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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	-3110.952877
Energy at 298.15K
HF Energy	-3110.078813
Nuclear repulsion energy	291.833961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3163	3003	7.77	15.42	0.06	0.11
2	A'	3152	2993	1.37	146.69	0.05	0.09
3	A'	1510	1433	5.03	3.33	0.74	0.85
4	A'	1501	1426	2.66	7.22	0.74	0.85
5	A'	1335	1268	1.31	11.36	0.58	0.74
6	A'	1245	1182	36.95	1.72	0.38	0.55
7	A'	1103	1048	1.27	5.60	0.73	0.85
8	A'	789	749	23.41	36.84	0.27	0.42
9	A'	693	658	40.09	10.96	0.23	0.37
10	A'	258	244	0.79	3.55	0.30	0.46
11	A'	197	187	6.07	0.10	0.32	0.49
12	A"	3223	3060	0.32	3.34	0.75	0.86
13	A"	3198	3036	0.21	76.61	0.75	0.86
14	A"	1314	1247	0.02	3.22	0.75	0.86
15	A"	1153	1094	2.45	0.04	0.75	0.86
16	A"	992	942	0.27	3.18	0.75	0.86
17	A"	773	734	2.87	0.02	0.75	0.86
18	A"	123	116	5.09	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.640	0.000
C2	1.215	-0.242	0.000
Br3	-1.576	-0.469	0.000
Cl4	2.674	0.780	0.000
H5	-0.039	1.258	0.885
H6	-0.039	1.258	-0.885
H7	1.248	-0.865	0.883
H8	1.248	-0.865	-0.883

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5012	1.9273	2.6780	1.0805	1.0805	2.1451	2.1451
C2	1.5012		2.8001	1.7820	2.1466	2.1466	1.0810	1.0810
Br3	1.9273	2.8001		4.4303	2.4759	2.4759	2.9857	2.9857
Cl4	2.6780	1.7820	4.4303		2.8942	2.8942	2.3491	2.3491
H5	1.0805	2.1466	2.4759	2.8942		1.7702	2.4828	3.0483
H6	1.0805	2.1466	2.4759	2.8942	1.7702		3.0483	2.4828
H7	2.1451	1.0810	2.9857	2.3491	2.4828	3.0483		1.7670
H8	2.1451	1.0810	2.9857	2.3491	3.0483	2.4828	1.7670

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

using model chemistry: MP2=FULL/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	109.004	C1	C2	H7	111.303
C1	C2	H8	111.303	C2	C1	Br3	108.878
C2	C1	Cl4	38.989	C2	C1	H6	111.460
Br3	C1	H5	107.434	Br3	C1	H6	107.434
Cl4	C2	H7	107.737	Cl4	C2	H8	107.737
H5	C1	H6	110.001	H7	C2	H8	109.623

	hartrees
Energy at 0K	-3110.950461
Energy at 298.15K
HF Energy	-3110.075151
Nuclear repulsion energy	309.141512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3200	3038	1.04	30.15	0.75	0.86
2	A	3183	3022	0.80	79.33	0.74	0.85
3	A	3142	2983	11.98	164.93	0.03	0.06
4	A	3131	2973	7.58	88.07	0.20	0.34
5	A	1496	1420	4.83	6.12	0.75	0.86
6	A	1482	1407	7.62	7.23	0.73	0.84
7	A	1350	1282	17.15	1.12	0.75	0.86
8	A	1315	1249	38.78	1.96	0.50	0.67
9	A	1234	1172	2.06	7.33	0.70	0.82
10	A	1168	1109	1.48	3.12	0.72	0.84
11	A	1074	1020	1.64	1.80	0.75	0.86
12	A	960	911	6.94	3.88	0.36	0.53
13	A	889	844	17.37	1.67	0.73	0.85
14	A	714	678	13.28	7.82	0.34	0.51
15	A	619	588	7.41	13.74	0.15	0.26
16	A	394	374	5.43	1.73	0.73	0.84
17	A	251	238	0.97	1.12	0.51	0.68
18	A	108	103	0.43	1.26	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	1.102	-0.382
C2	1.267	0.900	0.401
Br3	-1.326	-0.225	0.036
Cl4	2.119	-0.577	-0.087
H5	-0.433	2.063	-0.136
H6	0.186	1.044	-1.446
H7	1.940	1.729	0.218
H8	1.063	0.826	1.461

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5012	1.9224	2.7190	1.0829	1.0813	2.1240	2.1443
C2	1.5012		2.8490	1.7743	2.1276	2.1440	1.0839	1.0818
Br3	1.9224	2.8490		3.4652	2.4615	2.4680	3.8099	2.9726
Cl4	2.7190	1.7743	3.4652		3.6724	2.8656	2.3337	2.3406
H5	1.0829	2.1276	2.4615	3.6724		1.7716	2.4220	2.5130
H6	1.0813	2.1440	2.4680	2.8656	1.7716		2.5126	3.0435
H7	2.1240	1.0839	3.8099	2.3337	2.4220	2.5126		1.7693
H8	2.1443	1.0818	2.9726	2.3406	2.5130	3.0435	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.950	C1	C2	H7	109.441
C1	C2	H8	111.190	C2	C1	Br3	112.059
C2	C1	Cl4	37.247	C2	C1	H6	111.200
Br3	C1	H5	106.620	Br3	C1	H6	107.152
Cl4	C2	H7	106.984	Cl4	C2	H8	107.592
H5	C1	H6	109.884	H7	C2	H8	109.567

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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