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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	-3110.734081
Energy at 298.15K
HF Energy	-3110.012697
Nuclear repulsion energy	287.471363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	197	189
2	A'	249	240
3	A'	652	627
4	A'	760	732
5	A'	1082	1042
6	A'	1261	1213
7	A'	1366	1315
8	A'	1498	1442
9	A'	1503	1447
10	A'	3125	3008
11	A'	3135	3018
12	A"	117	112
13	A"	781	752
14	A"	994	957
15	A"	1149	1106
16	A"	1309	1260
17	A"	3187	3068
18	A"	3212	3092

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	1.238	-0.225	0.000
Br3	-1.595	-0.502	0.000
Cl4	2.703	0.836	0.000
H5	-0.058	1.264	0.892
H6	-0.058	1.264	-0.892
H7	1.284	-0.848	0.891
H8	1.284	-0.848	-0.891

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5130	1.9650	2.7102	1.0870	1.0870	2.1612	2.1612
C2	1.5130		2.8467	1.8096	2.1658	2.1658	1.0877	1.0877
Br3	1.9650	2.8467		4.5024	2.5054	2.5054	3.0340	3.0340
Cl4	2.7102	1.8096	4.5024		2.9332	2.9332	2.3754	2.3754
H5	1.0870	2.1658	2.5054	2.9332		1.7838	2.5019	3.0719
H6	1.0870	2.1658	2.5054	2.9332	1.7838		3.0719	2.5019
H7	2.1612	1.0877	3.0340	2.3754	2.5019	3.0719		1.7812
H8	2.1612	1.0877	3.0340	2.3754	3.0719	2.5019	1.7812

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

using model chemistry: CCSD(T)/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	108.987	C1	C2	H7	111.360
C1	C2	H8	111.360	C2	C1	Br3	109.176
C2	C1	Cl4	39.150	C2	C1	H6	111.770
Br3	C1	H5	106.795	Br3	C1	H6	106.795
Cl4	C2	H7	107.521	Cl4	C2	H8	107.521
H5	C1	H6	110.280	H7	C2	H8	109.934

	hartrees
Energy at 0K	-3110.731192
Energy at 298.15K
HF Energy	-3110.008950
Nuclear repulsion energy	303.440117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3189	3070
2	A	3170	3051
3	A	3115	2998
4	A	3099	2983
5	A	1486	1430
6	A	1477	1422
7	A	1373	1321
8	A	1327	1277
9	A	1225	1180
10	A	1158	1115
11	A	1060	1020
12	A	953	918
13	A	884	851
14	A	688	662
15	A	580	558
16	A	389	375
17	A	248	238
18	A	104	100

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.107	-0.386
C2	1.287	0.907	0.405
Br3	-1.361	-0.226	0.036
Cl4	2.177	-0.581	-0.086
H5	-0.420	2.075	-0.140
H6	0.194	1.037	-1.457
H7	1.953	1.750	0.217
H8	1.082	0.830	1.471

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5130	1.9601	2.7604	1.0896	1.0876	2.1313	2.1609
C2	1.5130		2.9037	1.8015	2.1397	2.1631	1.0910	1.0884
Br3	1.9601	2.9037		3.5577	2.4923	2.4977	3.8628	3.0238
Cl4	2.7604	1.8015	3.5577		3.7154	2.9036	2.3613	2.3691
H5	1.0896	2.1397	2.4923	3.7154		1.7857	2.4222	2.5307
H6	1.0876	2.1631	2.4977	2.9036	1.7857		2.5313	3.0667
H7	2.1313	1.0910	3.8628	2.3613	2.4222	2.5313		1.7827
H8	2.1609	1.0884	3.0238	2.3691	2.5307	3.0667	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.486	C1	C2	H7	108.780
C1	C2	H8	111.291	C2	C1	Br3	112.822
C2	C1	Cl4	37.087	C2	C1	H6	111.512
Br3	C1	H5	106.069	Br3	C1	H6	106.539
Cl4	C2	H7	106.858	Cl4	C2	H8	107.548
H5	C1	H6	110.204	H7	C2	H8	109.765

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

using model chemistry: CCSD(T)/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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