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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	-3107.985803
Energy at 298.15K
HF Energy	-3107.438484
Nuclear repulsion energy	287.858174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	202	191	7.14
2	A'	255	241	0.81
3	A'	663	626	44.49
4	A'	790	746	25.15
5	A'	1103	1042	1.29
6	A'	1272	1201	43.32
7	A'	1383	1306	2.98
8	A'	1539	1453	6.19
9	A'	1542	1456	1.14
10	A'	3144	2969	3.83
11	A'	3155	2979	7.76
12	A"	117	110	6.09
13	A"	784	740	3.09
14	A"	1010	954	0.19
15	A"	1171	1106	2.30
16	A"	1333	1259	0.09
17	A"	3204	3025	0.95
18	A"	3229	3049	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.656	0.000
C2	1.238	-0.219	0.000
Br3	-1.593	-0.498	0.000
Cl4	2.700	0.821	0.000
H5	-0.061	1.277	0.894
H6	-0.061	1.277	-0.894
H7	1.275	-0.849	0.890
H8	1.275	-0.849	-0.890

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5159	1.9668	2.7052	1.0906	1.0906	2.1640	2.1640
C2	1.5159		2.8451	1.7938	2.1737	2.1737	1.0916	1.0916
Br3	1.9668	2.8451		4.4912	2.5093	2.5093	3.0235	3.0235
Cl4	2.7052	1.7938	4.4912		2.9381	2.9381	2.3692	2.3692
H5	1.0906	2.1737	2.5093	2.9381		1.7883	2.5111	3.0807
H6	1.0906	2.1737	2.5093	2.9381	1.7883		3.0807	2.5111
H7	2.1640	1.0916	3.0235	2.3692	2.5111	3.0807		1.7809
H8	2.1640	1.0916	3.0235	2.3692	3.0807	2.5111	1.7809

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

using model chemistry: CCSD/6-31G*

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	109.356	C1	C2	H7	111.133
C1	C2	H8	111.133	C2	C1	Br3	108.867
C2	C1	Cl4	38.728	C2	C1	H6	111.987
Br3	C1	H5	106.787	Br3	C1	H6	106.787
Cl4	C2	H7	107.900	Cl4	C2	H8	107.900
H5	C1	H6	110.145	H7	C2	H8	109.308

	hartrees
Energy at 0K	-3107.983248
Energy at 298.15K
HF Energy	-3107.435118
Nuclear repulsion energy	304.712126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3030	2.17
2	A	3186	3009	2.34
3	A	3138	2963	11.50
4	A	3118	2944	10.10
5	A	1528	1443	1.63
6	A	1520	1436	9.47
7	A	1393	1316	25.37
8	A	1342	1267	42.92
9	A	1254	1184	3.29
10	A	1183	1118	1.68
11	A	1080	1020	1.23
12	A	973	918	7.37
13	A	903	853	16.50
14	A	713	673	15.18
15	A	588	555	10.57
16	A	398	376	7.08
17	A	248	235	1.13
18	A	106	100	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	1.119	-0.384
C2	1.291	0.901	0.405
Br3	-1.349	-0.226	0.036
Cl4	2.151	-0.585	-0.088
H5	-0.422	2.087	-0.128
H6	0.189	1.063	-1.460
H7	1.970	1.742	0.230
H8	1.081	0.826	1.474

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5154	1.9618	2.7479	1.0928	1.0910	2.1408	2.1619
C2	1.5154		2.8941	1.7863	2.1502	2.1723	1.0950	1.0922
Br3	1.9618	2.8941		3.5211	2.4972	2.5028	3.8634	3.0130
Cl4	2.7479	1.7863	3.5211		3.7095	2.9063	2.3553	2.3615
H5	1.0928	2.1502	2.4972	3.7095		1.7883	2.4426	2.5324
H6	1.0910	2.1723	2.5028	2.9063	1.7883		2.5472	3.0758
H7	2.1408	1.0950	3.8634	2.3553	2.4426	2.5472		1.7830
H8	2.1619	1.0922	3.0130	2.3615	2.5324	3.0758	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.406	C1	C2	H7	109.129
C1	C2	H8	110.966	C2	C1	Br3	112.033
C2	C1	Cl4	36.941	C2	C1	H6	111.879
Br3	C1	H5	106.154	Br3	C1	H6	106.628
Cl4	C2	H7	107.209	Cl4	C2	H8	107.803
H5	C1	H6	109.947	H7	C2	H8	109.215

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

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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