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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	-3107.519702
Energy at 298.15K
HF Energy	-3107.257419
Nuclear repulsion energy	281.058134

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'	3166	3030	9.29	3.10	0.08	0.16
2	A'	3159	3022	0.21	148.36	0.10	0.18
3	A'	1558	1491	3.67	13.81	0.75	0.86
4	A'	1553	1486	6.57	9.47	0.75	0.86
5	A'	1376	1317	2.03	34.44	0.48	0.65
6	A'	1291	1235	42.79	2.13	0.43	0.60
7	A'	1098	1051	1.40	25.47	0.67	0.80
8	A'	702	671	15.68	79.33	0.32	0.48
9	A'	619	592	53.91	4.33	0.36	0.53
10	A'	239	229	0.97	9.23	0.38	0.55
11	A'	191	183	8.32	0.29	0.55	0.71
12	A"	3253	3113	4.18	1.14	0.75	0.86
13	A"	3233	3093	0.13	96.93	0.75	0.86
14	A"	1352	1293	0.01	12.05	0.75	0.86
15	A"	1160	1110	1.98	0.21	0.75	0.86
16	A"	992	949	0.12	18.10	0.75	0.86
17	A"	790	756	4.68	0.16	0.75	0.86
18	A"	111	106	7.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	0.000
C2	1.223	-0.227	0.000
Br3	-1.632	-0.514	0.000
Cl4	2.784	0.850	0.000
H5	-0.068	1.286	0.899
H6	-0.068	1.286	-0.899
H7	1.286	-0.845	0.897
H8	1.286	-0.845	-0.897

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5176	2.0171	2.7901	1.0909	1.0909	2.1815	2.1815
C2	1.5176		2.8685	1.8975	2.1830	2.1830	1.0911	1.0911
Br3	2.0171	2.8685		4.6219	2.5482	2.5482	3.0704	3.0704
Cl4	2.7901	1.8975	4.6219		3.0226	3.0226	2.4337	2.4337
H5	1.0909	2.1830	2.5482	3.0226		1.7973	2.5251	3.0987
H6	1.0909	2.1830	2.5482	3.0226	1.7973		3.0987	2.5251
H7	2.1815	1.0911	3.0704	2.4337	2.5251	3.0987		1.7949
H8	2.1815	1.0911	3.0704	2.4337	3.0987	2.5251	1.7949

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

using model chemistry: MP2/6-31G

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	109.062	C1	C2	H7	112.465
C1	C2	H8	112.465	C2	C1	Br3	107.653
C2	C1	Cl4	40.001	C2	C1	H6	112.603
Br3	C1	H5	106.292	Br3	C1	H6	106.292
Cl4	C2	H7	105.865	Cl4	C2	H8	105.865
H5	C1	H6	110.933	H7	C2	H8	110.673

	hartrees
Energy at 0K	-3107.516130
Energy at 298.15K
HF Energy	-3107.253105
Nuclear repulsion energy	297.664239

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	3226	3086	3.45	29.05	0.74	0.85
2	A	3214	3075	0.44	102.85	0.75	0.86
3	A	3141	3005	15.96	183.61	0.02	0.03
4	A	3134	2999	2.98	53.35	0.75	0.85
5	A	1542	1476	4.71	14.26	0.73	0.84
6	A	1533	1467	7.66	17.15	0.75	0.85
7	A	1387	1327	25.08	5.06	0.67	0.80
8	A	1360	1302	43.39	2.54	0.64	0.78
9	A	1241	1187	1.74	27.16	0.75	0.86
10	A	1177	1126	1.50	10.48	0.74	0.85
11	A	1082	1035	2.08	4.71	0.72	0.84
12	A	965	923	7.20	13.07	0.54	0.70
13	A	888	849	18.90	2.93	0.66	0.79
14	A	630	603	19.92	19.76	0.50	0.66
15	A	555	531	9.41	19.33	0.21	0.34
16	A	380	364	7.93	4.82	0.75	0.86
17	A	240	230	1.27	1.75	0.45	0.62
18	A	94	90	0.78	2.75	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.149	-0.399
C2	1.275	0.959	0.416
Br3	-1.377	-0.238	0.036
Cl4	2.218	-0.597	-0.086
H5	-0.453	2.110	-0.154
H6	0.189	1.074	-1.473
H7	1.972	1.783	0.239
H8	1.071	0.853	1.483

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5178	2.0078	2.8331	1.0943	1.0916	2.1592	2.1813
C2	1.5178		2.9337	1.8870	2.1533	2.1817	1.0940	1.0918
Br3	2.0078	2.9337		3.6143	2.5303	2.5395	3.9162	3.0451
Cl4	2.8331	1.8870	3.6143		3.8035	2.9715	2.4150	2.4251
H5	1.0943	2.1533	2.5303	3.8035		1.7964	2.4778	2.5655
H6	1.0916	2.1817	2.5395	2.9715	1.7964		2.5711	3.0927
H7	2.1592	1.0940	3.9162	2.4150	2.4778	2.5711		1.7961
H8	2.1813	1.0918	3.0451	2.4251	2.5655	3.0927	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.173	C1	C2	H7	110.473
C1	C2	H8	112.384	C2	C1	Br3	111.881
C2	C1	Cl4	38.083	C2	C1	H6	112.434
Br3	C1	H5	105.494	Br3	C1	H6	106.241
Cl4	C2	H7	105.089	Cl4	C2	H8	105.892
H5	C1	H6	110.530	H7	C2	H8	110.507

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

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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