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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	-3109.533426
Energy at 298.15K
HF Energy	-3109.439920
Nuclear repulsion energy	281.596026

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'	3176	3176	6.77	8.74	0.07	0.13
2	A'	3167	3167	0.43	154.05	0.08	0.15
3	A'	1549	1549	3.63	14.41	0.75	0.86
4	A'	1543	1543	8.30	7.40	0.75	0.86
5	A'	1350	1350	2.65	34.90	0.50	0.67
6	A'	1272	1272	43.10	3.41	0.45	0.62
7	A'	1099	1099	1.35	25.62	0.66	0.80
8	A'	681	681	20.28	88.72	0.31	0.48
9	A'	602	602	74.04	5.59	0.34	0.51
10	A'	237	237	1.04	9.88	0.38	0.55
11	A'	190	190	9.56	0.32	0.55	0.71
12	A"	3263	3263	2.61	2.45	0.75	0.86
13	A"	3241	3241	0.18	98.60	0.75	0.86
14	A"	1335	1335	0.01	11.11	0.75	0.86
15	A"	1144	1144	1.69	0.22	0.75	0.86
16	A"	980	980	0.09	17.75	0.75	0.86
17	A"	792	792	5.45	0.20	0.75	0.86
18	A"	108	108	7.69	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.676	0.000
C2	1.217	-0.217	0.000
Br3	-1.623	-0.530	0.000
Cl4	2.769	0.875	0.000
H5	-0.081	1.284	0.897
H6	-0.081	1.284	-0.897
H7	1.289	-0.829	0.895
H8	1.289	-0.829	-0.895

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5090	2.0212	2.7762	1.0867	1.0867	2.1745	2.1745
C2	1.5090		2.8568	1.8974	2.1775	2.1775	1.0872	1.0872
Br3	2.0212	2.8568		4.6108	2.5435	2.5435	3.0611	3.0611
Cl4	2.7762	1.8974	4.6108		3.0159	3.0159	2.4280	2.4280
H5	1.0867	2.1775	2.5435	3.0159		1.7935	2.5189	3.0912
H6	1.0867	2.1775	2.5435	3.0159	1.7935		3.0912	2.5189
H7	2.1745	1.0872	3.0611	2.4280	2.5189	3.0912		1.7902
H8	2.1745	1.0872	3.0611	2.4280	3.0912	2.5189	1.7902

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

using model chemistry: B2PLYP=FULL/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	108.637	C1	C2	H7	112.761
C1	C2	H8	112.761	C2	C1	Br3	107.150
C2	C1	Cl4	40.363	C2	C1	H6	113.035
Br3	C1	H5	105.895	Br3	C1	H6	105.895
Cl4	C2	H7	105.653	Cl4	C2	H8	105.653
H5	C1	H6	111.215	H7	C2	H8	110.843

	hartrees
Energy at 0K	-3109.529594
Energy at 298.15K
HF Energy	-3109.435948
Nuclear repulsion energy	298.395054

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	3233	3233	2.20	32.32	0.74	0.85
2	A	3219	3219	0.42	103.32	0.75	0.86
3	A	3147	3147	12.83	197.85	0.02	0.04
4	A	3138	3138	3.26	68.54	0.55	0.71
5	A	1531	1531	6.33	14.61	0.72	0.84
6	A	1522	1522	8.73	16.41	0.74	0.85
7	A	1369	1369	25.75	5.32	0.69	0.82
8	A	1337	1337	48.21	2.53	0.64	0.78
9	A	1231	1231	1.86	28.15	0.75	0.86
10	A	1167	1167	1.39	10.64	0.74	0.85
11	A	1076	1076	2.71	4.73	0.71	0.83
12	A	953	953	8.47	13.61	0.54	0.70
13	A	881	881	21.96	3.04	0.66	0.79
14	A	619	619	26.46	19.12	0.47	0.64
15	A	545	545	13.19	19.95	0.22	0.36
16	A	379	379	10.32	5.01	0.75	0.85
17	A	241	241	1.54	1.90	0.43	0.60
18	A	91	91	0.81	2.70	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	1.148	-0.400
C2	1.269	0.956	0.418
Br3	-1.373	-0.236	0.036
Cl4	2.210	-0.596	-0.086
H5	-0.450	2.104	-0.161
H6	0.194	1.064	-1.470
H7	1.969	1.775	0.249
H8	1.062	0.844	1.480

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5090	2.0094	2.8205	1.0904	1.0875	2.1514	2.1729
C2	1.5090		2.9241	1.8836	2.1472	2.1751	1.0906	1.0879
Br3	2.0094	2.9241		3.6039	2.5240	2.5334	3.9067	3.0301
Cl4	2.8205	1.8836	3.6039		3.7915	2.9559	2.4072	2.4176
H5	1.0904	2.1472	2.5240	3.7915		1.7913	2.4752	2.5628
H6	1.0875	2.1751	2.5334	2.9559	1.7913		2.5709	3.0827
H7	2.1514	1.0906	3.9067	2.4072	2.4752	2.5709		1.7902
H8	2.1729	1.0879	3.0301	2.4176	2.5628	3.0827	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.014	C1	C2	H7	110.673
C1	C2	H8	112.589	C2	C1	Br3	111.635
C2	C1	Cl4	38.251	C2	C1	H6	112.798
Br3	C1	H5	105.133	Br3	C1	H6	105.906
Cl4	C2	H7	104.915	Cl4	C2	H8	105.765
H5	C1	H6	110.673	H7	C2	H8	110.520

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

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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