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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	-3110.831829
Energy at 298.15K
HF Energy	-3110.012865
Nuclear repulsion energy	288.212991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	200	189	6.60
2	A'	254	241	0.83
3	A'	669	634	46.14
4	A'	780	739	22.31
5	A'	1095	1038	1.16
6	A'	1280	1213	60.36
7	A'	1385	1313	2.42
8	A'	1513	1433	4.17
9	A'	1518	1438	0.33
10	A'	3146	2981	3.32
11	A'	3156	2990	10.38
12	A"	118	112	5.38
13	A"	787	746	1.55
14	A"	1007	955	0.42
15	A"	1167	1106	2.46
16	A"	1326	1256	0.02
17	A"	3208	3039	0.73
18	A"	3232	3063	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.237	-0.225	0.000
Br3	-1.593	-0.498	0.000
Cl4	2.698	0.830	0.000
H5	-0.055	1.260	0.889
H6	-0.055	1.260	-0.889
H7	1.283	-0.848	0.888
H8	1.283	-0.848	-0.888

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5102	1.9583	2.7047	1.0845	1.0845	2.1564	2.1564
C2	1.5102		2.8430	1.8022	2.1601	2.1601	1.0852	1.0852
Br3	1.9583	2.8430		4.4917	2.4989	2.4989	3.0294	3.0294
Cl4	2.7047	1.8022	4.4917		2.9252	2.9252	2.3678	2.3678
H5	1.0845	2.1601	2.4989	2.9252		1.7778	2.4966	3.0642
H6	1.0845	2.1601	2.4989	2.9252	1.7778		3.0642	2.4966
H7	2.1564	1.0852	3.0294	2.3678	2.4966	3.0642		1.7752
H8	2.1564	1.0852	3.0294	2.3678	3.0642	2.4966	1.7752

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

using model chemistry: CCSD=FULL/TZVP

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	109.164	C1	C2	H7	111.315
C1	C2	H8	111.315	C2	C1	Br3	109.422
C2	C1	Cl4	39.004	C2	C1	H6	111.662
Br3	C1	H5	106.885	Br3	C1	H6	106.885
Cl4	C2	H7	107.577	Cl4	C2	H8	107.577
H5	C1	H6	110.094	H7	C2	H8	109.747

	hartrees
Energy at 0K	-3110.829008
Energy at 298.15K
HF Energy	-3110.009152
Nuclear repulsion energy	304.123423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3042	3.11
2	A	3191	3024	2.52
3	A	3138	2973	16.38
4	A	3122	2958	9.80
5	A	1501	1422	1.17
6	A	1492	1413	7.53
7	A	1391	1318	28.53
8	A	1346	1276	57.09
9	A	1245	1180	2.61
10	A	1176	1114	1.99
11	A	1075	1018	1.08
12	A	965	914	5.93
13	A	897	849	15.49
14	A	703	666	16.53
15	A	593	562	10.23
16	A	395	374	6.35
17	A	250	237	0.90
18	A	105	100	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.100	-0.386
C2	1.284	0.901	0.405
Br3	-1.359	-0.225	0.036
Cl4	2.176	-0.577	-0.086
H5	-0.417	2.068	-0.145
H6	0.195	1.030	-1.454
H7	1.946	1.745	0.224
H8	1.077	0.822	1.468

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5101	1.9535	2.7531	1.0870	1.0851	2.1274	2.1561
C2	1.5101		2.8966	1.7947	2.1348	2.1582	1.0884	1.0858
Br3	1.9535	2.8966		3.5554	2.4853	2.4922	3.8528	3.0141
Cl4	2.7531	1.7947	3.5554		3.7046	2.8947	2.3539	2.3621
H5	1.0870	2.1348	2.4853	3.7046		1.7794	2.4135	2.5271
H6	1.0851	2.1582	2.4922	2.8947	1.7794		2.5283	3.0595
H7	2.1274	1.0884	3.8528	2.3539	2.4135	2.5283		1.7765
H8	2.1561	1.0858	3.0141	2.3621	2.5271	3.0595	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.544	C1	C2	H7	108.823
C1	C2	H8	111.266	C2	C1	Br3	112.877
C2	C1	Cl4	37.019	C2	C1	H6	111.481
Br3	C1	H5	106.118	Br3	C1	H6	106.686
Cl4	C2	H7	106.892	Cl4	C2	H8	107.611
H5	C1	H6	110.016	H7	C2	H8	109.585

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

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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