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	hartrees
Energy at 0K	-3111.185877
Energy at 298.15K
HF Energy	-3110.026661
Nuclear repulsion energy	289.979509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	193	193
2	A'	252	252
3	A'	674	674
4	A'	766	766
5	A'	1080	1080
6	A'	1231	1231
7	A'	1320	1320
8	A'	1483	1483
9	A'	1493	1493
10	A'	3103	3103
11	A'	3113	3113
12	A"	115	115
13	A"	758	758
14	A"	980	980
15	A"	1133	1133
16	A"	1301	1301
17	A"	3163	3163
18	A"	3188	3188

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.646	0.000
C2	1.225	-0.239	0.000
Br3	-1.585	-0.477	0.000
Cl4	2.689	0.792	0.000
H5	-0.046	1.265	0.889
H6	-0.046	1.265	-0.889
H7	1.261	-0.863	0.887
H8	1.261	-0.863	-0.887

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5111	1.9430	2.6926	1.0843	1.0843	2.1569	2.1569
C2	1.5111		2.8204	1.7904	2.1604	2.1604	1.0851	1.0851
Br3	1.9430	2.8204		4.4586	2.4891	2.4891	3.0060	3.0060
Cl4	2.6926	1.7904	4.4586		2.9142	2.9142	2.3588	2.3588
H5	1.0843	2.1604	2.4891	2.9142		1.7782	2.4967	3.0641
H6	1.0843	2.1604	2.4891	2.9142	1.7782		3.0641	2.4967
H7	2.1569	1.0851	3.0060	2.3588	2.4967	3.0641		1.7745
H8	2.1569	1.0851	3.0060	2.3588	3.0641	2.4967	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.997	C1	C2	H7	111.300
C1	C2	H8	111.300	C2	C1	Br3	108.840
C2	C1	Cl4	38.954	C2	C1	H6	111.633
Br3	C1	H5	107.181	Br3	C1	H6	107.181
Cl4	C2	H7	107.697	Cl4	C2	H8	107.697
H5	C1	H6	110.160	H7	C2	H8	109.711

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

using model chemistry: MP4=FULL/Def2TZVPP

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: MP4=FULL/Def2TZVPP

States and conformations

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