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	hartrees
Energy at 0K	-2640.778397
Energy at 298.15K
HF Energy	-2640.778397
Nuclear repulsion energy	161.248143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3022	27.92
2	A'	3026	3007	1.32
3	A'	2970	2951	18.91
4	A'	1531	1521	3.29
5	A'	1500	1491	2.26
6	A'	1426	1417	5.88
7	A'	1265	1256	50.75
8	A'	1054	1047	2.50
9	A'	942	935	14.93
10	A'	548	545	12.79
11	A'	274	273	2.50
12	A"	3095	3074	16.58
13	A"	3057	3037	5.62
14	A"	1516	1506	9.10
15	A"	1267	1259	0.73
16	A"	1023	1017	0.00
17	A"	774	769	6.64
18	A"	249	247	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	-2.056	0.000
C2	0.617	-1.099	0.000
Br3	0.000	0.807	0.000
H4	1.236	-1.208	0.900
H5	1.236	-1.208	-0.900
H6	-0.228	-3.101	0.000
H7	-1.210	-1.896	0.894
H8	-1.210	-1.896	-0.894

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5390	2.9223	2.2039	2.2039	1.1054	1.1006	1.1006
C2	1.5390		2.0036	1.0975	1.0975	2.1730	2.1848	2.1848
Br3	2.9223	2.0036		2.5294	2.5294	3.9144	3.0935	3.0935
H4	2.2039	1.0975	2.5294		1.7998	2.5569	2.5408	3.1105
H5	2.2039	1.0975	2.5294	1.7998		2.5569	3.1105	2.5408
H6	1.1054	2.1730	3.9144	2.5569	2.5569		1.7926	1.7926
H7	1.1006	2.1848	3.0935	2.5408	3.1105	1.7926		1.7886
H8	1.1006	2.1848	3.0935	3.1105	2.5408	1.7926	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.472	C1	C2	H4	112.337
C1	C2	H5	112.337	C2	C1	H6	109.426
C2	C1	H7	110.630	C2	C1	H8	110.630
Br3	C2	H4	105.553	Br3	C2	H5	105.553
H4	C2	H5	110.158	H6	C1	H7	108.704
H6	C1	H8	108.704	H7	C1	H8	108.700

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

using model chemistry: BLYP/3-21G*

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	-0.529
2	C	-0.407
3	Br	-0.089
4	H	0.219
5	H	0.219
6	H	0.185
7	H	0.200
8	H	0.200

	x	y	z	Total
	0.409	-1.867	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	4.503	-0.264	0.000
y	-0.264	7.217	0.000
z	0.000	0.000	4.230

<r²>	108.001
(<r²>)^1/2	10.392

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

using model chemistry: BLYP/3-21G*

States and conformations

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