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	hartrees
Energy at 0K	-2651.515329
Energy at 298.15K
HF Energy	-2651.040021
Nuclear repulsion energy	162.819701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3133	2987
2	A'	3102	2957
3	A'	3046	2904
4	A'	1489	1419
5	A'	1477	1408
6	A'	1404	1338
7	A'	1279	1219
8	A'	1087	1036
9	A'	984	938
10	A'	579	552
11	A'	288	275
12	A"	3174	3025
13	A"	3148	3000
14	A"	1476	1407
15	A"	1260	1201
16	A"	1033	985
17	A"	766	730
18	A"	272	260

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	-2.041	0.000
C2	0.604	-1.076	0.000
Br3	0.000	0.799	0.000
H4	1.233	-1.188	0.899
H5	1.233	-1.188	-0.899
H6	-0.200	-3.083	0.000
H7	-1.208	-1.895	0.896
H8	-1.208	-1.895	-0.896

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5261	2.8981	2.1945	2.1945	1.1080	1.1047	1.1047
C2	1.5261		1.9693	1.1027	1.1027	2.1617	2.1806	2.1806
Br3	2.8981	1.9693		2.5048	2.5048	3.8864	3.0849	3.0849
H4	2.1945	1.1027	2.5048		1.7971	2.5398	2.5410	3.1108
H5	2.1945	1.1027	2.5048	1.7971		2.5398	3.1108	2.5410
H6	1.1080	2.1617	3.8864	2.5398	2.5398		1.7968	1.7968
H7	1.1047	2.1806	3.0849	2.5410	3.1108	1.7968		1.7920
H8	1.1047	2.1806	3.0849	3.1108	2.5410	1.7968	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.386	C1	C2	H4	112.191
C1	C2	H5	112.191	C2	C1	H6	109.282
C2	C1	H7	110.952	C2	C1	H8	110.952
Br3	C2	H4	105.768	Br3	C2	H5	105.768
H4	C2	H5	109.145	H6	C1	H7	108.595
H6	C1	H8	108.595	H7	C1	H8	108.402

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

using model chemistry: QCISD(T)/cc-pVDZ

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)/cc-pVDZ

States and conformations

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