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	hartrees
Energy at 0K	-2640.065346
Energy at 298.15K
HF Energy	-2640.065346
Nuclear repulsion energy	161.066403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3033	22.55
2	A'	3044	3016	2.11
3	A'	2981	2954	13.48
4	A'	1518	1504	4.93
5	A'	1484	1470	4.79
6	A'	1415	1402	10.21
7	A'	1268	1257	48.27
8	A'	1060	1050	1.62
9	A'	972	963	22.34
10	A'	562	557	12.12
11	A'	280	278	2.57
12	A"	3118	3089	13.26
13	A"	3076	3048	4.93
14	A"	1502	1489	10.89
15	A"	1267	1255	1.19
16	A"	1023	1014	0.09
17	A"	768	761	9.30
18	A"	253	251	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.583	-2.057	0.000
C2	0.612	-1.107	0.000
Br3	0.000	0.809	0.000
H4	1.232	-1.216	0.900
H5	1.232	-1.216	-0.900
H6	-0.220	-3.102	0.000
H7	-1.207	-1.901	0.895
H8	-1.207	-1.901	-0.895

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5266	2.9245	2.1942	2.1942	1.1068	1.1022	1.1022
C2	1.5266		2.0110	1.0991	1.0991	2.1615	2.1772	2.1772
Br3	2.9245	2.0110		2.5360	2.5360	3.9171	3.0986	3.0986
H4	2.1942	1.0991	2.5360		1.8007	2.5446	2.5338	3.1056
H5	2.1942	1.0991	2.5360	1.8007		2.5446	3.1056	2.5338
H6	1.1068	2.1615	3.9171	2.5446	2.5446		1.7943	1.7943
H7	1.1022	2.1772	3.0986	2.5338	3.1056	1.7943		1.7906
H8	1.1022	2.1772	3.0986	3.1056	2.5338	1.7943	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.773	C1	C2	H4	112.344
C1	C2	H5	112.344	C2	C1	H6	109.291
C2	C1	H7	110.792	C2	C1	H8	110.792
Br3	C2	H4	105.468	Br3	C2	H5	105.468
H4	C2	H5	110.006	H6	C1	H7	108.640
H6	C1	H8	108.640	H7	C1	H8	108.631

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

using model chemistry: PBEPBE/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	-0.591
2	C	-0.630
3	Br	0.026
4	H	0.261
5	H	0.261
6	H	0.217
7	H	0.227
8	H	0.227

	x	y	z	Total
	0.427	-1.970	0.000	2.015
CHELPG
AIM
ESP

	x	y	z
x	3.784	-0.443	0.000
y	-0.443	6.993	0.000
z	0.000	0.000	3.437

<r²>	108.335
(<r²>)^1/2	10.408

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

using model chemistry: PBEPBE/3-21G

States and conformations

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