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	hartrees
Energy at 0K	-2652.963666
Energy at 298.15K
HF Energy	-2652.694128
Nuclear repulsion energy	163.360603

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'	3133	3133	28.30	65.43	0.46	0.63
2	A'	3118	3118	3.19	131.16	0.23	0.37
3	A'	3057	3057	19.12	164.43	0.06	0.12
4	A'	1515	1515	2.55	7.75	0.75	0.86
5	A'	1502	1502	1.20	10.63	0.72	0.84
6	A'	1430	1430	4.87	3.06	0.75	0.85
7	A'	1303	1303	60.59	3.73	0.65	0.78
8	A'	1092	1092	0.09	4.01	0.39	0.56
9	A'	987	987	15.07	4.91	0.74	0.85
10	A'	573	573	16.13	19.07	0.27	0.42
11	A'	290	290	2.01	2.43	0.49	0.66
12	A"	3187	3187	12.57	30.53	0.75	0.86
13	A"	3149	3149	8.15	86.69	0.75	0.86
14	A"	1500	1500	9.22	10.74	0.75	0.86
15	A"	1281	1281	0.73	3.12	0.75	0.86
16	A"	1051	1051	0.37	5.25	0.75	0.86
17	A"	784	784	4.37	0.21	0.75	0.86
18	A"	271	271	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.039	0.000
C2	0.599	-1.078	0.000
Br3	0.000	0.798	0.000
H4	1.218	-1.183	0.887
H5	1.218	-1.183	-0.887
H6	-0.197	-3.066	0.000
H7	-1.196	-1.900	0.884
H8	-1.196	-1.900	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5155	2.8941	2.1748	2.1748	1.0942	1.0903	1.0903
C2	1.5155		1.9698	1.0871	1.0871	2.1410	2.1631	2.1631
Br3	2.8941	1.9698		2.4891	2.4891	3.8691	3.0812	3.0812
H4	2.1748	1.0871	2.4891		1.7749	2.5172	2.5183	3.0792
H5	2.1748	1.0871	2.4891	1.7749		2.5172	3.0792	2.5183
H6	1.0942	2.1410	3.8691	2.5172	2.5172		1.7717	1.7717
H7	1.0903	2.1631	3.0812	2.5183	3.0792	1.7717		1.7689
H8	1.0903	2.1631	3.0812	3.0792	2.5183	1.7717	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.614	C1	C2	H4	112.317
C1	C2	H5	112.317	C2	C1	H6	109.189
C2	C1	H7	111.176	C2	C1	H8	111.176
Br3	C2	H4	105.351	Br3	C2	H5	105.351
H4	C2	H5	109.439	H6	C1	H7	108.391
H6	C1	H8	108.391	H7	C1	H8	108.433

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

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**

States and conformations

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