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	hartrees
Energy at 0K	-2651.757813
Energy at 298.15K
HF Energy	-2651.097985
Nuclear repulsion energy	164.812465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	23.79
2	A'	3131	3131	3.05
3	A'	3068	3068	16.91
4	A'	1519	1519	1.95
5	A'	1508	1508	1.17
6	A'	1437	1437	3.92
7	A'	1313	1313	46.30
8	A'	1100	1100	0.07
9	A'	999	999	10.73
10	A'	611	611	10.95
11	A'	294	294	1.21
12	A"	3198	3198	7.94
13	A"	3159	3159	7.24
14	A"	1508	1508	8.51
15	A"	1289	1289	0.30
16	A"	1059	1059	0.21
17	A"	781	781	2.84
18	A"	264	264	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.020	0.000
C2	0.599	-1.060	0.000
Br3	0.000	0.789	0.000
H4	1.217	-1.170	0.884
H5	1.217	-1.170	-0.884
H6	-0.203	-3.046	0.000
H7	-1.193	-1.876	0.882
H8	-1.193	-1.876	-0.882

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5145	2.8665	2.1700	2.1700	1.0912	1.0882	1.0882
C2	1.5145		1.9438	1.0845	1.0845	2.1418	2.1578	2.1578
Br3	2.8665	1.9438		2.4703	2.4703	3.8406	3.0505	3.0505
H4	2.1700	1.0845	2.4703		1.7680	2.5137	2.5120	3.0709
H5	2.1700	1.0845	2.4703	1.7680		2.5137	3.0709	2.5120
H6	1.0912	2.1418	3.8406	2.5137	2.5137		1.7688	1.7688
H7	1.0882	2.1578	3.0505	2.5120	3.0709	1.7688		1.7649
H8	1.0882	2.1578	3.0505	3.0709	2.5120	1.7688	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.361	C1	C2	H4	112.156
C1	C2	H5	112.156	C2	C1	H6	109.489
C2	C1	H7	110.946	C2	C1	H8	110.946
Br3	C2	H4	105.795	Br3	C2	H5	105.795
H4	C2	H5	109.192	H6	C1	H7	108.503
H6	C1	H8	108.503	H7	C1	H8	108.384

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

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP

States and conformations

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