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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	-3110.878927
Energy at 298.15K
HF Energy	-3110.079012
Nuclear repulsion energy	289.878174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	198	185	6.02
2	A'	256	239	0.76
3	A'	687	642	42.87
4	A'	787	735	22.14
5	A'	1093	1021	1.20
6	A'	1256	1172	42.00
7	A'	1350	1260	1.18
8	A'	1507	1407	3.64
9	A'	1514	1414	3.29
10	A'	3133	2926	2.44
11	A'	3143	2935	8.50
12	A"	113	106	5.32
13	A"	774	723	2.45
14	A"	997	931	0.28
15	A"	1153	1076	1.99
16	A"	1316	1229	0.01
17	A"	3190	2979	0.40
18	A"	3215	3002	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.228	-0.242	0.000
Br3	-1.589	-0.473	0.000
Cl4	2.693	0.787	0.000
H5	-0.044	1.261	0.887
H6	-0.044	1.261	-0.887
H7	1.267	-0.867	0.886
H8	1.267	-0.867	-0.886

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5114	1.9392	2.6974	1.0842	1.0842	2.1585	2.1585
C2	1.5114		2.8256	1.7910	2.1597	2.1597	1.0849	1.0849
Br3	1.9392	2.8256		4.4634	2.4856	2.4856	3.0153	3.0153
Cl4	2.6974	1.7910	4.4634		2.9164	2.9164	2.3574	2.3574
H5	1.0842	2.1597	2.4856	2.9164		1.7742	2.4996	3.0645
H6	1.0842	2.1597	2.4856	2.9164	1.7742		3.0645	2.4996
H7	2.1585	1.0849	3.0153	2.3574	2.4996	3.0645		1.7716
H8	2.1585	1.0849	3.0153	2.3574	3.0645	2.4996	1.7716

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

using model chemistry: CCD/cc-pVTZ

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	109.239	C1	C2	H7	111.420
C1	C2	H8	111.420	C2	C1	Br3	109.322
C2	C1	Cl4	38.821	C2	C1	H6	111.566
Br3	C1	H5	107.189	Br3	C1	H6	107.189
Cl4	C2	H7	107.568	Cl4	C2	H8	107.568
H5	C1	H6	109.813	H7	C2	H8	109.473

	hartrees
Energy at 0K	-3110.876272
Energy at 298.15K
HF Energy	-3110.075497
Nuclear repulsion energy	306.113119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	2982	1.93
2	A	3176	2965	1.54
3	A	3126	2919	14.03
4	A	3112	2906	8.02
5	A	1499	1399	3.42
6	A	1488	1389	7.03
7	A	1362	1272	19.05
8	A	1327	1239	44.27
9	A	1238	1155	1.53
10	A	1169	1092	1.29
11	A	1070	999	1.48
12	A	958	895	6.97
13	A	895	835	15.73
14	A	709	662	15.26
15	A	610	570	8.24
16	A	393	367	5.65
17	A	246	229	0.97
18	A	102	95	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	1.095	-0.386
C2	1.276	0.897	0.404
Br3	-1.347	-0.225	0.036
Cl4	2.159	-0.573	-0.087
H5	-0.429	2.063	-0.145
H6	0.186	1.032	-1.453
H7	1.942	1.739	0.227
H8	1.073	0.817	1.468

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5112	1.9348	2.7423	1.0865	1.0848	2.1327	2.1581
C2	1.5112		2.8768	1.7839	2.1371	2.1577	1.0877	1.0854
Br3	1.9348	2.8768		3.5258	2.4715	2.4799	3.8353	2.9989
Cl4	2.7423	1.7839	3.5258		3.6942	2.8871	2.3431	2.3513
H5	1.0865	2.1371	2.4715	3.6942		1.7749	2.4215	2.5315
H6	1.0848	2.1577	2.4799	2.8871	1.7749		2.5307	3.0600
H7	2.1327	1.0877	3.8353	2.3431	2.4215	2.5307		1.7726
H8	2.1581	1.0854	2.9989	2.3513	2.5315	3.0600	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.396	C1	C2	H7	109.210
C1	C2	H8	111.368	C2	C1	Br3	112.610
C2	C1	Cl4	36.973	C2	C1	H6	111.381
Br3	C1	H5	106.363	Br3	C1	H6	107.032
Cl4	C2	H7	106.852	Cl4	C2	H8	107.558
H5	C1	H6	109.665	H7	C2	H8	109.318

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

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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