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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	-3108.045379
Energy at 298.15K
HF Energy	-3107.463232
Nuclear repulsion energy	289.711909

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'	3193	2999	8.65	12.68	0.07	0.13
2	A'	3184	2991	1.51	129.41	0.07	0.14
3	A'	1535	1441	0.91	10.35	0.66	0.80
4	A'	1532	1439	5.58	1.75	0.68	0.81
5	A'	1389	1305	2.30	15.61	0.40	0.57
6	A'	1286	1208	52.23	2.83	0.28	0.43
7	A'	1110	1043	1.09	7.16	0.75	0.86
8	A'	798	750	22.51	44.90	0.26	0.42
9	A'	685	644	45.05	13.79	0.22	0.37
10	A'	260	244	0.56	4.78	0.28	0.43
11	A'	196	184	7.10	0.13	0.20	0.34
12	A"	3278	3079	0.48	3.62	0.75	0.86
13	A"	3256	3058	0.38	82.95	0.75	0.86
14	A"	1332	1251	0.10	8.73	0.75	0.86
15	A"	1170	1099	3.00	0.28	0.75	0.86
16	A"	1026	964	0.32	4.44	0.75	0.86
17	A"	794	746	2.29	0.03	0.75	0.86
18	A"	145	136	5.70	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.632	0.000
C2	1.242	-0.225	0.000
Br3	-1.582	-0.501	0.000
Cl4	2.674	0.841	0.000
H5	-0.058	1.252	0.888
H6	-0.058	1.252	-0.888
H7	1.288	-0.849	0.887
H8	1.288	-0.849	-0.887

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5085	1.9463	2.6825	1.0850	1.0850	2.1539	2.1539
C2	1.5085		2.8374	1.7855	2.1585	2.1585	1.0854	1.0854
Br3	1.9463	2.8374		4.4632	2.4878	2.4878	3.0244	3.0244
Cl4	2.6825	1.7855	4.4632		2.9021	2.9021	2.3586	2.3586
H5	1.0850	2.1585	2.4878	2.9021		1.7767	2.4955	3.0623
H6	1.0850	2.1585	2.4878	2.9021	1.7767		3.0623	2.4955
H7	2.1539	1.0854	3.0244	2.3586	2.4955	3.0623		1.7732
H8	2.1539	1.0854	3.0244	2.3586	3.0623	2.4955	1.7732

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

using model chemistry: MP2=FULL/6-31+G**

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	108.755	C1	C2	H7	111.227
C1	C2	H8	111.227	C2	C1	Br3	109.781
C2	C1	Cl4	39.071	C2	C1	H6	111.620
Br3	C1	H5	106.840	Br3	C1	H6	106.840
Cl4	C2	H7	107.988	Cl4	C2	H8	107.988
H5	C1	H6	109.915	H7	C2	H8	109.540

	hartrees
Energy at 0K	-3108.041806
Energy at 298.15K
HF Energy	-3107.458983
Nuclear repulsion energy	304.879190

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	3255	3057	0.64	34.94	0.75	0.86
2	A	3239	3042	1.04	77.80	0.75	0.86
3	A	3173	2980	11.94	140.18	0.04	0.08
4	A	3160	2967	9.40	89.77	0.20	0.33
5	A	1518	1426	0.24	4.49	0.73	0.85
6	A	1513	1421	12.31	12.82	0.73	0.85
7	A	1395	1311	28.65	2.79	0.75	0.86
8	A	1351	1269	52.75	2.58	0.27	0.43
9	A	1259	1183	2.27	11.21	0.70	0.82
10	A	1186	1114	2.40	3.09	0.72	0.83
11	A	1093	1027	0.87	2.84	0.75	0.85
12	A	974	915	7.58	6.26	0.21	0.35
13	A	915	859	17.65	1.54	0.74	0.85
14	A	722	678	16.18	9.14	0.37	0.54
15	A	601	564	10.34	16.49	0.17	0.28
16	A	403	379	5.72	1.90	0.70	0.82
17	A	255	240	1.07	1.55	0.21	0.35
18	A	94	88	0.63	0.99	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	1.079	-0.394
C2	1.278	0.881	0.413
Br3	-1.363	-0.221	0.036
Cl4	2.184	-0.565	-0.087
H5	-0.407	2.053	-0.164
H6	0.210	1.002	-1.459
H7	1.930	1.738	0.253
H8	1.055	0.793	1.472

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5084	1.9450	2.7358	1.0873	1.0856	2.1221	2.1535
C2	1.5084		2.8859	1.7782	2.1322	2.1589	1.0886	1.0859
Br3	1.9450	2.8859		3.5650	2.4746	2.4909	3.8371	2.9897
Cl4	2.7358	1.7782	3.5650		3.6841	2.8696	2.3422	2.3557
H5	1.0873	2.1322	2.4746	3.6841		1.7784	2.3945	2.5308
H6	1.0856	2.1589	2.4909	2.8696	1.7784		2.5359	3.0582
H7	2.1221	1.0886	3.8371	2.3422	2.3945	2.5359		1.7731
H8	2.1535	1.0859	2.9897	2.3557	2.5308	3.0582	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.438	C1	C2	H7	108.523
C1	C2	H8	111.174	C2	C1	Br3	112.767
C2	C1	Cl4	36.925	C2	C1	H6	111.625
Br3	C1	H5	105.901	Br3	C1	H6	107.117
Cl4	C2	H7	107.107	Cl4	C2	H8	108.226
H5	C1	H6	109.858	H7	C2	H8	109.257

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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