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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	-3112.155805
Energy at 298.15K	-3112.149722
HF Energy	-3109.655076
Nuclear repulsion energy	288.636299

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'	3318	3126	13.11	35.38	0.10	0.17
2	A'	3308	3117	4.45	110.74	0.10	0.19
3	A'	1641	1546	0.28	16.17	0.75	0.85
4	A'	1634	1539	7.96	0.55	0.75	0.86
5	A'	1472	1387	3.33	14.70	0.53	0.69
6	A'	1365	1286	72.90	2.87	0.44	0.61
7	A'	1139	1073	1.53	7.73	0.72	0.84
8	A'	807	760	38.36	51.33	0.32	0.48
9	A'	686	646	86.26	12.37	0.28	0.44
10	A'	267	252	1.07	7.06	0.32	0.48
11	A'	213	201	8.31	0.30	0.29	0.45
12	A"	3396	3199	3.06	9.83	0.75	0.86
13	A"	3371	3176	0.90	91.64	0.75	0.86
14	A"	1419	1337	0.06	10.51	0.75	0.86
15	A"	1246	1174	1.72	0.28	0.75	0.86
16	A"	1071	1009	0.26	7.61	0.75	0.86
17	A"	825	778	2.43	0.03	0.75	0.86
18	A"	119	113	7.58	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.654	0.000
C2	1.230	-0.223	0.000
Br3	-1.586	-0.490	0.000
Cl4	2.689	0.807	0.000
H5	-0.057	1.274	0.893
H6	-0.057	1.274	-0.893
H7	1.262	-0.853	0.889
H8	1.262	-0.853	-0.889

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5108	1.9552	2.6932	1.0887	1.0887	2.1568	2.1568
C2	1.5108		2.8286	1.7860	2.1671	2.1671	1.0896	1.0896
Br3	1.9552	2.8286		4.4672	2.4995	2.4995	3.0052	3.0052
Cl4	2.6932	1.7860	4.4672		2.9246	2.9246	2.3627	2.3627
H5	1.0887	2.1671	2.4995	2.9246		1.7854	2.5028	3.0720
H6	1.0887	2.1671	2.4995	2.9246	1.7854		3.0720	2.5028
H7	2.1568	1.0896	3.0052	2.3627	2.5028	3.0720		1.7774
H8	2.1568	1.0896	3.0052	2.3627	3.0720	2.5028	1.7774

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

using model chemistry: G3

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	109.274	C1	C2	H7	111.624
C1	C2	H8	111.624	C2	C1	Br3	109.483
C2	C1	Cl4	38.798	C2	C1	H6	111.871
Br3	C1	H5	106.644	Br3	C1	H6	106.644
Cl4	C2	H7	107.238	Cl4	C2	H8	107.238
H5	C1	H6	110.056	H7	C2	H8	109.649

	hartrees
Energy at 0K	-3112.153630
Energy at 298.15K	-3112.147704
HF Energy	-3109.651413
Nuclear repulsion energy	303.498450

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	3373	3178	3.12	41.18	0.75	0.86
2	A	3352	3158	2.51	84.64	0.75	0.86
3	A	3299	3108	21.02	139.70	0.06	0.11
4	A	3279	3089	11.81	85.84	0.29	0.45
5	A	1628	1533	0.81	7.42	0.75	0.85
6	A	1617	1524	8.00	15.94	0.75	0.85
7	A	1481	1396	37.71	1.85	0.75	0.86
8	A	1432	1350	71.22	1.88	0.48	0.65
9	A	1337	1260	3.53	14.74	0.74	0.85
10	A	1259	1186	1.57	5.36	0.72	0.84
11	A	1124	1059	1.55	4.62	0.69	0.82
12	A	1019	960	10.84	6.34	0.46	0.63
13	A	956	900	20.70	2.12	0.69	0.82
14	A	730	688	33.00	15.72	0.42	0.59
15	A	612	576	21.79	23.31	0.22	0.36
16	A	417	393	9.78	2.96	0.69	0.82
17	A	259	244	1.36	1.17	0.31	0.47
18	A	107	100	0.83	1.49	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.120	-0.381
C2	1.285	0.901	0.401
Br3	-1.336	-0.226	0.036
Cl4	2.129	-0.585	-0.088
H5	-0.426	2.084	-0.119
H6	0.183	1.069	-1.455
H7	1.965	1.737	0.220
H8	1.077	0.832	1.469

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5105	1.9498	2.7348	1.0910	1.0893	2.1345	2.1544
C2	1.5105		2.8765	1.7780	2.1443	2.1655	1.0929	1.0901
Br3	1.9498	2.8765		3.4866	2.4878	2.4923	3.8449	2.9997
Cl4	2.7348	1.7780	3.4866		3.6956	2.8974	2.3486	2.3541
H5	1.0910	2.1443	2.4878	3.6956		1.7855	2.4392	2.5196
H6	1.0893	2.1655	2.4923	2.8974	1.7855		2.5346	3.0674
H7	2.1345	1.0929	3.8449	2.3486	2.4392	2.5346		1.7800
H8	2.1544	1.0901	2.9997	2.3541	2.5196	3.0674	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	113.042	C1	C2	H7	108.767
C1	C2	H8	111.649	C2	C1	Br3	113.243
C2	C1	Cl4	36.588	C2	C1	H6	111.790
Br3	C1	H5	105.822	Br3	C1	H6	106.659
Cl4	C2	H7	106.553	Cl4	C2	H8	107.449
H5	C1	H6	109.706	H7	C2	H8	109.205

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

using model chemistry: G3

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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