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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	-3107.982363
Energy at 298.15K
HF Energy	-3107.438511
Nuclear repulsion energy	288.109979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	203	192	7.10
2	A'	257	243	0.81
3	A'	672	636	41.26
4	A'	800	758	24.18
5	A'	1106	1046	1.33
6	A'	1277	1209	41.69
7	A'	1389	1315	2.86
8	A'	1541	1459	6.05
9	A'	1545	1462	1.54
10	A'	3149	2981	3.51
11	A'	3160	2991	7.55
12	A"	117	111	6.08
13	A"	784	743	3.17
14	A"	1013	959	0.19
15	A"	1176	1113	2.32
16	A"	1336	1265	0.09
17	A"	3210	3038	0.88
18	A"	3235	3062	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.654	0.000
C2	1.238	-0.221	0.000
Br3	-1.593	-0.494	0.000
Cl4	2.700	0.815	0.000
H5	-0.059	1.276	0.894
H6	-0.059	1.276	-0.894
H7	1.273	-0.852	0.890
H8	1.273	-0.852	-0.890

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5159	1.9634	2.7045	1.0905	1.0905	2.1633	2.1633
C2	1.5159		2.8443	1.7911	2.1728	2.1728	1.0915	1.0915
Br3	1.9634	2.8443		4.4877	2.5071	2.5071	3.0223	3.0223
Cl4	2.7045	1.7911	4.4877		2.9359	2.9359	2.3674	2.3674
H5	1.0905	2.1728	2.5071	2.9359		1.7871	2.5104	3.0794
H6	1.0905	2.1728	2.5071	2.9359	1.7871		3.0794	2.5104
H7	2.1633	1.0915	3.0223	2.3674	2.5104	3.0794		1.7798
H8	2.1633	1.0915	3.0223	2.3674	3.0794	2.5104	1.7798

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

using model chemistry: CCD/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	109.447	C1	C2	H7	111.079
C1	C2	H8	111.079	C2	C1	Br3	108.992
C2	C1	Cl4	38.645	C2	C1	H6	111.913
Br3	C1	H5	106.856	Br3	C1	H6	106.856
Cl4	C2	H7	107.950	Cl4	C2	H8	107.950
H5	C1	H6	110.049	H7	C2	H8	109.230

	hartrees
Energy at 0K	-3107.979818
Energy at 298.15K
HF Energy	-3107.435155
Nuclear repulsion energy	304.934772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3043	1.94
2	A	3193	3022	2.19
3	A	3143	2975	10.69
4	A	3124	2957	9.81
5	A	1530	1448	1.85
6	A	1523	1441	9.62
7	A	1398	1324	24.52
8	A	1347	1275	41.13
9	A	1258	1191	2.92
10	A	1188	1124	1.69
11	A	1083	1025	1.19
12	A	976	924	7.31
13	A	907	858	16.38
14	A	720	682	13.79
15	A	594	563	9.76
16	A	399	378	6.83
17	A	249	236	1.12
18	A	106	100	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.117	-0.384
C2	1.291	0.900	0.404
Br3	-1.349	-0.225	0.036
Cl4	2.151	-0.584	-0.088
H5	-0.422	2.085	-0.127
H6	0.188	1.062	-1.459
H7	1.968	1.741	0.229
H8	1.081	0.826	1.473

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5154	1.9587	2.7465	1.0927	1.0909	2.1403	2.1612
C2	1.5154		2.8925	1.7840	2.1495	2.1714	1.0948	1.0920
Br3	1.9587	2.8925		3.5197	2.4953	2.5008	3.8609	3.0122
Cl4	2.7465	1.7840	3.5197		3.7072	2.9052	2.3538	2.3599
H5	1.0927	2.1495	2.4953	3.7072		1.7872	2.4404	2.5311
H6	1.0909	2.1714	2.5008	2.9052	1.7872		2.5455	3.0748
H7	2.1403	1.0948	3.8609	2.3538	2.4404	2.5455		1.7820
H8	2.1612	1.0920	3.0122	2.3599	2.5311	3.0748	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.442	C1	C2	H7	109.106
C1	C2	H8	110.921	C2	C1	Br3	112.103
C2	C1	Cl4	36.896	C2	C1	H6	111.811
Br3	C1	H5	106.222	Br3	C1	H6	106.691
Cl4	C2	H7	107.263	Cl4	C2	H8	107.848
H5	C1	H6	109.863	H7	C2	H8	109.149

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

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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