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	hartrees
Energy at 0K	-2648.948934
Energy at 298.15K	-2648.957222
HF Energy	-2648.538654
Nuclear repulsion energy	163.369539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	2994	20.48
2	A'	3145	2976	6.27
3	A'	3082	2917	16.14
4	A'	1551	1468	2.80
5	A'	1543	1461	1.14
6	A'	1470	1391	5.58
7	A'	1331	1260	53.67
8	A'	1118	1058	0.26
9	A'	1011	957	10.59
10	A'	590	559	12.83
11	A'	298	282	1.85
12	A"	3214	3042	10.34
13	A"	3180	3010	6.85
14	A"	1540	1457	8.30
15	A"	1307	1237	0.44
16	A"	1070	1013	0.14
17	A"	792	750	3.75
18	A"	271	257	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	-2.036	0.000
C2	0.604	-1.081	0.000
Br3	0.000	0.798	0.000
H4	1.224	-1.188	0.891
H5	1.224	-1.188	-0.891
H6	-0.211	-3.071	0.000
H7	-1.199	-1.886	0.888
H8	-1.199	-1.886	-0.888

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5188	2.8920	2.1815	2.1815	1.0982	1.0947	1.0947
C2	1.5188		1.9733	1.0916	1.0916	2.1506	2.1653	2.1653
Br3	2.8920	1.9733		2.4977	2.4977	3.8748	3.0710	3.0710
H4	2.1815	1.0916	2.4977		1.7830	2.5298	2.5222	3.0869
H5	2.1815	1.0916	2.4977	1.7830		2.5298	3.0869	2.5222
H6	1.0982	2.1506	3.8748	2.5298	2.5298		1.7805	1.7805
H7	1.0947	2.1653	3.0710	2.5222	3.0869	1.7805		1.7763
H8	1.0947	2.1653	3.0710	3.0869	2.5222	1.7805	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.152	C1	C2	H4	112.346
C1	C2	H5	112.346	C2	C1	H6	109.475
C2	C1	H7	110.846	C2	C1	H8	110.846
Br3	C2	H4	105.527	Br3	C2	H5	105.527
H4	C2	H5	109.510	H6	C1	H7	108.577
H6	C1	H8	108.577	H7	C1	H8	108.457

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

using model chemistry: CCD/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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All results from a given calculation for C2H5Br (Ethyl bromide)

using model chemistry: CCD/6-31G*

States and conformations

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