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	hartrees
Energy at 0K	-2651.608569
Energy at 298.15K
HF Energy	-2651.053008
Nuclear repulsion energy	164.318102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2955	22.59
2	A'	3115	2938	4.66
3	A'	3057	2883	17.80
4	A'	1524	1437	2.02
5	A'	1514	1428	1.45
6	A'	1439	1357	3.80
7	A'	1309	1234	47.01
8	A'	1099	1037	0.11
9	A'	997	940	11.27
10	A'	599	565	12.25
11	A'	294	277	1.31
12	A"	3181	3000	7.99
13	A"	3146	2967	7.16
14	A"	1512	1426	8.76
15	A"	1286	1213	0.18
16	A"	1059	999	0.14
17	A"	782	738	2.77
18	A"	265	250	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.025	0.000
C2	0.600	-1.066	0.000
Br3	0.000	0.792	0.000
H4	1.220	-1.175	0.886
H5	1.220	-1.175	-0.886
H6	-0.203	-3.052	0.000
H7	-1.195	-1.882	0.884
H8	-1.195	-1.882	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5159	2.8744	2.1735	2.1735	1.0925	1.0893	1.0893
C2	1.5159		1.9523	1.0865	1.0865	2.1423	2.1610	2.1610
Br3	2.8744	1.9523		2.4781	2.4781	3.8493	3.0594	3.0594
H4	2.1735	1.0865	2.4781		1.7717	2.5161	2.5162	3.0761
H5	2.1735	1.0865	2.4781	1.7717		2.5161	3.0761	2.5162
H6	1.0925	2.1423	3.8493	2.5161	2.5161		1.7703	1.7703
H7	1.0893	2.1610	3.0594	2.5162	3.0761	1.7703		1.7673
H8	1.0893	2.1610	3.0594	3.0761	2.5162	1.7703	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.326	C1	C2	H4	112.220
C1	C2	H5	112.220	C2	C1	H6	109.354
C2	C1	H7	111.032	C2	C1	H8	111.032
Br3	C2	H4	105.717	Br3	C2	H5	105.717
H4	C2	H5	109.240	H6	C1	H7	108.463
H6	C1	H8	108.463	H7	C1	H8	108.423

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

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

States and conformations

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