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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	-3110.512094
Energy at 298.15K
HF Energy	-3109.961211
Nuclear repulsion energy	288.456420

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'	3148	2998	9.72	27.41	0.07	0.14
2	A'	3140	2991	2.67	142.49	0.07	0.14
3	A'	1489	1419	1.03	11.69	0.75	0.86
4	A'	1482	1411	4.49	3.66	0.75	0.86
5	A'	1328	1265	1.20	11.89	0.66	0.80
6	A'	1231	1172	41.26	1.39	0.52	0.68
7	A'	1097	1045	1.23	7.55	0.75	0.85
8	A'	788	750	22.91	32.60	0.29	0.45
9	A'	683	650	40.78	9.83	0.27	0.42
10	A'	257	245	0.73	4.36	0.35	0.52
11	A'	199	190	6.24	0.14	0.38	0.56
12	A"	3233	3079	1.95	4.90	0.75	0.86
13	A"	3211	3058	0.53	98.05	0.75	0.86
14	A"	1296	1235	0.02	6.52	0.75	0.86
15	A"	1137	1083	2.69	0.10	0.75	0.86
16	A"	987	941	0.33	7.45	0.75	0.86
17	A"	771	735	2.97	0.03	0.75	0.86
18	A"	120	114	4.96	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.237	-0.240	0.000
Br3	-1.594	-0.480	0.000
Cl4	2.700	0.801	0.000
H5	-0.044	1.272	0.899
H6	-0.044	1.272	-0.899
H7	1.274	-0.874	0.897
H8	1.274	-0.874	-0.897

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5183	1.9487	2.7046	1.0993	1.0993	2.1734	2.1734
C2	1.5183		2.8409	1.7951	2.1758	2.1758	1.0996	1.0996
Br3	1.9487	2.8409		4.4807	2.5063	2.5063	3.0305	3.0305
Cl4	2.7046	1.7951	4.4807		2.9256	2.9256	2.3756	2.3756
H5	1.0993	2.1758	2.5063	2.9256		1.7976	2.5189	3.0936
H6	1.0993	2.1758	2.5063	2.9256	1.7976		3.0936	2.5189
H7	2.1734	1.0996	3.0305	2.3756	2.5189	3.0936		1.7944
H8	2.1734	1.0996	3.0305	2.3756	3.0936	2.5189	1.7944

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

using model chemistry: MP2/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	109.143	C1	C2	H7	111.236
C1	C2	H8	111.236	C2	C1	Br3	109.425
C2	C1	Cl4	38.831	C2	C1	H6	111.449
Br3	C1	H5	107.326	Br3	C1	H6	107.326
Cl4	C2	H7	107.875	Cl4	C2	H8	107.875
H5	C1	H6	109.693	H7	C2	H8	109.357

	hartrees
Energy at 0K	-3110.509440
Energy at 298.15K
HF Energy	-3109.957823
Nuclear repulsion energy	305.062814

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	3209	3057	2.05	40.53	0.75	0.86
2	A	3194	3042	1.58	94.45	0.75	0.86
3	A	3129	2980	15.39	168.19	0.03	0.06
4	A	3117	2968	8.53	80.65	0.26	0.41
5	A	1471	1401	2.17	6.69	0.75	0.86
6	A	1460	1391	7.52	11.64	0.75	0.86
7	A	1342	1278	21.81	2.04	0.72	0.84
8	A	1303	1241	44.45	1.29	0.61	0.76
9	A	1224	1166	2.58	12.76	0.73	0.85
10	A	1153	1099	1.74	5.47	0.74	0.85
11	A	1070	1019	1.56	3.26	0.75	0.86
12	A	954	909	7.47	5.69	0.47	0.64
13	A	885	843	17.19	1.70	0.73	0.85
14	A	712	678	14.53	8.67	0.39	0.56
15	A	608	579	8.72	13.46	0.19	0.32
16	A	395	376	5.64	2.61	0.73	0.85
17	A	250	238	0.91	1.33	0.50	0.67
18	A	105	100	0.48	1.67	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	1.106	-0.383
C2	1.286	0.903	0.402
Br3	-1.348	-0.226	0.036
Cl4	2.156	-0.581	-0.087
H5	-0.433	2.086	-0.131
H6	0.185	1.051	-1.467
H7	1.960	1.754	0.212
H8	1.085	0.834	1.482

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5180	1.9431	2.7509	1.1016	1.1001	2.1461	2.1730
C2	1.5180		2.8890	1.7877	2.1538	2.1742	1.1025	1.1003
Br3	1.9431	2.8890		3.5242	2.4916	2.4982	3.8597	3.0217
Cl4	2.7509	1.7877	3.5242		3.7167	2.9071	2.3616	2.3684
H5	1.1016	2.1538	2.4916	3.7167		1.7991	2.4406	2.5437
H6	1.1001	2.1742	2.4982	2.9071	1.7991		2.5427	3.0903
H7	2.1461	1.1025	3.8597	2.3616	2.4406	2.5427		1.7958
H8	2.1730	1.1003	3.0217	2.3684	2.5437	3.0903	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.390	C1	C2	H7	108.934
C1	C2	H8	111.177	C2	C1	Br3	112.593
C2	C1	Cl4	36.932	C2	C1	H6	111.291
Br3	C1	H5	106.543	Br3	C1	H6	107.073
Cl4	C2	H7	107.206	Cl4	C2	H8	107.801
H5	C1	H6	109.603	H7	C2	H8	109.216

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

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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