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	hartrees
Energy at 0K	-2650.337962
Energy at 298.15K	-2650.346213
HF Energy	-2650.213787
Nuclear repulsion energy	163.208036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3002	24.12
2	A'	3147	2987	3.97
3	A'	3084	2927	17.75
4	A'	1549	1470	2.27
5	A'	1536	1458	0.91
6	A'	1459	1384	4.05
7	A'	1312	1246	63.21
8	A'	1104	1048	0.20
9	A'	997	946	13.25
10	A'	570	541	16.68
11	A'	292	277	2.34
12	A"	3218	3055	10.92
13	A"	3181	3019	7.42
14	A"	1536	1458	7.97
15	A"	1298	1232	0.43
16	A"	1056	1002	0.11
17	A"	787	747	3.98
18	A"	268	254	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.039	0.000
C2	0.603	-1.084	0.000
Br3	0.000	0.799	0.000
H4	1.222	-1.189	0.889
H5	1.222	-1.189	-0.889
H6	-0.209	-3.071	0.000
H7	-1.198	-1.892	0.886
H8	-1.198	-1.892	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5173	2.8962	2.1789	2.1789	1.0956	1.0918	1.0918
C2	1.5173		1.9775	1.0886	1.0886	2.1464	2.1633	2.1633
Br3	2.8962	1.9775		2.4972	2.4972	3.8760	3.0763	3.0763
H4	2.1789	1.0886	2.4972		1.7786	2.5261	2.5198	3.0823
H5	2.1789	1.0886	2.4972	1.7786		2.5261	3.0823	2.5198
H6	1.0956	2.1464	3.8760	2.5261	2.5261		1.7754	1.7754
H7	1.0918	2.1633	3.0763	2.5198	3.0823	1.7754		1.7715
H8	1.0918	2.1633	3.0763	3.0823	2.5198	1.7754	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.251	C1	C2	H4	112.424
C1	C2	H5	112.424	C2	C1	H6	109.397
C2	C1	H7	110.961	C2	C1	H8	110.961
Br3	C2	H4	105.361	Br3	C2	H5	105.361
H4	C2	H5	109.557	H6	C1	H7	108.507
H6	C1	H8	108.507	H7	C1	H8	108.438

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.456
2	C	-0.292
3	Br	-0.159
4	H	0.196
5	H	0.196
6	H	0.161
7	H	0.177
8	H	0.177

	x	y	z	Total
	0.480	-2.133	0.000	2.187
CHELPG
AIM
ESP

	x	y	z
x	4.799	-0.267	0.000
y	-0.267	7.323	0.000
z	0.000	0.000	4.561

<r²>	106.216
(<r²>)^1/2	10.306

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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