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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	-3108.021990
Energy at 298.15K
HF Energy	-3107.445342
Nuclear repulsion energy	289.681810

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'	3203	2993	8.32	22.15	0.08	0.15
2	A'	3192	2983	2.55	113.16	0.09	0.16
3	A'	1548	1446	2.10	11.92	0.75	0.86
4	A'	1543	1441	4.03	5.82	0.75	0.86
5	A'	1384	1294	3.27	10.75	0.56	0.72
6	A'	1277	1193	45.17	2.35	0.45	0.62
7	A'	1110	1037	1.39	7.78	0.75	0.86
8	A'	803	750	25.06	35.95	0.30	0.46
9	A'	679	635	40.86	11.56	0.26	0.41
10	A'	259	242	0.79	4.38	0.33	0.49
11	A'	200	187	6.93	0.16	0.28	0.44
12	A"	3289	3073	1.55	9.48	0.75	0.86
13	A"	3265	3051	0.76	79.07	0.75	0.86
14	A"	1341	1253	0.08	9.61	0.75	0.86
15	A"	1178	1101	2.53	0.34	0.75	0.86
16	A"	1015	948	0.18	7.86	0.75	0.86
17	A"	785	734	2.75	0.04	0.75	0.86
18	A"	121	113	5.61	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.653	0.000
C2	1.228	-0.224	0.000
Br3	-1.585	-0.486	0.000
Cl4	2.689	0.799	0.000
H5	-0.055	1.271	0.889
H6	-0.055	1.271	-0.889
H7	1.256	-0.851	0.885
H8	1.256	-0.851	-0.885

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5090	1.9520	2.6933	1.0842	1.0842	2.1500	2.1500
C2	1.5090		2.8259	1.7836	2.1613	2.1613	1.0850	1.0850
Br3	1.9520	2.8259		4.4637	2.4937	2.4937	2.9984	2.9984
Cl4	2.6933	1.7836	4.4637		2.9231	2.9231	2.3582	2.3582
H5	1.0842	2.1613	2.4937	2.9231		1.7784	2.4943	3.0608
H6	1.0842	2.1613	2.4937	2.9231	1.7784		3.0608	2.4943
H7	2.1500	1.0850	2.9984	2.3582	2.4943	3.0608		1.7697
H8	2.1500	1.0850	2.9984	2.3582	3.0608	2.4943	1.7697

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

using model chemistry: MP2=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	109.484	C1	C2	H7	110.897
C1	C2	H8	110.897	C2	C1	Br3	108.798
C2	C1	Cl4	38.631	C2	C1	H6	111.863
Br3	C1	H5	106.934	Br3	C1	H6	106.934
Cl4	C2	H7	108.100	Cl4	C2	H8	108.100
H5	C1	H6	110.192	H7	C2	H8	109.277

	hartrees
Energy at 0K	-3108.019486
Energy at 298.15K
HF Energy	-3107.441970
Nuclear repulsion energy	307.003466

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	3268	3054	1.44	41.62	0.75	0.86
2	A	3247	3034	1.90	75.68	0.75	0.86
3	A	3185	2976	10.14	117.25	0.06	0.11
4	A	3169	2961	10.26	92.70	0.19	0.32
5	A	1530	1430	1.97	8.11	0.71	0.83
6	A	1521	1422	7.77	14.79	0.75	0.86
7	A	1397	1305	26.18	3.20	0.74	0.85
8	A	1347	1258	44.37	1.49	0.56	0.72
9	A	1259	1176	3.87	15.68	0.74	0.85
10	A	1191	1113	1.79	5.71	0.73	0.84
11	A	1085	1014	1.26	3.89	0.75	0.86
12	A	977	913	7.15	5.72	0.45	0.62
13	A	904	845	16.41	1.63	0.71	0.83
14	A	725	678	13.58	8.86	0.39	0.56
15	A	603	564	9.67	14.39	0.21	0.35
16	A	400	373	6.44	2.28	0.71	0.83
17	A	250	233	1.03	0.93	0.35	0.52
18	A	110	102	0.50	1.19	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.119	-0.380
C2	1.284	0.900	0.400
Br3	-1.336	-0.226	0.036
Cl4	2.129	-0.584	-0.088
H5	-0.424	2.078	-0.116
H6	0.181	1.071	-1.450
H7	1.959	1.734	0.218
H8	1.075	0.832	1.463

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5090	1.9470	2.7337	1.0864	1.0848	2.1289	2.1476
C2	1.5090		2.8738	1.7760	2.1383	2.1604	1.0881	1.0856
Br3	1.9470	2.8738		3.4852	2.4822	2.4874	3.8371	2.9945
Cl4	2.7337	1.7760	3.4852		3.6891	2.8964	2.3441	2.3496
H5	1.0864	2.1383	2.4822	3.6891		1.7785	2.4309	2.5088
H6	1.0848	2.1604	2.4874	2.8964	1.7785		2.5267	3.0566
H7	2.1289	1.0881	3.8371	2.3441	2.4309	2.5267		1.7727
H8	2.1476	1.0856	2.9945	2.3496	2.5088	3.0566	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.394	C1	C2	H7	109.040
C1	C2	H8	110.675	C2	C1	Br3	111.892
C2	C1	Cl4	36.918	C2	C1	H6	111.758
Br3	C1	H5	106.346	Br3	C1	H6	106.782
Cl4	C2	H7	107.416	Cl4	C2	H8	107.944
H5	C1	H6	110.000	H7	C2	H8	109.281

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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