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	hartrees
Energy at 0K	-2651.648202
Energy at 298.15K
HF Energy	-2651.089618
Nuclear repulsion energy	163.901245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2993	30.79
2	A'	3144	2980	3.12
3	A'	3077	2917	19.52
4	A'	1524	1444	1.85
5	A'	1517	1438	0.78
6	A'	1456	1380	2.88
7	A'	1336	1266	61.78
8	A'	1107	1050	0.01
9	A'	1001	949	9.39
10	A'	597	566	12.82
11	A'	294	279	1.37
12	A"	3213	3046	11.62
13	A"	3171	3006	9.63
14	A"	1513	1435	7.23
15	A"	1295	1228	0.45
16	A"	1067	1011	0.52
17	A"	791	750	2.17
18	A"	275	261	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.031	0.000
C2	0.599	-1.071	0.000
Br3	0.000	0.795	0.000
H4	1.217	-1.183	0.886
H5	1.217	-1.183	-0.886
H6	-0.198	-3.058	0.000
H7	-1.195	-1.890	0.884
H8	-1.195	-1.890	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5151	2.8836	2.1704	2.1704	1.0929	1.0897	1.0897
C2	1.5151		1.9598	1.0861	1.0861	2.1404	2.1609	2.1609
Br3	2.8836	1.9598		2.4852	2.4852	3.8576	3.0691	3.0691
H4	2.1704	1.0861	2.4852		1.7721	2.5108	2.5136	3.0742
H5	2.1704	1.0861	2.4852	1.7721		2.5108	3.0742	2.5136
H6	1.0929	2.1404	3.8576	2.5108	2.5108		1.7712	1.7712
H7	1.0897	2.1609	3.0691	2.5136	3.0742	1.7712		1.7676
H8	1.0897	2.1609	3.0691	3.0742	2.5136	1.7712	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.526	C1	C2	H4	112.047
C1	C2	H5	112.047	C2	C1	H6	109.242
C2	C1	H7	111.064	C2	C1	H8	111.064
Br3	C2	H4	105.754	Br3	C2	H5	105.754
H4	C2	H5	109.339	H6	C1	H7	108.497
H6	C1	H8	108.497	H7	C1	H8	108.404

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

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

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