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	hartrees
Energy at 0K	-2651.536742
Energy at 298.15K
HF Energy	-2651.053170
Nuclear repulsion energy	165.044934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	2954	25.14
2	A'	3190	2941	2.36
3	A'	3128	2883	17.59
4	A'	1561	1439	2.14
5	A'	1553	1431	1.71
6	A'	1477	1362	4.16
7	A'	1346	1241	51.09
8	A'	1126	1038	0.22
9	A'	1021	941	12.19
10	A'	616	568	14.90
11	A'	301	278	1.45
12	A"	3258	3003	6.93
13	A"	3218	2967	8.05
14	A"	1550	1428	9.22
15	A"	1320	1217	0.17
16	A"	1088	1003	0.11
17	A"	801	738	2.95
18	A"	271	250	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.018	0.000
C2	0.597	-1.060	0.000
Br3	0.000	0.789	0.000
H4	1.213	-1.169	0.880
H5	1.213	-1.169	-0.880
H6	-0.199	-3.039	0.000
H7	-1.189	-1.879	0.879
H8	-1.189	-1.879	-0.879

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5104	2.8645	2.1630	2.1630	1.0864	1.0833	1.0833
C2	1.5104		1.9428	1.0800	1.0800	2.1325	2.1520	2.1520
Br3	2.8645	1.9428		2.4652	2.4652	3.8327	3.0500	3.0500
H4	2.1630	1.0800	2.4652		1.7606	2.5028	2.5045	3.0606
H5	2.1630	1.0800	2.4652	1.7606		2.5028	3.0606	2.5045
H6	1.0864	2.1325	3.8327	2.5028	2.5028		1.7603	1.7603
H7	1.0833	2.1520	3.0500	2.5045	3.0606	1.7603		1.7575
H8	1.0833	2.1520	3.0500	3.0606	2.5045	1.7603	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.485	C1	C2	H4	112.165
C1	C2	H5	112.165	C2	C1	H6	109.319
C2	C1	H7	111.064	C2	C1	H8	111.064
Br3	C2	H4	105.717	Br3	C2	H5	105.717
H4	C2	H5	109.197	H6	C1	H7	108.445
H6	C1	H8	108.445	H7	C1	H8	108.429

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

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

States and conformations

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