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	hartrees
Energy at 0K	-2652.774591
Energy at 298.15K	-2652.769438
HF Energy	-2653.109286
Nuclear repulsion energy	162.948616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3001	22.80
2	A'	3090	2982	4.89
3	A'	3036	2930	18.78
4	A'	1498	1446	1.50
5	A'	1483	1431	0.78
6	A'	1410	1361	2.57
7	A'	1277	1232	49.74
8	A'	1077	1039	0.12
9	A'	976	942	13.49
10	A'	573	553	14.07
11	A'	286	276	1.83
12	A"	3156	3045	12.58
13	A"	3124	3015	4.80
14	A"	1484	1432	6.95
15	A"	1264	1220	0.31
16	A"	1035	999	0.05
17	A"	772	745	3.43
18	A"	256	247	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.026	0.000
C2	0.600	-1.064	0.000
Br3	0.000	0.792	0.000
H4	1.224	-1.176	0.887
H5	1.224	-1.176	-0.887
H6	-0.203	-3.058	0.000
H7	-1.199	-1.886	0.886
H8	-1.199	-1.886	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5181	2.8766	2.1778	2.1778	1.0965	1.0929	1.0929
C2	1.5181		1.9512	1.0900	1.0900	2.1494	2.1671	2.1671
Br3	2.8766	1.9512		2.4818	2.4818	3.8558	3.0651	3.0651
H4	2.1778	1.0900	2.4818		1.7735	2.5227	2.5248	3.0848
H5	2.1778	1.0900	2.4818	1.7735		2.5227	3.0848	2.5248
H6	1.0965	2.1494	3.8558	2.5227	2.5227		1.7750	1.7750
H7	1.0929	2.1671	3.0651	2.5248	3.0848	1.7750		1.7712
H8	1.0929	2.1671	3.0651	3.0848	2.5248	1.7750	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.655	C1	C2	H4	112.472
C1	C2	H5	112.472	C2	C1	H6	109.208
C2	C1	H7	111.201	C2	C1	H8	111.201
Br3	C2	H4	105.152	Br3	C2	H5	105.152
H4	C2	H5	109.441	H6	C1	H7	108.344
H6	C1	H8	108.344	H7	C1	H8	108.457

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

using model chemistry: G4

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	-0.354
2	C	-0.289
3	Br	-0.059
4	H	0.151
5	H	0.151
6	H	0.121
7	H	0.139
8	H	0.139

	x	y	z	Total
	0.441	-2.029	0.000	2.076
CHELPG
AIM
ESP

<r²>	105.169
(<r²>)^1/2	10.255

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

using model chemistry: G4

States and conformations

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