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	hartrees
Energy at 0K	-3108.105138
Energy at 298.15K
HF Energy	-3107.463152
Nuclear repulsion energy	288.090802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	193	193
2	A'	254	254
3	A'	661	661
4	A'	772	772
5	A'	1096	1096
6	A'	1273	1273
7	A'	1379	1379
8	A'	1525	1525
9	A'	1528	1528
10	A'	3155	3155
11	A'	3165	3165
12	A"	140	140
13	A"	785	785
14	A"	1014	1014
15	A"	1155	1155
16	A"	1320	1320
17	A"	3220	3220
18	A"	3245	3245

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.636	0.000
C2	1.248	-0.220	0.000
Br3	-1.589	-0.513	0.000
Cl4	2.686	0.860	0.000
H5	-0.063	1.255	0.890
H6	-0.063	1.255	-0.890
H7	1.300	-0.844	0.888
H8	1.300	-0.844	-0.888

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5135	1.9608	2.6949	1.0864	1.0864	2.1609	2.1609
C2	1.5135		2.8527	1.7974	2.1652	2.1652	1.0871	1.0871
Br3	1.9608	2.8527		4.4897	2.4995	2.4995	3.0407	3.0407
Cl4	2.6949	1.7974	4.4897		2.9161	2.9161	2.3691	2.3691
H5	1.0864	2.1652	2.4995	2.9161		1.7808	2.5030	3.0706
H6	1.0864	2.1652	2.4995	2.9161	1.7808		3.0706	2.5030
H7	2.1609	1.0871	3.0407	2.3691	2.5030	3.0706		1.7767
H8	2.1609	1.0871	3.0407	2.3691	3.0706	2.5030	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.660	C1	C2	H7	111.335
C1	C2	H8	111.335	C2	C1	Br3	109.714
C2	C1	Cl4	39.192	C2	C1	H6	111.722
Br3	C1	H5	106.671	Br3	C1	H6	106.671
Cl4	C2	H7	107.885	Cl4	C2	H8	107.885
H5	C1	H6	110.090	H7	C2	H8	109.611

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

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

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