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	hartrees
Energy at 0K
Energy at 298.15K	-0.020743
HF Energy	-0.020743
Nuclear repulsion energy	55.424660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2785	2959	35.05
2	A'	2723	2893	63.09
3	A'	2687	2855	51.97
4	A'	1336	1419	81.08
5	A'	1282	1362	18.89
6	A'	1250	1328	49.55
7	A'	1197	1271	13.78
8	A'	1174	1247	22.96
9	A'	1020	1084	63.09
10	A'	592	629	35.33
11	A'	299	318	3.68
12	A"	2693	2861	130.84
13	A"	2656	2822	26.18
14	A"	1246	1324	40.45
15	A"	1135	1206	6.52
16	A"	979	1041	12.54
17	A"	783	831	32.69
18	A"	179	190	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.029	0.000
C2	0.604	-1.085	0.000
Br3	0.000	0.799	0.000
H4	1.236	-1.203	0.897
H5	1.236	-1.203	-0.897
H6	-0.237	-3.076	0.000
H7	-1.214	-1.892	0.883
H8	-1.214	-1.892	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5088	2.8847	2.1808	2.1808	1.0995	1.0995	1.0995
C2	1.5088		1.9778	1.1036	1.1036	2.1617	2.1764	2.1764
Br3	2.8847	1.9778		2.5179	2.5179	3.8817	3.0808	3.0808
H4	2.1808	1.1036	2.5179		1.7950	2.5457	2.5444	3.1052
H5	2.1808	1.1036	2.5179	1.7950		2.5457	3.1052	2.5444
H6	1.0995	2.1617	3.8817	2.5457	2.5457		1.7704	1.7704
H7	1.0995	2.1764	3.0808	2.5444	3.1052	1.7704		1.7652
H8	1.0995	2.1764	3.0808	3.1052	2.5444	1.7704	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.943	C1	C2	H4	112.262
C1	C2	H5	112.262	C2	C1	H6	110.976
C2	C1	H7	112.157	C2	C1	H8	112.157
Br3	C2	H4	106.090	Br3	C2	H5	106.090
H4	C2	H5	108.824	H6	C1	H7	107.239
H6	C1	H8	107.239	H7	C1	H8	106.779

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

using model chemistry: PM6

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	-0.469
2	C	-0.163
3	Br	-0.179
4	H	0.157
5	H	0.157
6	H	0.159
7	H	0.168
8	H	0.168

	x	y	z	Total
	0.420	-2.516	0.000	2.551
CHELPG
AIM
ESP

	x	y	z
x	2.766	-0.673	0.000
y	-0.673	6.275	0.000
z	0.000	0.000	2.272

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PM6

States and conformations

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