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	hartrees
Energy at 0K	-494.899117
Energy at 298.15K
HF Energy	-494.187820
Nuclear repulsion energy	128.333530

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.015	0.000
C2	0.600	-1.064	0.000
Br3	0.000	0.789	0.000
H4	1.216	-1.173	0.884
H5	1.216	-1.173	-0.884
H6	-0.210	-3.043	0.000
H7	-1.191	-1.867	0.881
H8	-1.191	-1.867	-0.881

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5106	2.8617	2.1663	2.1663	1.0901	1.0866	1.0866
C2	1.5106		1.9477	1.0828	1.0828	2.1381	2.1521	2.1521
Br3	2.8617	1.9477		2.4714	2.4714	3.8372	3.0411	3.0411
H4	2.1663	1.0828	2.4714		1.7679	2.5123	2.5055	3.0650
H5	2.1663	1.0828	2.4714	1.7679		2.5123	3.0650	2.5055
H6	1.0901	2.1381	3.8372	2.5123	2.5123		1.7671	1.7671
H7	1.0866	2.1521	3.0411	2.5055	3.0650	1.7671		1.7629
H8	1.0866	2.1521	3.0411	3.0650	2.5055	1.7671	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.054	C1	C2	H4	112.254
C1	C2	H5	112.254	C2	C1	H6	109.533
C2	C1	H7	110.862	C2	C1	H8	110.862
Br3	C2	H4	105.712	Br3	C2	H5	105.712
H4	C2	H5	109.452	H6	C1	H7	108.547
H6	C1	H8	108.547	H7	C1	H8	108.426

All results from a given calculation for C₂H₅Br (Ethyl bromide)

using model chemistry: QCISD(T)=FULL/cc-pVTZ-PP

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 C2H5Br (Ethyl bromide)

using model chemistry: QCISD(T)=FULL/cc-pVTZ-PP

States and conformations

All results from a given calculation for C₂H₅Br (Ethyl bromide)