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	hartrees
Energy at 0K	-2650.257824
Energy at 298.15K
HF Energy	-2650.257824
Nuclear repulsion energy	160.786069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3028	26.68
2	A'	3055	3012	2.87
3	A'	2982	2941	17.69
4	A'	1499	1478	5.96
5	A'	1478	1458	2.45
6	A'	1417	1398	10.09
7	A'	1258	1241	51.50
8	A'	1078	1064	0.58
9	A'	984	971	23.25
10	A'	529	521	17.32
11	A'	279	276	3.68
12	A"	3137	3094	14.64
13	A"	3090	3048	8.01
14	A"	1483	1463	11.62
15	A"	1254	1237	1.21
16	A"	1011	997	0.03
17	A"	773	763	7.95
18	A"	260	256	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.586	-2.048	0.000
C2	0.617	-1.123	0.000
Br3	0.000	0.809	0.000
H4	1.238	-1.214	0.902
H5	1.238	-1.214	-0.902
H6	-0.245	-3.101	0.000
H7	-1.211	-1.888	0.893
H8	-1.211	-1.888	-0.893

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5177	2.9171	2.1989	2.1989	1.1066	1.1020	1.1020
C2	1.5177		2.0286	1.0986	1.0986	2.1578	2.1742	2.1742
Br3	2.9171	2.0286		2.5379	2.5379	3.9181	3.0889	3.0889
H4	2.1989	1.0986	2.5379		1.8037	2.5638	2.5406	3.1106
H5	2.1989	1.0986	2.5379	1.8037		2.5638	3.1106	2.5406
H6	1.1066	2.1578	3.9181	2.5638	2.5638		1.7896	1.7896
H7	1.1020	2.1742	3.0889	2.5406	3.1106	1.7896		1.7858
H8	1.1020	2.1742	3.0889	3.1106	2.5406	1.7896	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	109.848	C1	C2	H4	113.408
C1	C2	H5	113.408	C2	C1	H6	109.630
C2	C1	H7	111.188	C2	C1	H8	111.188
Br3	C2	H4	104.539	Br3	C2	H5	104.539
H4	C2	H5	110.345	H6	C1	H7	108.249
H6	C1	H8	108.249	H7	C1	H8	108.238

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

using model chemistry: PBEPBE/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	-0.432
2	C	-0.507
3	Br	-0.022
4	H	0.216
5	H	0.216
6	H	0.167
7	H	0.180
8	H	0.180

	x	y	z	Total
	0.491	-2.288	0.000	2.340
CHELPG
AIM
ESP

	x	y	z
x	4.011	-0.464	0.000
y	-0.464	7.368	0.000
z	0.000	0.000	3.644

<r²>	108.431
(<r²>)^1/2	10.413

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

using model chemistry: PBEPBE/6-31G

States and conformations

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