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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	-3110.624851
Energy at 298.15K
HF Energy	-3109.971520
Nuclear repulsion energy	286.302123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	193	189
2	A'	248	242
3	A'	645	631
4	A'	737	721
5	A'	1080	1056
6	A'	1214	1187
7	A'	1306	1277
8	A'	1461	1428
9	A'	1469	1436
10	A'	3092	3024
11	A'	3102	3033
12	A"	108	106
13	A"	754	738
14	A"	970	949
15	A"	1115	1090
16	A"	1275	1246
17	A"	3158	3088
18	A"	3180	3110

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.653	0.000
C2	1.236	-0.237	0.000
Br3	-1.602	-0.494	0.000
Cl4	2.717	0.821	0.000
H5	-0.055	1.276	0.904
H6	-0.055	1.276	-0.904
H7	1.286	-0.864	0.903
H8	1.286	-0.864	-0.903

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5236	1.9702	2.7226	1.0995	1.0995	2.1839	2.1839
C2	1.5236		2.8500	1.8205	2.1855	2.1855	1.1001	1.1001
Br3	1.9702	2.8500		4.5152	2.5187	2.5187	3.0482	3.0482
Cl4	2.7226	1.8205	4.5152		2.9514	2.9514	2.3886	2.3886
H5	1.0995	2.1855	2.5187	2.9514		1.8082	2.5256	3.1054
H6	1.0995	2.1855	2.5187	2.9514	1.8082		3.1054	2.5256
H7	2.1839	1.1001	3.0482	2.3886	2.5256	3.1054		1.8056
H8	2.1839	1.1001	3.0482	2.3886	3.1054	2.5256	1.8056

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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	108.685	C1	C2	H7	111.670
C1	C2	H8	111.670	C2	C1	Br3	108.647
C2	C1	Cl4	39.302	C2	C1	H6	111.830
Br3	C1	H5	106.817	Br3	C1	H6	106.817
Cl4	C2	H7	107.148	Cl4	C2	H8	107.148
H5	C1	H6	110.623	H7	C2	H8	110.298

	hartrees
Energy at 0K	-3110.621843
Energy at 298.15K
HF Energy	-3109.967731
Nuclear repulsion energy	302.744861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3156	3086
2	A	3139	3069
3	A	3080	3012
4	A	3067	2999
5	A	1453	1420
6	A	1441	1409
7	A	1317	1287
8	A	1281	1252
9	A	1200	1173
10	A	1131	1106
11	A	1049	1026
12	A	930	910
13	A	866	847
14	A	669	654
15	A	578	565
16	A	383	374
17	A	240	235
18	A	96	94

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.114	-0.395
C2	1.285	0.913	0.414
Br3	-1.359	-0.228	0.037
Cl4	2.176	-0.583	-0.088
H5	-0.437	2.092	-0.150
H6	0.197	1.039	-1.476
H7	1.970	1.759	0.239
H8	1.072	0.817	1.490

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5238	1.9635	2.7688	1.1023	1.1002	2.1599	2.1836
C2	1.5238		2.9037	1.8118	2.1615	2.1845	1.1031	1.1008
Br3	1.9635	2.9037		3.5543	2.5028	2.5124	3.8822	3.0183
Cl4	2.7688	1.8118	3.5543		3.7392	2.9109	2.3737	2.3805
H5	1.1023	2.1615	2.5028	3.7392		1.8074	2.4610	2.5673
H6	1.1002	2.1845	2.5124	2.9109	1.8074		2.5701	3.1002
H7	2.1599	1.1031	3.8822	2.3737	2.4610	2.5701		1.8055
H8	2.1836	1.1008	3.0183	2.3805	2.5673	3.1002	1.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.922	C1	C2	H7	109.575
C1	C2	H8	111.592	C2	C1	Br3	112.134
C2	C1	Cl4	37.378	C2	C1	H6	111.704
Br3	C1	H5	106.005	Br3	C1	H6	106.767
Cl4	C2	H7	106.495	Cl4	C2	H8	107.091
H5	C1	H6	110.298	H7	C2	H8	110.015

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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