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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	-3108.018333
Energy at 298.15K
HF Energy	-3107.445334
Nuclear repulsion energy	288.206080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	200	186	6.78
2	A'	255	238	0.80
3	A'	665	621	43.45
4	A'	791	738	24.60
5	A'	1104	1029	1.30
6	A'	1276	1190	50.36
7	A'	1386	1293	3.22
8	A'	1544	1440	4.07
9	A'	1549	1445	1.46
10	A'	3180	2966	4.33
11	A'	3191	2976	9.31
12	A"	117	109	5.70
13	A"	782	729	2.21
14	A"	1012	944	0.20
15	A"	1174	1095	2.17
16	A"	1338	1248	0.07
17	A"	3244	3026	1.22
18	A"	3270	3049	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.655	0.000
C2	1.237	-0.219	0.000
Br3	-1.593	-0.495	0.000
Cl4	2.700	0.815	0.000
H5	-0.060	1.273	0.890
H6	-0.060	1.273	-0.890
H7	1.270	-0.846	0.886
H8	1.270	-0.846	-0.886

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5145	1.9644	2.7051	1.0851	1.0851	2.1570	2.1570
C2	1.5145		2.8430	1.7920	2.1676	2.1676	1.0861	1.0861
Br3	1.9644	2.8430		4.4885	2.5034	2.5034	3.0177	3.0177
Cl4	2.7051	1.7920	4.4885		2.9359	2.9359	2.3642	2.3642
H5	1.0851	2.1676	2.5034	2.9359		1.7802	2.5018	3.0682
H6	1.0851	2.1676	2.5034	2.9359	1.7802		3.0682	2.5018
H7	2.1570	1.0861	3.0177	2.3642	2.5018	3.0682		1.7721
H8	2.1570	1.0861	3.0177	2.3642	3.0682	2.5018	1.7721

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	109.509	C1	C2	H7	111.010
C1	C2	H8	111.010	C2	C1	Br3	108.929
C2	C1	Cl4	38.640	C2	C1	H6	111.930
Br3	C1	H5	106.776	Br3	C1	H6	106.776
Cl4	C2	H7	107.935	Cl4	C2	H8	107.935
H5	C1	H6	110.224	H7	C2	H8	109.341

	hartrees
Energy at 0K	-3108.015748
Energy at 298.15K
HF Energy	-3107.441997
Nuclear repulsion energy	305.075836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3031	2.88
2	A	3227	3009	3.12
3	A	3174	2960	13.09
4	A	3155	2942	11.51
5	A	1533	1430	1.28
6	A	1525	1422	6.94
7	A	1397	1303	27.95
8	A	1346	1255	48.04
9	A	1257	1172	3.75
10	A	1186	1106	1.68
11	A	1081	1008	1.15
12	A	973	908	6.50
13	A	902	841	14.68
14	A	714	666	15.21
15	A	589	550	10.48
16	A	396	370	6.63
17	A	247	230	1.00
18	A	106	99	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.119	-0.383
C2	1.290	0.900	0.404
Br3	-1.348	-0.226	0.036
Cl4	2.150	-0.584	-0.088
H5	-0.420	2.081	-0.125
H6	0.187	1.064	-1.454
H7	1.964	1.738	0.228
H8	1.079	0.826	1.467

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5144	1.9595	2.7469	1.0872	1.0856	2.1348	2.1550
C2	1.5144		2.8917	1.7847	2.1439	2.1669	1.0892	1.0866
Br3	1.9595	2.8917		3.5186	2.4914	2.4977	3.8550	3.0079
Cl4	2.7469	1.7847	3.5186		3.7024	2.9047	2.3503	2.3567
H5	1.0872	2.1439	2.4914	3.7024		1.7802	2.4344	2.5211
H6	1.0856	2.1669	2.4977	2.9047	1.7802		2.5382	3.0639
H7	2.1348	1.0892	3.8550	2.3503	2.4344	2.5382		1.7745
H8	2.1550	1.0866	3.0079	2.3567	2.5211	3.0639	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.480	C1	C2	H7	109.063
C1	C2	H8	110.824	C2	C1	Br3	112.054
C2	C1	Cl4	36.895	C2	C1	H6	111.848
Br3	C1	H5	106.149	Br3	C1	H6	106.666
Cl4	C2	H7	107.245	Cl4	C2	H8	107.841
H5	C1	H6	110.027	H7	C2	H8	109.283

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)