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	hartrees
Energy at 0K	-2651.605842
Energy at 298.15K
HF Energy	-2651.053013
Nuclear repulsion energy	164.484520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2963	20.22
2	A'	3121	2944	5.90
3	A'	3064	2889	16.86
4	A'	1526	1439	2.13
5	A'	1517	1430	1.52
6	A'	1441	1359	4.02
7	A'	1315	1240	45.64
8	A'	1101	1039	0.14
9	A'	1000	943	11.13
10	A'	608	573	11.12
11	A'	295	278	1.23
12	A"	3189	3007	7.74
13	A"	3155	2976	6.50
14	A"	1515	1428	8.94
15	A"	1289	1215	0.19
16	A"	1062	1002	0.14
17	A"	783	739	2.86
18	A"	266	251	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.023	0.000
C2	0.599	-1.063	0.000
Br3	0.000	0.791	0.000
H4	1.219	-1.174	0.885
H5	1.219	-1.174	-0.885
H6	-0.202	-3.050	0.000
H7	-1.195	-1.882	0.883
H8	-1.195	-1.882	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5159	2.8722	2.1724	2.1724	1.0920	1.0889	1.0889
C2	1.5159		1.9488	1.0862	1.0862	2.1425	2.1606	2.1606
Br3	2.8722	1.9488		2.4760	2.4760	3.8465	3.0577	3.0577
H4	2.1724	1.0862	2.4760		1.7704	2.5148	2.5153	3.0748
H5	2.1724	1.0862	2.4760	1.7704		2.5148	3.0748	2.5153
H6	1.0920	2.1425	3.8465	2.5148	2.5148		1.7694	1.7694
H7	1.0889	2.1606	3.0577	2.5153	3.0748	1.7694		1.7665
H8	1.0889	2.1606	3.0577	3.0748	2.5153	1.7694	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.382	C1	C2	H4	112.151
C1	C2	H5	112.151	C2	C1	H6	109.403
C2	C1	H7	111.027	C2	C1	H8	111.027
Br3	C2	H4	105.803	Br3	C2	H5	105.803
H4	C2	H5	109.167	H6	C1	H7	108.451
H6	C1	H8	108.451	H7	C1	H8	108.408

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

using model chemistry: CCD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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