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	hartrees
Energy at 0K	-2650.366729
Energy at 298.15K
HF Energy	-2650.221425
Nuclear repulsion energy	163.409503

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'	3169	3169	21.09	64.13	0.65	0.79
2	A'	3148	3148	6.89	107.36	0.17	0.29
3	A'	3087	3087	17.53	137.12	0.06	0.12
4	A'	1538	1538	1.92	11.21	0.73	0.85
5	A'	1524	1524	0.76	12.77	0.75	0.86
6	A'	1447	1447	3.40	5.97	0.68	0.81
7	A'	1305	1305	61.96	2.88	0.60	0.75
8	A'	1101	1101	0.13	4.77	0.44	0.61
9	A'	993	993	13.16	4.10	0.74	0.85
10	A'	572	572	16.16	18.61	0.26	0.42
11	A'	290	290	2.29	2.41	0.39	0.56
12	A"	3222	3222	11.09	28.93	0.75	0.86
13	A"	3188	3188	6.89	78.83	0.75	0.86
14	A"	1523	1523	7.37	18.14	0.75	0.86
15	A"	1292	1292	0.41	5.40	0.75	0.86
16	A"	1051	1051	0.09	5.72	0.75	0.86
17	A"	782	782	3.70	0.34	0.75	0.86
18	A"	267	267	0.02	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.033	0.000
C2	0.603	-1.082	0.000
Br3	0.000	0.797	0.000
H4	1.221	-1.183	0.888
H5	1.221	-1.183	-0.888
H6	-0.212	-3.064	0.000
H7	-1.196	-1.886	0.883
H8	-1.196	-1.886	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5144	2.8881	2.1771	2.1771	1.0931	1.0894	1.0894
C2	1.5144		1.9733	1.0867	1.0867	2.1424	2.1593	2.1593
Br3	2.8881	1.9733		2.4901	2.4901	3.8665	3.0675	3.0675
H4	2.1771	1.0867	2.4901		1.7755	2.5253	2.5175	3.0781
H5	2.1771	1.0867	2.4901	1.7755		2.5253	3.0781	2.5175
H6	1.0931	2.1424	3.8665	2.5253	2.5253		1.7712	1.7712
H7	1.0894	2.1593	3.0675	2.5175	3.0781	1.7712		1.7668
H8	1.0894	2.1593	3.0675	3.0781	2.5175	1.7712	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.120	C1	C2	H4	112.612
C1	C2	H5	112.612	C2	C1	H6	109.436
C2	C1	H7	110.994	C2	C1	H8	110.994
Br3	C2	H4	105.218	Br3	C2	H5	105.218
H4	C2	H5	109.553	H6	C1	H7	108.489
H6	C1	H8	108.489	H7	C1	H8	108.366

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

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**

States and conformations

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