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	hartrees
Energy at 0K	-2651.565153
Energy at 298.15K
HF Energy	-2651.046971
Nuclear repulsion energy	162.901148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3108	3015
2	A'	3091	2999
3	A'	3024	2933
4	A'	1480	1436
5	A'	1465	1421
6	A'	1394	1353
7	A'	1272	1234
8	A'	1082	1049
9	A'	974	945
10	A'	573	556
11	A'	287	279
12	A"	3162	3067
13	A"	3125	3032
14	A"	1469	1425
15	A"	1254	1216
16	A"	1030	999
17	A"	762	739
18	A"	258	250

Atom	x (Å)	y (Å)	z (Å)
C1	-0.581	-2.035	0.000
C2	0.609	-1.079	0.000
Br3	0.000	0.797	0.000
H4	1.232	-1.186	0.899
H5	1.232	-1.186	-0.899
H6	-0.215	-3.079	0.000
H7	-1.207	-1.883	0.895
H8	-1.207	-1.883	-0.895

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5265	2.8917	2.1955	2.1955	1.1061	1.1027	1.1027
C2	1.5265		1.9729	1.0997	1.0997	2.1622	2.1781	2.1781
Br3	2.8917	1.9729		2.5020	2.5020	3.8820	3.0731	3.0731
H4	2.1955	1.0997	2.5020		1.7989	2.5467	2.5369	3.1076
H5	2.1955	1.0997	2.5020	1.7989		2.5467	3.1076	2.5369
H6	1.1061	2.1622	3.8820	2.5467	2.5467		1.7932	1.7932
H7	1.1027	2.1781	3.0731	2.5369	3.1076	1.7932		1.7906
H8	1.1027	2.1781	3.0731	3.1076	2.5369	1.7932	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.805	C1	C2	H4	112.428
C1	C2	H5	112.428	C2	C1	H6	109.402
C2	C1	H7	110.848	C2	C1	H8	110.848
Br3	C2	H4	105.485	Br3	C2	H5	105.485
H4	C2	H5	109.760	H6	C1	H7	108.553
H6	C1	H8	108.553	H7	C1	H8	108.573

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

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

States and conformations

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