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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	-3095.793055
Energy at 298.15K
HF Energy	-3095.305670
Nuclear repulsion energy	285.952678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	200	191	6.62
2	A'	255	244	1.14
3	A'	671	642	50.38
4	A'	744	711	11.10
5	A'	1024	980	0.96
6	A'	1289	1233	32.72
7	A'	1375	1315	1.35
8	A'	1559	1491	1.14
9	A'	1564	1496	9.63
10	A'	3116	2980	0.02
11	A'	3124	2988	8.06
12	A"	113	108	6.06
13	A"	794	760	4.59
14	A"	1008	964	0.13
15	A"	1184	1132	1.94
16	A"	1351	1292	0.05
17	A"	3171	3033	0.06
18	A"	3193	3054	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	0.000
C2	1.232	-0.251	0.000
Br3	-1.611	-0.471	0.000
Cl4	2.738	0.774	0.000
H5	-0.038	1.286	0.898
H6	-0.038	1.286	-0.898
H7	1.256	-0.875	0.896
H8	1.256	-0.875	-0.896

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5356	1.9717	2.7405	1.0924	1.0924	2.1808	2.1808
C2	1.5356		2.8508	1.8225	2.1867	2.1867	1.0920	1.0920
Br3	1.9717	2.8508		4.5238	2.5239	2.5239	3.0305	3.0305
Cl4	2.7405	1.8225	4.5238		2.9623	2.9623	2.3918	2.3918
H5	1.0924	2.1867	2.5239	2.9623		1.7969	2.5191	3.0927
H6	1.0924	2.1867	2.5239	2.9623	1.7969		3.0927	2.5191
H7	2.1808	1.0920	3.0305	2.3918	2.5191	3.0927		1.7914
H8	2.1808	1.0920	3.0305	2.3918	3.0927	2.5191	1.7914

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

using model chemistry: CCD/3-21G*

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	109.088	C1	C2	H7	111.064
C1	C2	H8	111.064	C2	C1	Br3	108.101
C2	C1	Cl4	38.938	C2	C1	H6	111.511
Br3	C1	H5	107.418	Br3	C1	H6	107.418
Cl4	C2	H7	107.640	Cl4	C2	H8	107.640
H5	C1	H6	110.672	H7	C2	H8	110.214

	hartrees
Energy at 0K	-3095.790302
Energy at 298.15K
HF Energy	-3095.302212
Nuclear repulsion energy	303.722872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3033	2.51
2	A	3156	3019	0.58
3	A	3102	2967	12.07
4	A	3093	2958	3.63
5	A	1551	1483	11.64
6	A	1544	1476	2.07
7	A	1389	1329	19.14
8	A	1362	1303	28.43
9	A	1253	1198	2.74
10	A	1201	1149	1.33
11	A	1028	983	0.60
12	A	960	918	9.05
13	A	901	862	15.85
14	A	669	640	15.19
15	A	602	576	7.72
16	A	398	381	6.53
17	A	245	235	1.15
18	A	101	96	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	1.139	-0.393
C2	1.290	0.924	0.413
Br3	-1.343	-0.231	0.037
Cl4	2.146	-0.593	-0.090
H5	-0.443	2.106	-0.135
H6	0.190	1.080	-1.468
H7	1.980	1.755	0.234
H8	1.072	0.841	1.481

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5353	1.9667	2.7737	1.0951	1.0928	2.1657	2.1785
C2	1.5353		2.8994	1.8134	2.1684	2.1844	1.0954	1.0926
Br3	1.9667	2.8994		3.5101	2.5102	2.5163	3.8765	3.0106
Cl4	2.7737	1.8134	3.5101		3.7408	2.9192	2.3762	2.3829
H5	1.0951	2.1684	2.5102	3.7408		1.7972	2.4767	2.5511
H6	1.0928	2.1844	2.5163	2.9192	1.7972		2.5605	3.0866
H7	2.1657	1.0954	3.8765	2.3762	2.4767	2.5605		1.7934
H8	2.1785	1.0926	3.0106	2.3829	2.5511	3.0866	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.576	C1	C2	H7	109.690
C1	C2	H8	110.869	C2	C1	Br3	111.176
C2	C1	Cl4	37.444	C2	C1	H6	111.325
Br3	C1	H5	106.649	Br3	C1	H6	107.180
Cl4	C2	H7	106.942	Cl4	C2	H8	107.566
H5	C1	H6	110.459	H7	C2	H8	110.104

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

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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