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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	-3109.827133
Energy at 298.15K
HF Energy	-3109.636407
Nuclear repulsion energy	287.888602

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'	3159	3004	7.81	24.09	0.06	0.12
2	A'	3148	2994	2.27	126.93	0.07	0.13
3	A'	1519	1444	0.05	11.65	0.68	0.81
4	A'	1516	1442	6.85	0.08	0.75	0.86
5	A'	1359	1292	2.03	19.93	0.39	0.56
6	A'	1264	1202	55.01	3.13	0.26	0.41
7	A'	1086	1033	0.99	7.56	0.75	0.86
8	A'	754	717	25.83	59.23	0.27	0.42
9	A'	654	622	62.17	13.76	0.22	0.36
10	A'	252	240	0.62	5.69	0.28	0.44
11	A'	192	182	7.77	0.16	0.20	0.33
12	A"	3237	3078	0.59	6.16	0.75	0.86
13	A"	3213	3056	0.44	85.60	0.75	0.86
14	A"	1316	1251	0.08	8.14	0.75	0.86
15	A"	1153	1096	2.72	0.26	0.75	0.86
16	A"	1006	957	0.25	4.45	0.75	0.86
17	A"	786	747	2.77	0.02	0.75	0.86
18	A"	139	132	5.96	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	0.000
C2	1.245	-0.222	0.000
Br3	-1.591	-0.512	0.000
Cl4	2.690	0.859	0.000
H5	-0.065	1.254	0.890
H6	-0.065	1.254	-0.890
H7	1.303	-0.845	0.889
H8	1.303	-0.845	-0.889

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5111	1.9607	2.6993	1.0863	1.0863	2.1627	2.1627
C2	1.5111		2.8505	1.8046	2.1649	2.1649	1.0871	1.0871
Br3	1.9607	2.8505		4.4948	2.4970	2.4970	3.0452	3.0452
Cl4	2.6993	1.8046	4.4948		2.9225	2.9225	2.3704	2.3704
H5	1.0863	2.1649	2.4970	2.9225		1.7808	2.5054	3.0728
H6	1.0863	2.1649	2.4970	2.9225	1.7808		3.0728	2.5054
H7	2.1627	1.0871	3.0452	2.3704	2.5054	3.0728		1.7775
H8	2.1627	1.0871	3.0452	2.3704	3.0728	2.5054	1.7775

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

using model chemistry: B2PLYP=FULL/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	108.675	C1	C2	H7	111.644
C1	C2	H8	111.644	C2	C1	Br3	109.694
C2	C1	Cl4	39.296	C2	C1	H6	111.873
Br3	C1	H5	106.509	Br3	C1	H6	106.509
Cl4	C2	H7	107.509	Cl4	C2	H8	107.509
H5	C1	H6	110.100	H7	C2	H8	109.679

	hartrees
Energy at 0K	-3109.823385
Energy at 298.15K
HF Energy	-3109.632489
Nuclear repulsion energy	302.138177

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	3056	0.72	36.48	0.75	0.86
2	A	3195	3039	1.01	80.78	0.75	0.86
3	A	3137	2983	12.47	154.69	0.04	0.08
4	A	3120	2968	9.18	100.06	0.21	0.34
5	A	1501	1428	0.76	4.80	0.74	0.85
6	A	1496	1423	12.72	13.02	0.73	0.84
7	A	1368	1301	29.30	3.26	0.72	0.84
8	A	1327	1262	61.06	2.97	0.24	0.38
9	A	1240	1180	2.43	11.27	0.70	0.82
10	A	1168	1111	2.12	3.14	0.72	0.84
11	A	1070	1018	1.02	2.54	0.74	0.85
12	A	950	903	9.01	6.98	0.22	0.36
13	A	899	855	20.12	1.46	0.74	0.85
14	A	685	651	23.69	10.57	0.39	0.56
15	A	577	549	13.25	18.05	0.16	0.28
16	A	396	376	7.13	2.16	0.70	0.83
17	A	251	239	1.32	1.87	0.19	0.33
18	A	92	87	0.72	1.11	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	1.073	-0.400
C2	1.277	0.882	0.419
Br3	-1.382	-0.222	0.036
Cl4	2.223	-0.560	-0.087
H5	-0.407	2.050	-0.183
H6	0.214	0.980	-1.465
H7	1.927	1.745	0.273
H8	1.053	0.775	1.478

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5109	1.9583	2.7587	1.0889	1.0869	2.1292	2.1627
C2	1.5109		2.9041	1.7970	2.1361	2.1658	1.0905	1.0875
Br3	1.9583	2.9041		3.6229	2.4820	2.4992	3.8563	3.0000
Cl4	2.7587	1.7970	3.6229		3.7065	2.8827	2.3518	2.3662
H5	1.0889	2.1361	2.4820	3.7065		1.7817	2.3970	2.5526
H6	1.0869	2.1658	2.4992	2.8827	1.7817		2.5571	3.0674
H7	2.1292	1.0905	3.8563	2.3518	2.3970	2.5571		1.7771
H8	2.1627	1.0875	3.0000	2.3662	2.5526	3.0674	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.730	C1	C2	H7	108.791
C1	C2	H8	111.639	C2	C1	Br3	113.037
C2	C1	Cl4	36.929	C2	C1	H6	111.927
Br3	C1	H5	105.495	Br3	C1	H6	106.789
Cl4	C2	H7	106.486	Cl4	C2	H8	107.674
H5	C1	H6	109.939	H7	C2	H8	109.356

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

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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