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	hartrees
Energy at 0K	-2650.384698
Energy at 298.15K
HF Energy	-2650.238075
Nuclear repulsion energy	163.234571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3004	22.77
2	A'	3141	2987	5.26
3	A'	3078	2927	20.12
4	A'	1525	1450	2.99
5	A'	1516	1441	1.17
6	A'	1443	1372	5.70
7	A'	1313	1249	67.29
8	A'	1098	1044	0.09
9	A'	993	944	15.00
10	A'	567	539	17.80
11	A'	292	278	2.07
12	A"	3214	3056	7.90
13	A"	3178	3022	7.94
14	A"	1513	1439	10.30
15	A"	1290	1227	0.41
16	A"	1062	1010	0.32
17	A"	790	751	3.47
18	A"	266	253	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.041	0.000
C2	0.598	-1.080	0.000
Br3	0.000	0.799	0.000
H4	1.217	-1.182	0.888
H5	1.217	-1.182	-0.888
H6	-0.192	-3.067	0.000
H7	-1.195	-1.906	0.885
H8	-1.195	-1.906	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5150	2.8978	2.1752	2.1752	1.0939	1.0901	1.0901
C2	1.5150		1.9720	1.0873	1.0873	2.1381	2.1633	2.1633
Br3	2.8978	1.9720		2.4885	2.4885	3.8707	3.0867	3.0867
H4	2.1752	1.0873	2.4885		1.7762	2.5154	2.5185	3.0798
H5	2.1752	1.0873	2.4885	1.7762		2.5154	3.0798	2.5185
H6	1.0939	2.1381	3.8707	2.5154	2.5154		1.7713	1.7713
H7	1.0901	2.1633	3.0867	2.5185	3.0798	1.7713		1.7693
H8	1.0901	2.1633	3.0867	3.0798	2.5185	1.7713	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.745	C1	C2	H4	112.374
C1	C2	H5	112.374	C2	C1	H6	109.007
C2	C1	H7	111.234	C2	C1	H8	111.234
Br3	C2	H4	105.167	Br3	C2	H5	105.167
H4	C2	H5	109.533	H6	C1	H7	108.395
H6	C1	H8	108.395	H7	C1	H8	108.490

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

using model chemistry: B2PLYP=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 C2H5Br (Ethyl bromide)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

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