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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	-3112.318993
Energy at 298.15K
HF Energy	-3112.117442
Nuclear repulsion energy	286.922829

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'	3136	3017	7.35	23.35	0.04	0.07
2	A'	3126	3007	1.68	146.12	0.03	0.06
3	A'	1477	1421	0.78	5.80	0.72	0.84
4	A'	1470	1414	6.17	0.76	0.72	0.84
5	A'	1305	1255	1.13	22.80	0.34	0.51
6	A'	1216	1169	41.49	2.82	0.27	0.42
7	A'	1082	1041	1.08	5.70	0.71	0.83
8	A'	732	704	27.47	59.53	0.25	0.39
9	A'	639	614	62.17	14.41	0.22	0.37
10	A'	248	239	0.80	5.72	0.22	0.37
11	A'	195	188	6.97	0.26	0.21	0.34
12	A"	3218	3095	0.36	4.64	0.75	0.86
13	A"	3195	3073	0.21	72.45	0.75	0.86
14	A"	1284	1235	0.02	2.35	0.75	0.86
15	A"	1118	1076	1.62	0.03	0.75	0.86
16	A"	973	936	0.16	1.11	0.75	0.86
17	A"	765	736	2.45	0.00	0.75	0.86
18	A"	110	106	5.65	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	1.235	-0.225	0.000
Br3	-1.596	-0.506	0.000
Cl4	2.706	0.842	0.000
H5	-0.064	1.268	0.898
H6	-0.064	1.268	-0.898
H7	1.293	-0.848	0.897
H8	1.293	-0.848	-0.897

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5135	1.9702	2.7124	1.0926	1.0926	2.1721	2.1721
C2	1.5135		2.8451	1.8171	2.1737	2.1737	1.0932	1.0932
Br3	1.9702	2.8451		4.5079	2.5102	2.5102	3.0447	3.0447
Cl4	2.7124	1.8171	4.5079		2.9425	2.9425	2.3779	2.3779
H5	1.0926	2.1737	2.5102	2.9425		1.7965	2.5137	3.0889
H6	1.0926	2.1737	2.5102	2.9425	1.7965		3.0889	2.5137
H7	2.1721	1.0932	3.0447	2.3779	2.5137	3.0889		1.7939
H8	2.1721	1.0932	3.0447	2.3779	3.0889	2.5137	1.7939

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

using model chemistry: B2PLYP=FULL/aug-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	108.716	C1	C2	H7	111.863
C1	C2	H8	111.863	C2	C1	Br3	108.799
C2	C1	Cl4	39.381	C2	C1	H6	112.026
Br3	C1	H5	106.539	Br3	C1	H6	106.539
Cl4	C2	H7	106.939	Cl4	C2	H8	106.939
H5	C1	H6	110.590	H7	C2	H8	110.262

	hartrees
Energy at 0K	-3112.315840
Energy at 298.15K
HF Energy	-3112.114057
Nuclear repulsion energy	302.844102

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	3192	3070	0.89	35.60	0.75	0.86
2	A	3174	3053	0.75	74.88	0.75	0.86
3	A	3113	2994	13.01	183.19	0.03	0.06
4	A	3099	2981	8.56	100.71	0.17	0.29
5	A	1457	1401	2.78	4.01	0.75	0.86
6	A	1446	1391	9.81	7.26	0.73	0.85
7	A	1321	1270	18.67	1.59	0.30	0.46
8	A	1283	1234	50.65	4.10	0.40	0.57
9	A	1207	1161	1.61	5.27	0.68	0.81
10	A	1136	1093	0.99	1.31	0.68	0.81
11	A	1053	1013	2.08	1.20	0.75	0.86
12	A	932	896	7.56	3.94	0.19	0.32
13	A	869	836	18.57	1.30	0.72	0.84
14	A	671	645	21.57	10.80	0.27	0.43
15	A	574	552	11.68	19.18	0.13	0.23
16	A	387	372	7.59	1.87	0.69	0.82
17	A	243	234	1.24	1.29	0.23	0.37
18	A	95	91	0.57	1.04	0.65	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.105	-0.390
C2	1.283	0.906	0.410
Br3	-1.364	-0.226	0.036
Cl4	2.186	-0.578	-0.087
H5	-0.426	2.078	-0.147
H6	0.195	1.030	-1.466
H7	1.958	1.751	0.231
H8	1.079	0.814	1.480

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5128	1.9628	2.7638	1.0956	1.0934	2.1406	2.1718
C2	1.5128		2.9029	1.8065	2.1454	2.1716	1.0967	1.0940
Br3	1.9628	2.9029		3.5692	2.4946	2.5034	3.8711	3.0224
Cl4	2.7638	1.8065	3.5692		3.7253	2.9070	2.3617	2.3707
H5	1.0956	2.1454	2.4946	3.7253		1.7954	2.4356	2.5510
H6	1.0934	2.1716	2.5034	2.9070	1.7954		2.5506	3.0835
H7	2.1406	1.0967	3.8711	2.3617	2.4356	2.5506		1.7927
H8	2.1718	1.0940	3.0224	2.3707	2.5510	3.0835	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.441	C1	C2	H7	109.196
C1	C2	H8	111.838	C2	C1	Br3	112.635
C2	C1	Cl4	37.167	C2	C1	H6	111.862
Br3	C1	H5	105.790	Br3	C1	H6	106.496
Cl4	C2	H7	106.291	Cl4	C2	H8	107.063
H5	C1	H6	110.216	H7	C2	H8	109.838

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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