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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	-3110.979175
Energy at 298.15K
HF Energy	-3109.958538
Nuclear repulsion energy	289.746372

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'	3154	2987	11.29	7.66	0.08	0.16
2	A'	3146	2979	1.21	143.67	0.09	0.16
3	A'	1522	1441	0.53	15.34	0.71	0.83
4	A'	1521	1441	7.74	0.78	0.71	0.83
5	A'	1385	1312	2.81	10.83	0.66	0.79
6	A'	1286	1218	43.46	2.24	0.56	0.71
7	A'	1103	1044	1.09	8.64	0.74	0.85
8	A'	796	754	24.51	41.16	0.29	0.45
9	A'	686	650	42.72	12.14	0.25	0.40
10	A'	259	245	0.72	3.93	0.38	0.55
11	A'	203	192	6.96	0.13	0.30	0.46
12	A"	3235	3064	2.11	1.92	0.75	0.86
13	A"	3214	3044	0.34	93.67	0.75	0.86
14	A"	1339	1268	0.22	6.34	0.75	0.86
15	A"	1188	1125	5.15	0.05	0.75	0.86
16	A"	1023	969	0.23	6.27	0.75	0.86
17	A"	789	748	4.84	0.03	0.75	0.86
18	A"	125	118	5.49	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.233	-0.234	0.000
Br3	-1.585	-0.486	0.000
Cl4	2.684	0.809	0.000
H5	-0.046	1.264	0.890
H6	-0.046	1.264	-0.890
H7	1.274	-0.860	0.890
H8	1.274	-0.860	-0.890

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5110	1.9439	2.6894	1.0883	1.0883	2.1588	2.1588
C2	1.5110		2.8296	1.7872	2.1611	2.1611	1.0885	1.0885
Br3	1.9439	2.8296		4.4614	2.4945	2.4945	3.0173	3.0173
Cl4	2.6894	1.7872	4.4614		2.9069	2.9069	2.3594	2.3594
H5	1.0883	2.1611	2.4945	2.9069		1.7806	2.4995	3.0686
H6	1.0883	2.1611	2.4945	2.9069	1.7806		3.0686	2.4995
H7	2.1588	1.0885	3.0173	2.3594	2.4995	3.0686		1.7797
H8	2.1588	1.0885	3.0173	2.3594	3.0686	2.4995	1.7797

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

using model chemistry: MP2=FULL/6-311G*

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	108.973	C1	C2	H7	111.253
C1	C2	H8	111.253	C2	C1	Br3	109.330
C2	C1	Cl4	38.933	C2	C1	H6	111.454
Br3	C1	H5	107.320	Br3	C1	H6	107.320
Cl4	C2	H7	107.781	Cl4	C2	H8	107.781
H5	C1	H6	109.787	H7	C2	H8	109.672

	hartrees
Energy at 0K	-3110.976292
Energy at 298.15K
HF Energy	-3109.954909
Nuclear repulsion energy	306.108985

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	3211	3041	2.28	35.15	0.75	0.86
2	A	3196	3027	1.38	91.13	0.75	0.86
3	A	3134	2968	14.55	152.65	0.04	0.08
4	A	3123	2958	9.46	82.65	0.25	0.40
5	A	1507	1428	2.02	6.04	0.68	0.81
6	A	1501	1422	12.63	12.64	0.73	0.85
7	A	1394	1320	24.64	2.96	0.72	0.84
8	A	1353	1281	39.35	1.46	0.64	0.78
9	A	1260	1193	4.15	13.40	0.74	0.85
10	A	1193	1130	3.50	5.58	0.74	0.85
11	A	1084	1027	0.97	2.75	0.75	0.85
12	A	975	923	9.47	6.39	0.43	0.60
13	A	908	860	22.45	2.15	0.74	0.85
14	A	720	682	15.38	9.21	0.42	0.59
15	A	609	577	8.89	14.00	0.20	0.34
16	A	401	380	5.83	2.28	0.71	0.83
17	A	255	242	1.05	1.32	0.57	0.72
18	A	109	103	0.47	1.74	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.099	-0.384
C2	1.281	0.896	0.404
Br3	-1.347	-0.224	0.036
Cl4	2.153	-0.576	-0.087
H5	-0.421	2.071	-0.138
H6	0.192	1.039	-1.455
H7	1.948	1.741	0.219
H8	1.077	0.822	1.471

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5107	1.9390	2.7375	1.0908	1.0889	2.1304	2.1583
C2	1.5107		2.8799	1.7796	2.1383	2.1591	1.0917	1.0891
Br3	1.9390	2.8799		3.5191	2.4809	2.4874	3.8399	3.0042
Cl4	2.7375	1.7796	3.5191		3.6926	2.8857	2.3461	2.3533
H5	1.0908	2.1383	2.4809	3.6926		1.7816	2.4181	2.5286
H6	1.0889	2.1591	2.4874	2.8857	1.7816		2.5255	3.0645
H7	2.1304	1.0917	3.8399	2.3461	2.4181	2.5255		1.7800
H8	2.1583	1.0891	3.0042	2.3533	2.5286	3.0645	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.352	C1	C2	H7	108.830
C1	C2	H8	111.200	C2	C1	Br3	112.609
C2	C1	Cl4	36.959	C2	C1	H6	111.277
Br3	C1	H5	106.553	Br3	C1	H6	107.099
Cl4	C2	H7	107.143	Cl4	C2	H8	107.795
H5	C1	H6	109.647	H7	C2	H8	109.410

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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