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	hartrees
Energy at 0K	-2650.349187
Energy at 298.15K
HF Energy	-2650.213797
Nuclear repulsion energy	163.274799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3000	24.28
2	A'	3148	2986	3.70
3	A'	3085	2925	17.76
4	A'	1549	1469	2.29
5	A'	1536	1456	0.92
6	A'	1459	1384	4.13
7	A'	1313	1245	62.99
8	A'	1105	1048	0.20
9	A'	997	946	13.31
10	A'	570	541	16.62
11	A'	292	276	2.34
12	A"	3220	3053	10.83
13	A"	3182	3018	7.43
14	A"	1536	1456	8.01
15	A"	1298	1231	0.44
16	A"	1056	1001	0.11
17	A"	787	746	4.00
18	A"	268	254	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.034	0.000
C2	0.603	-1.083	0.000
Br3	0.000	0.797	0.000
H4	1.222	-1.184	0.889
H5	1.222	-1.184	-0.889
H6	-0.210	-3.067	0.000
H7	-1.198	-1.888	0.885
H8	-1.198	-1.888	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5155	2.8898	2.1792	2.1792	1.0954	1.0916	1.0916
C2	1.5155		1.9745	1.0883	1.0883	2.1442	2.1624	2.1624
Br3	2.8898	1.9745		2.4923	2.4923	3.8699	3.0709	3.0709
H4	2.1792	1.0883	2.4923		1.7783	2.5272	2.5206	3.0825
H5	2.1792	1.0883	2.4923	1.7783		2.5272	3.0825	2.5206
H6	1.0954	2.1442	3.8699	2.5272	2.5272		1.7746	1.7746
H7	1.0916	2.1624	3.0709	2.5206	3.0825	1.7746		1.7706
H8	1.0916	2.1624	3.0709	3.0825	2.5206	1.7746	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.113	C1	C2	H4	112.599
C1	C2	H5	112.599	C2	C1	H6	109.366
C2	C1	H7	111.036	C2	C1	H8	111.036
Br3	C2	H4	105.225	Br3	C2	H5	105.225
H4	C2	H5	109.576	H6	C1	H7	108.468
H6	C1	H8	108.468	H7	C1	H8	108.393

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

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

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/6-31G*

States and conformations

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