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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	-3110.916492
Energy at 298.15K
HF Energy	-3110.078920
Nuclear repulsion energy	289.074018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	194	189
2	A'	251	244
3	A'	664	648
4	A'	759	740
5	A'	1080	1053
6	A'	1230	1199
7	A'	1320	1287
8	A'	1487	1449
9	A'	1495	1457
10	A'	3106	3028
11	A'	3118	3039
12	A"	114	112
13	A"	764	745
14	A"	979	954
15	A"	1130	1101
16	A"	1297	1264
17	A"	3164	3084
18	A"	3189	3109

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.228	-0.239	0.000
Br3	-1.590	-0.481	0.000
Cl4	2.697	0.801	0.000
H5	-0.048	1.265	0.890
H6	-0.048	1.265	-0.890
H7	1.270	-0.863	0.889
H8	1.270	-0.863	-0.889

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5129	1.9483	2.7011	1.0861	1.0861	2.1623	2.1623
C2	1.5129		2.8284	1.7997	2.1642	2.1642	1.0869	1.0869
Br3	1.9483	2.8284		4.4743	2.4939	2.4939	3.0190	3.0190
Cl4	2.7011	1.7997	4.4743		2.9226	2.9226	2.3656	2.3656
H5	1.0861	2.1642	2.4939	2.9226		1.7802	2.5033	3.0711
H6	1.0861	2.1642	2.4939	2.9226	1.7802		3.0711	2.5033
H7	2.1623	1.0869	3.0190	2.3656	2.5033	3.0711		1.7778
H8	2.1623	1.0869	3.0190	2.3656	3.0711	2.5033	1.7778

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

using model chemistry: CCSD(T)/cc-pVTZ

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	108.951	C1	C2	H7	111.504
C1	C2	H8	111.504	C2	C1	Br3	108.959
C2	C1	Cl4	39.062	C2	C1	H6	111.701
Br3	C1	H5	107.092	Br3	C1	H6	107.092
Cl4	C2	H7	107.488	Cl4	C2	H8	107.488
H5	C1	H6	110.075	H7	C2	H8	109.737

	hartrees
Energy at 0K	-3110.913820
Energy at 298.15K
HF Energy	-3110.075379
Nuclear repulsion energy	305.453758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3166	3086
2	A	3148	3069
3	A	3098	3020
4	A	3084	3006
5	A	1479	1441
6	A	1468	1431
7	A	1337	1303
8	A	1301	1268
9	A	1215	1184
10	A	1149	1120
11	A	1054	1027
12	A	942	918
13	A	880	858
14	A	690	673
15	A	594	579
16	A	386	377
17	A	244	238
18	A	100	97

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	1.100	-0.389
C2	1.276	0.901	0.408
Br3	-1.349	-0.225	0.036
Cl4	2.161	-0.575	-0.087
H5	-0.430	2.069	-0.151
H6	0.192	1.031	-1.458
H7	1.946	1.743	0.236
H8	1.067	0.814	1.472

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5132	1.9424	2.7465	1.0888	1.0869	2.1378	2.1617
C2	1.5132		2.8806	1.7911	2.1419	2.1622	1.0898	1.0875
Br3	1.9424	2.8806		3.5299	2.4784	2.4870	3.8434	2.9963
Cl4	2.7465	1.7911	3.5299		3.7026	2.8870	2.3504	2.3575
H5	1.0888	2.1419	2.4784	3.7026		1.7812	2.4295	2.5398
H6	1.0869	2.1622	2.4870	2.8870	1.7812		2.5406	3.0655
H7	2.1378	1.0898	3.8434	2.3504	2.4295	2.5406		1.7786
H8	2.1617	1.0875	2.9963	2.3575	2.5398	3.0655	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.174	C1	C2	H7	109.347
C1	C2	H8	111.396	C2	C1	Br3	112.348
C2	C1	Cl4	37.149	C2	C1	H6	111.468
Br3	C1	H5	106.258	Br3	C1	H6	106.953
Cl4	C2	H7	106.807	Cl4	C2	H8	107.437
H5	C1	H6	109.913	H7	C2	H8	109.544

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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