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	hartrees
Energy at 0K	-2651.071451
Energy at 298.15K
HF Energy	-2651.071451
Nuclear repulsion energy	163.995626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2997	21.91
2	A'	3143	2980	4.79
3	A'	3079	2919	17.96
4	A'	1531	1452	2.99
5	A'	1517	1439	1.08
6	A'	1440	1366	6.62
7	A'	1300	1232	57.55
8	A'	1103	1046	0.21
9	A'	994	943	15.85
10	A'	578	548	15.72
11	A'	290	275	2.37
12	A"	3216	3049	9.83
13	A"	3178	3014	6.32
14	A"	1517	1439	9.79
15	A"	1285	1219	0.57
16	A"	1048	994	0.05
17	A"	778	738	5.09
18	A"	263	250	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.026	0.000
C2	0.600	-1.073	0.000
Br3	0.000	0.793	0.000
H4	1.221	-1.176	0.889
H5	1.221	-1.176	-0.889
H6	-0.207	-3.058	0.000
H7	-1.197	-1.882	0.886
H8	-1.197	-1.882	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5116	2.8768	2.1754	2.1754	1.0961	1.0923	1.0923
C2	1.5116		1.9606	1.0892	1.0892	2.1430	2.1601	2.1601
Br3	2.8768	1.9606		2.4819	2.4819	3.8574	3.0614	3.0614
H4	2.1754	1.0892	2.4819		1.7778	2.5242	2.5184	3.0808
H5	2.1754	1.0892	2.4819	1.7778		2.5242	3.0808	2.5184
H6	1.0961	2.1430	3.8574	2.5242	2.5242		1.7746	1.7746
H7	1.0923	2.1601	3.0614	2.5184	3.0808	1.7746		1.7712
H8	1.0923	2.1601	3.0614	3.0808	2.5184	1.7746	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.239	C1	C2	H4	112.523
C1	C2	H5	112.523	C2	C1	H6	109.499
C2	C1	H7	111.085	C2	C1	H8	111.085
Br3	C2	H4	105.339	Br3	C2	H5	105.339
H4	C2	H5	109.398	H6	C1	H7	108.373
H6	C1	H8	108.373	H7	C1	H8	108.343

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

using model chemistry: mPW1PW91/6-31G*

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	-0.518
2	C	-0.352
3	Br	-0.146
4	H	0.218
5	H	0.218
6	H	0.183
7	H	0.198
8	H	0.198

	x	y	z	Total
	0.470	-2.113	0.000	2.165
CHELPG
AIM
ESP

	x	y	z
x	4.848	-0.232	0.000
y	-0.232	7.336	0.000
z	0.000	0.000	4.594

<r²>	105.177
(<r²>)^1/2	10.256

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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