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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	-3110.572942
Energy at 298.15K
HF Energy	-3109.960912
Nuclear repulsion energy	286.747782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	196	187
2	A'	251	239
3	A'	656	625
4	A'	760	724
5	A'	1082	1031
6	A'	1219	1161
7	A'	1318	1256
8	A'	1474	1405
9	A'	1483	1413
10	A'	3108	2962
11	A'	3116	2970
12	A"	115	110
13	A"	762	726
14	A"	975	929
15	A"	1121	1069
16	A"	1284	1224
17	A"	3172	3023
18	A"	3195	3045

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	1.244	-0.235	0.000
Br3	-1.602	-0.491	0.000
Cl4	2.713	0.819	0.000
H5	-0.049	1.276	0.902
H6	-0.049	1.276	-0.902
H7	1.287	-0.870	0.900
H8	1.287	-0.870	-0.900

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5239	1.9635	2.7182	1.1017	1.1017	2.1819	2.1819
C2	1.5239		2.8571	1.8076	2.1837	2.1837	1.1022	1.1022
Br3	1.9635	2.8571		4.5086	2.5191	2.5191	3.0487	3.0487
Cl4	2.7182	1.8076	4.5086		2.9408	2.9408	2.3867	2.3867
H5	1.1017	2.1837	2.5191	2.9408		1.8035	2.5278	3.1042
H6	1.1017	2.1837	2.5191	2.9408	1.8035		3.1042	2.5278
H7	2.1819	1.1022	3.0487	2.3867	2.5278	3.1042		1.7999
H8	2.1819	1.1022	3.0487	2.3867	3.1042	2.5278	1.7999

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

using model chemistry: QCISD(T)/cc-pVDZ

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	109.055	C1	C2	H7	111.358
C1	C2	H8	111.358	C2	C1	Br3	109.374
C2	C1	Cl4	38.945	C2	C1	H6	111.533
Br3	C1	H5	107.168	Br3	C1	H6	107.168
Cl4	C2	H7	107.731	Cl4	C2	H8	107.731
H5	C1	H6	109.871	H7	C2	H8	109.470

	hartrees
Energy at 0K	-3110.570177
Energy at 298.15K
HF Energy	-3109.957537
Nuclear repulsion energy	303.002273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3173	3024
2	A	3155	3007
3	A	3099	2953
4	A	3083	2939
5	A	1465	1396
6	A	1454	1386
7	A	1330	1268
8	A	1290	1230
9	A	1210	1153
10	A	1138	1084
11	A	1055	1005
12	A	941	897
13	A	872	831
14	A	687	655
15	A	583	556
16	A	386	368
17	A	244	232
18	A	102	97

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.110	-0.387
C2	1.293	0.906	0.406
Br3	-1.360	-0.227	0.036
Cl4	2.175	-0.583	-0.087
H5	-0.430	2.092	-0.137
H6	0.191	1.050	-1.472
H7	1.969	1.760	0.220
H8	1.088	0.832	1.487

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5241	1.9583	2.7663	1.1040	1.1023	2.1543	2.1814
C2	1.5241		2.9078	1.7998	2.1608	2.1824	1.1052	1.1028
Br3	1.9583	2.9078		3.5545	2.5044	2.5125	3.8812	3.0361
Cl4	2.7663	1.7998	3.5545		3.7340	2.9187	2.3716	2.3797
H5	1.1040	2.1608	2.5044	3.7340		1.8041	2.4486	2.5556
H6	1.1023	2.1824	2.5125	2.9187	1.8041		2.5552	3.1002
H7	2.1543	1.1052	3.8812	2.3716	2.4486	2.5552		1.8011
H8	2.1814	1.1028	3.0361	2.3797	2.5556	3.1002	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.402	C1	C2	H7	108.998
C1	C2	H8	111.275	C2	C1	Br3	112.637
C2	C1	Cl4	36.977	C2	C1	H6	111.379
Br3	C1	H5	106.369	Br3	C1	H6	107.005
Cl4	C2	H7	107.011	Cl4	C2	H8	107.712
H5	C1	H6	109.712	H7	C2	H8	109.318

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

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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