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	hartrees
Energy at 0K	-2651.833935
Energy at 298.15K
HF Energy	-2651.142676
Nuclear repulsion energy	165.222495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2987	25.60
2	A'	3134	2972	2.06
3	A'	3080	2920	18.49
4	A'	1530	1450	1.91
5	A'	1518	1439	1.40
6	A'	1442	1368	4.34
7	A'	1315	1247	47.34
8	A'	1108	1051	0.03
9	A'	1006	954	10.47
10	A'	605	574	11.54
11	A'	293	278	1.23
12	A"	3189	3023	9.16
13	A"	3152	2988	7.07
14	A"	1521	1442	8.35
15	A"	1296	1229	0.31
16	A"	1062	1007	0.19
17	A"	783	742	3.05
18	A"	283	268	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.012	0.000
C2	0.598	-1.061	0.000
Br3	0.000	0.787	0.000
H4	1.213	-1.171	0.882
H5	1.213	-1.171	-0.882
H6	-0.207	-3.037	0.000
H7	-1.189	-1.865	0.880
H8	-1.189	-1.865	-0.880

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5081	2.8570	2.1613	2.1613	1.0881	1.0850	1.0850
C2	1.5081		1.9420	1.0807	1.0807	2.1346	2.1486	2.1486
Br3	2.8570	1.9420		2.4667	2.4667	3.8300	3.0368	3.0368
H4	2.1613	1.0807	2.4667		1.7630	2.5055	2.5009	3.0589
H5	2.1613	1.0807	2.4667	1.7630		2.5055	3.0589	2.5009
H6	1.0881	2.1346	3.8300	2.5055	2.5055		1.7643	1.7643
H7	1.0850	2.1486	3.0368	2.5009	3.0589	1.7643		1.7597
H8	1.0850	2.1486	3.0368	3.0589	2.5009	1.7643	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.186	C1	C2	H4	112.147
C1	C2	H5	112.147	C2	C1	H6	109.554
C2	C1	H7	110.854	C2	C1	H8	110.854
Br3	C2	H4	105.838	Br3	C2	H5	105.838
H4	C2	H5	109.309	H6	C1	H7	108.569
H6	C1	H8	108.569	H7	C1	H8	108.377

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

using model chemistry: CCSD=FULL/cc-pVTZ

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: CCSD=FULL/cc-pVTZ

States and conformations

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