C2	C1	Cl4	38.824	C2	C1	H6	111.211
Br3	C1	H5	108.081	Br3	C1	H6	108.081
Cl4	C2	H7	107.711	Cl4	C2	H8	107.711
H5	C1	H6	109.401	H7	C2	H8	109.492

	hartrees
Energy at 0K	-3108.286393
Energy at 298.15K
HF Energy	-3107.628855
Nuclear repulsion energy	309.191526

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	3223	3044	0.43	24.75	0.75	0.85
2	A	3211	3033	0.19	79.94	0.74	0.85
3	A	3144	2969	9.61	142.30	0.03	0.05
4	A	3138	2963	3.86	51.27	0.39	0.56
5	A	1496	1413	3.90	7.83	0.73	0.85
6	A	1487	1405	7.02	10.04	0.75	0.86
7	A	1350	1275	19.36	1.87	0.73	0.85
8	A	1315	1242	34.64	1.17	0.32	0.49
9	A	1231	1163	1.51	9.44	0.72	0.84
10	A	1166	1101	1.12	3.47	0.73	0.84
11	A	1065	1006	1.70	2.57	0.75	0.85
12	A	962	909	7.48	3.72	0.35	0.52
13	A	893	844	17.32	1.20	0.69	0.82
14	A	718	678	13.76	7.70	0.34	0.51
15	A	632	597	6.56	13.16	0.14	0.24
16	A	398	376	5.59	1.61	0.71	0.83
17	A	250	236	1.02	0.71	0.28	0.44
18	A	108	102	0.54	0.87	0.70	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	1.106	-0.381
C2	1.266	0.907	0.400
Br3	-1.320	-0.227	0.037
Cl4	2.115	-0.579	-0.088
H5	-0.445	2.075	-0.127
H6	0.173	1.065	-1.453
H7	1.944	1.740	0.209
H8	1.069	0.836	1.469

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5134	1.9120	2.7312	1.0906	1.0887	2.1418	2.1608
C2	1.5134		2.8474	1.7797	2.1380	2.1577	1.0908	1.0889
Br3	1.9120	2.8474		3.4555	2.4679	2.4736	3.8151	2.9813
Cl4	2.7312	1.7797	3.4555		3.6878	2.8882	2.3444	2.3495
H5	1.0906	2.1380	2.4679	3.6878		1.7772	2.4360	2.5246
H6	1.0887	2.1577	2.4736	2.8882	1.7772		2.5212	3.0648
H7	2.1418	1.0908	3.8151	2.3444	2.4360	2.5212		1.7803
H8	2.1608	1.0889	2.9813	2.3495	2.5246	3.0648	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.812	C1	C2	H7	109.587
C1	C2	H8	111.214	C2	C1	Br3	111.933
C2	C1	Cl4	37.227	C2	C1	H6	110.982
Br3	C1	H5	107.376	Br3	C1	H6	107.872
Cl4	C2	H7	107.060	Cl4	C2	H8	107.525
H5	C1	H6	109.276	H7	C2	H8	109.525

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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