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	hartrees
Energy at 0K	-2653.014553
Energy at 298.15K
HF Energy	-2652.703417
Nuclear repulsion energy	163.924175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3127	3127	21.90	63.96	0.47	0.64
2	A'	3112	3112	2.40	118.75	0.16	0.28
3	A'	3053	3053	17.59	186.66	0.06	0.11
4	A'	1516	1516	2.45	3.18	0.75	0.86
5	A'	1504	1504	1.57	5.83	0.67	0.80
6	A'	1426	1426	4.62	0.90	0.65	0.79
7	A'	1290	1290	49.42	6.53	0.28	0.44
8	A'	1088	1088	0.09	4.15	0.12	0.21
9	A'	985	985	15.55	3.40	0.69	0.81
10	A'	577	577	15.17	20.61	0.19	0.31
11	A'	288	288	1.81	2.80	0.27	0.43
12	A"	3180	3180	6.75	26.91	0.75	0.86
13	A"	3143	3143	6.77	69.08	0.75	0.86
14	A"	1502	1502	10.01	5.39	0.75	0.86
15	A"	1277	1277	0.20	0.92	0.75	0.86
16	A"	1046	1046	0.09	1.27	0.75	0.86
17	A"	780	780	3.33	0.00	0.75	0.86
18	A"	262	262	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.031	0.000
C2	0.598	-1.075	0.000
Br3	0.000	0.795	0.000
H4	1.216	-1.176	0.885
H5	1.216	-1.176	-0.885
H6	-0.199	-3.056	0.000
H7	-1.193	-1.893	0.882
H8	-1.193	-1.893	-0.882

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5112	2.8831	2.1710	2.1710	1.0910	1.0872	1.0872
C2	1.5112		1.9629	1.0842	1.0842	2.1355	2.1574	2.1574
Br3	2.8831	1.9629		2.4790	2.4790	3.8560	3.0699	3.0699
H4	2.1710	1.0842	2.4790		1.7697	2.5143	2.5137	3.0725
H5	2.1710	1.0842	2.4790	1.7697		2.5143	3.0725	2.5137
H6	1.0910	2.1355	3.8560	2.5143	2.5143		1.7659	1.7659
H7	1.0872	2.1574	3.0699	2.5137	3.0725	1.7659		1.7637
H8	1.0872	2.1574	3.0699	3.0725	2.5137	1.7659	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.508	C1	C2	H4	112.504
C1	C2	H5	112.504	C2	C1	H6	109.238
C2	C1	H7	111.210	C2	C1	H8	111.210
Br3	C2	H4	105.213	Br3	C2	H5	105.213
H4	C2	H5	109.405	H6	C1	H7	108.340
H6	C1	H8	108.340	H7	C1	H8	108.415

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

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