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	hartrees
Energy at 0K	-2648.539207
Energy at 298.15K
HF Energy	-2648.539207
Nuclear repulsion energy	163.934946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	2967	33.12
2	A'	3277	2944	10.50
3	A'	3209	2884	28.56
4	A'	1642	1475	1.40
5	A'	1637	1471	1.33
6	A'	1565	1406	2.44
7	A'	1414	1271	83.79
8	A'	1172	1053	0.81
9	A'	1048	941	12.36
10	A'	600	539	31.09
11	A'	310	278	2.68
12	A"	3368	3026	12.07
13	A"	3302	2967	15.97
14	A"	1632	1466	6.58
15	A"	1386	1245	0.31
16	A"	1133	1018	0.26
17	A"	834	749	2.86
18	A"	277	249	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.031	0.000
C2	0.602	-1.075	0.000
Br3	0.000	0.795	0.000
H4	1.215	-1.176	0.881
H5	1.215	-1.176	-0.881
H6	-0.207	-3.054	0.000
H7	-1.192	-1.889	0.879
H8	-1.192	-1.889	-0.879

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5162	2.8839	2.1700	2.1700	1.0868	1.0829	1.0829
C2	1.5162		1.9645	1.0774	1.0774	2.1372	2.1569	2.1569
Br3	2.8839	1.9645		2.4770	2.4770	3.8540	3.0654	3.0654
H4	2.1700	1.0774	2.4770		1.7610	2.5140	2.5099	3.0650
H5	2.1700	1.0774	2.4770	1.7610		2.5140	3.0650	2.5099
H6	1.0868	2.1372	3.8540	2.5140	2.5140		1.7603	1.7603
H7	1.0829	2.1569	3.0654	2.5099	3.0650	1.7603		1.7572
H8	1.0829	2.1569	3.0654	3.0650	2.5099	1.7603	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.242	C1	C2	H4	112.479
C1	C2	H5	112.479	C2	C1	H6	109.269
C2	C1	H7	111.073	C2	C1	H8	111.073
Br3	C2	H4	105.272	Br3	C2	H5	105.272
H4	C2	H5	109.616	H6	C1	H7	108.446
H6	C1	H8	108.446	H7	C1	H8	108.458

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

using model chemistry: HF/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	-0.482
2	C	-0.307
3	Br	-0.192
4	H	0.216
5	H	0.216
6	H	0.172
7	H	0.188
8	H	0.188

	x	y	z	Total
	0.554	-2.353	0.000	2.417
CHELPG
AIM
ESP

	x	y	z
x	4.706	-0.344	-0.014
y	-0.344	7.217	0.006
z	-0.014	0.006	4.490

<r²>	105.705
(<r²>)^1/2	10.281

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

using model chemistry: HF/6-31G*

States and conformations

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