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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	-3107.995828
Energy at 298.15K
HF Energy	-3107.463204
Nuclear repulsion energy	289.260396

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'	3190	3000	8.80	12.15	0.07	0.13
2	A'	3181	2992	1.47	130.67	0.07	0.14
3	A'	1534	1443	1.51	9.15	0.66	0.80
4	A'	1531	1440	4.76	3.04	0.68	0.81
5	A'	1387	1305	2.49	15.50	0.40	0.57
6	A'	1283	1207	52.84	3.05	0.28	0.44
7	A'	1108	1042	1.11	7.24	0.75	0.86
8	A'	798	750	23.02	44.90	0.26	0.42
9	A'	683	642	45.33	14.28	0.23	0.37
10	A'	259	244	0.55	4.87	0.28	0.43
11	A'	196	184	7.15	0.14	0.21	0.35
12	A"	3274	3080	0.55	3.45	0.75	0.86
13	A"	3252	3059	0.38	83.56	0.75	0.86
14	A"	1329	1250	0.10	8.71	0.75	0.86
15	A"	1168	1098	2.94	0.30	0.75	0.86
16	A"	1025	964	0.34	4.49	0.75	0.86
17	A"	794	746	2.23	0.03	0.75	0.86
18	A"	143	134	5.72	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.633	0.000
C2	1.245	-0.223	0.000
Br3	-1.584	-0.505	0.000
Cl4	2.677	0.847	0.000
H5	-0.060	1.254	0.889
H6	-0.060	1.254	-0.889
H7	1.293	-0.847	0.888
H8	1.293	-0.847	-0.888

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5106	1.9504	2.6851	1.0861	1.0861	2.1566	2.1566
C2	1.5106		2.8431	1.7872	2.1614	2.1614	1.0865	1.0865
Br3	1.9504	2.8431		4.4700	2.4915	2.4915	3.0303	3.0303
Cl4	2.6851	1.7872	4.4700		2.9055	2.9055	2.3608	2.3608
H5	1.0861	2.1614	2.4915	2.9055		1.7786	2.4986	3.0661
H6	1.0861	2.1614	2.4915	2.9055	1.7786		3.0661	2.4986
H7	2.1566	1.0865	3.0303	2.3608	2.4986	3.0661		1.7754
H8	2.1566	1.0865	3.0303	2.3608	3.0661	2.4986	1.7754

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

using model chemistry: MP2/6-31+G**

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	108.735	C1	C2	H7	111.227
C1	C2	H8	111.227	C2	C1	Br3	109.815
C2	C1	Cl4	39.073	C2	C1	H6	111.644
Br3	C1	H5	106.792	Br3	C1	H6	106.792
Cl4	C2	H7	107.982	Cl4	C2	H8	107.982
H5	C1	H6	109.923	H7	C2	H8	109.573

	hartrees
Energy at 0K	-3107.992283
Energy at 298.15K
HF Energy	-3107.458953
Nuclear repulsion energy	304.414111

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	3252	3059	0.70	34.91	0.75	0.86
2	A	3235	3043	1.07	78.24	0.75	0.86
3	A	3170	2982	12.07	140.75	0.04	0.08
4	A	3157	2969	9.46	90.58	0.20	0.33
5	A	1517	1427	0.16	4.43	0.73	0.84
6	A	1512	1422	12.09	12.95	0.73	0.85
7	A	1394	1311	29.30	2.75	0.75	0.86
8	A	1347	1267	53.24	2.72	0.27	0.43
9	A	1256	1182	2.41	11.23	0.70	0.82
10	A	1183	1113	2.37	3.10	0.71	0.83
11	A	1091	1026	0.91	2.89	0.75	0.86
12	A	973	915	7.56	6.27	0.21	0.35
13	A	914	859	17.55	1.54	0.74	0.85
14	A	721	679	16.41	9.21	0.37	0.54
15	A	598	563	10.52	16.77	0.17	0.29
16	A	403	379	5.82	1.95	0.70	0.82
17	A	254	239	1.07	1.57	0.21	0.35
18	A	94	89	0.63	1.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	1.081	-0.394
C2	1.281	0.882	0.413
Br3	-1.365	-0.221	0.036
Cl4	2.186	-0.567	-0.087
H5	-0.406	2.056	-0.163
H6	0.210	1.004	-1.461
H7	1.934	1.739	0.252
H8	1.059	0.795	1.474

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5103	1.9491	2.7390	1.0884	1.0867	2.1243	2.1558
C2	1.5103		2.8915	1.7798	2.1348	2.1618	1.0897	1.0870
Br3	1.9491	2.8915		3.5701	2.4784	2.4945	3.8435	2.9955
Cl4	2.7390	1.7798	3.5701		3.6883	2.8740	2.3444	2.3578
H5	1.0884	2.1348	2.4784	3.6883		1.7803	2.3976	2.5329
H6	1.0867	2.1618	2.4945	2.8740	1.7803		2.5386	3.0618
H7	2.1243	1.0897	3.8435	2.3444	2.3976	2.5386		1.7752
H8	2.1558	1.0870	2.9955	2.3578	2.5329	3.0618	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.454	C1	C2	H7	108.496
C1	C2	H8	111.156	C2	C1	Br3	112.797
C2	C1	Cl4	36.908	C2	C1	H6	111.661
Br3	C1	H5	105.859	Br3	C1	H6	107.062
Cl4	C2	H7	107.110	Cl4	C2	H8	108.222
H5	C1	H6	109.875	H7	C2	H8	109.288

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

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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