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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	-3110.646665
Energy at 298.15K
HF Energy	-3109.971675
Nuclear repulsion energy	286.734685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	194	189
2	A'	248	241
3	A'	647	629
4	A'	739	718
5	A'	1083	1052
6	A'	1214	1179
7	A'	1307	1270
8	A'	1462	1420
9	A'	1470	1428
10	A'	3098	3009
11	A'	3108	3018
12	A"	109	106
13	A"	754	733
14	A"	969	941
15	A"	1116	1084
16	A"	1277	1240
17	A"	3164	3073
18	A"	3187	3095

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.653	0.000
C2	1.234	-0.238	0.000
Br3	-1.600	-0.492	0.000
Cl4	2.714	0.818	0.000
H5	-0.054	1.276	0.903
H6	-0.054	1.276	-0.903
H7	1.281	-0.864	0.902
H8	1.281	-0.864	-0.902

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5218	1.9673	2.7185	1.0985	1.0985	2.1810	2.1810
C2	1.5218		2.8447	1.8180	2.1830	2.1830	1.0991	1.0991
Br3	1.9673	2.8447		4.5078	2.5161	2.5161	3.0416	3.0416
Cl4	2.7185	1.8180	4.5078		2.9469	2.9469	2.3865	2.3865
H5	1.0985	2.1830	2.5161	2.9469		1.8064	2.5224	3.1018
H6	1.0985	2.1830	2.5161	2.9469	1.8064		3.1018	2.5224
H7	2.1810	1.0991	3.0416	2.3865	2.5224	3.1018		1.8039
H8	2.1810	1.0991	3.0416	2.3865	3.1018	2.5224	1.8039

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

using model chemistry: CCSD(T)=FULL/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	108.651	C1	C2	H7	111.633
C1	C2	H8	111.633	C2	C1	Br3	108.565
C2	C1	Cl4	39.318	C2	C1	H6	111.827
Br3	C1	H5	106.864	Br3	C1	H6	106.864
Cl4	C2	H7	107.206	Cl4	C2	H8	107.206
H5	C1	H6	110.619	H7	C2	H8	110.298

	hartrees
Energy at 0K	-3110.643619
Energy at 298.15K
HF Energy	-3109.967894
Nuclear repulsion energy	303.136955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3163	3072
2	A	3147	3056
3	A	3087	2998
4	A	3074	2985
5	A	1455	1413
6	A	1443	1401
7	A	1317	1279
8	A	1281	1244
9	A	1202	1167
10	A	1131	1099
11	A	1051	1021
12	A	929	902
13	A	867	842
14	A	671	651
15	A	579	562
16	A	383	372
17	A	241	234
18	A	94	92

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.110	-0.397
C2	1.281	0.910	0.416
Br3	-1.357	-0.227	0.037
Cl4	2.174	-0.580	-0.088
H5	-0.435	2.089	-0.159
H6	0.202	1.029	-1.476
H7	1.965	1.757	0.246
H8	1.064	0.811	1.490

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5219	1.9610	2.7634	1.1012	1.0991	2.1574	2.1812
C2	1.5219		2.8980	1.8095	2.1598	2.1816	1.1020	1.0997
Br3	1.9610	2.8980		3.5516	2.5000	2.5095	3.8756	3.0081
Cl4	2.7634	1.8095	3.5516		3.7334	2.8996	2.3706	2.3788
H5	1.1012	2.1598	2.5000	3.7334		1.8065	2.4568	2.5684
H6	1.0991	2.1816	2.5095	2.8996	1.8065		2.5700	3.0960
H7	2.1574	1.1020	3.8756	2.3706	2.4568	2.5700		1.8042
H8	2.1812	1.0997	3.0081	2.3788	2.5684	3.0960	1.8042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.806	C1	C2	H7	109.574
C1	C2	H8	111.602	C2	C1	Br3	112.010
C2	C1	Cl4	37.441	C2	C1	H6	111.668
Br3	C1	H5	106.019	Br3	C1	H6	106.775
Cl4	C2	H7	106.477	Cl4	C2	H8	107.170
H5	C1	H6	110.375	H7	C2	H8	110.062

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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