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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	-3110.604099
Energy at 298.15K
HF Energy	-3109.971801
Nuclear repulsion energy	286.841546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	196	190	6.33
2	A'	251	243	0.74
3	A'	657	637	52.26
4	A'	753	729	24.24
5	A'	1090	1056	1.23
6	A'	1230	1192	45.30
7	A'	1325	1284	1.09
8	A'	1475	1429	5.41
9	A'	1483	1436	0.45
10	A'	3114	3016	2.85
11	A'	3123	3025	8.55
12	A"	110	106	5.48
13	A"	762	739	1.77
14	A"	982	952	0.18
15	A"	1129	1094	1.63
16	A"	1288	1248	0.02
17	A"	3178	3078	0.33
18	A"	3200	3100	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.650	0.000
C2	1.236	-0.238	0.000
Br3	-1.601	-0.489	0.000
Cl4	2.715	0.814	0.000
H5	-0.054	1.274	0.902
H6	-0.054	1.274	-0.902
H7	1.284	-0.865	0.901
H8	1.284	-0.865	-0.901

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5220	1.9648	2.7196	1.0977	1.0977	2.1805	2.1805
C2	1.5220		2.8477	1.8147	2.1822	2.1822	1.0983	1.0983
Br3	1.9648	2.8477		4.5077	2.5127	2.5127	3.0451	3.0451
Cl4	2.7196	1.8147	4.5077		2.9477	2.9477	2.3824	2.3824
H5	1.0977	2.1822	2.5127	2.9477		1.8037	2.5224	3.1002
H6	1.0977	2.1822	2.5127	2.9477	1.8037		3.1002	2.5224
H7	2.1805	1.0983	3.0451	2.3824	2.5224	3.1002		1.8011
H8	2.1805	1.0983	3.0451	2.3824	3.1002	2.5224	1.8011

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

using model chemistry: QCISD/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	108.872	C1	C2	H7	111.625
C1	C2	H8	111.625	C2	C1	Br3	108.852
C2	C1	Cl4	39.153	C2	C1	H6	111.794
Br3	C1	H5	106.824	Br3	C1	H6	106.824
Cl4	C2	H7	107.169	Cl4	C2	H8	107.169
H5	C1	H6	110.487	H7	C2	H8	110.170

	hartrees
Energy at 0K	-3110.601113
Energy at 298.15K
HF Energy	-3109.968043
Nuclear repulsion energy	303.041979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3078	1.85
2	A	3161	3062	1.41
3	A	3103	3006	16.22
4	A	3090	2993	8.46
5	A	1467	1421	1.96
6	A	1456	1410	7.84
7	A	1334	1292	19.39
8	A	1298	1257	49.29
9	A	1216	1178	1.05
10	A	1145	1109	1.12
11	A	1063	1029	1.53
12	A	941	912	6.22
13	A	878	850	15.35
14	A	681	660	18.60
15	A	586	567	9.82
16	A	388	376	6.40
17	A	243	235	1.03
18	A	96	93	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.107	-0.394
C2	1.283	0.908	0.413
Br3	-1.360	-0.227	0.037
Cl4	2.179	-0.579	-0.088
H5	-0.434	2.085	-0.154
H6	0.197	1.030	-1.473
H7	1.963	1.756	0.238
H8	1.072	0.813	1.488

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5217	1.9590	2.7650	1.1003	1.0983	2.1543	2.1809
C2	1.5217		2.9008	1.8065	2.1578	2.1806	1.1012	1.0989
Br3	1.9590	2.9008		3.5587	2.4977	2.5068	3.8749	3.0165
Cl4	2.7650	1.8065	3.5587		3.7320	2.9047	2.3671	2.3762
H5	1.1003	2.1578	2.4977	3.7320		1.8034	2.4511	2.5648
H6	1.0983	2.1806	2.5068	2.9047	1.8034		2.5645	3.0951
H7	2.1543	1.1012	3.8749	2.3671	2.4511	2.5645		1.8011
H8	2.1809	1.0989	3.0165	2.3762	2.5648	3.0951	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.074	C1	C2	H7	109.392
C1	C2	H8	111.638	C2	C1	Br3	112.294
C2	C1	Cl4	37.262	C2	C1	H6	111.648
Br3	C1	H5	106.029	Br3	C1	H6	106.754
Cl4	C2	H7	106.461	Cl4	C2	H8	107.218
H5	C1	H6	110.217	H7	C2	H8	109.906

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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