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	hartrees
Energy at 0K	-2652.055525
Energy at 298.15K
HF Energy	-2651.052932
Nuclear repulsion energy	165.539215

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'	3175	2993	12.24	68.20	0.69	0.82
2	A'	3136	2956	8.17	107.39	0.08	0.15
3	A'	3087	2910	14.15	169.41	0.04	0.07
4	A'	1523	1435	2.53	3.12	0.75	0.86
5	A'	1508	1422	1.84	5.76	0.65	0.79
6	A'	1425	1344	5.56	0.56	0.74	0.85
7	A'	1302	1227	41.48	5.10	0.30	0.46
8	A'	1104	1041	0.06	4.61	0.13	0.22
9	A'	1000	943	12.94	3.15	0.65	0.79
10	A'	618	583	10.18	18.13	0.18	0.30
11	A'	296	279	1.24	2.10	0.28	0.44
12	A"	3211	3027	6.28	12.59	0.75	0.86
13	A"	3186	3004	2.85	77.27	0.75	0.86
14	A"	1511	1424	10.38	5.11	0.75	0.86
15	A"	1282	1209	0.26	1.00	0.75	0.86
16	A"	1060	999	0.14	1.15	0.75	0.86
17	A"	783	738	3.38	0.01	0.75	0.86
18	A"	275	259	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.007	0.000
C2	0.598	-1.056	0.000
Br3	0.000	0.785	0.000
H4	1.217	-1.166	0.884
H5	1.217	-1.166	-0.884
H6	-0.207	-3.033	0.000
H7	-1.191	-1.861	0.881
H8	-1.191	-1.861	-0.881

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5077	2.8494	2.1653	2.1653	1.0893	1.0861	1.0861
C2	1.5077		1.9352	1.0846	1.0846	2.1346	2.1504	2.1504
Br3	2.8494	1.9352		2.4629	2.4629	3.8232	3.0324	3.0324
H4	2.1653	1.0846	2.4629		1.7680	2.5088	2.5058	3.0650
H5	2.1653	1.0846	2.4629	1.7680		2.5088	3.0650	2.5058
H6	1.0893	2.1346	3.8232	2.5088	2.5088		1.7653	1.7653
H7	1.0861	2.1504	3.0324	2.5058	3.0650	1.7653		1.7618
H8	1.0861	2.1504	3.0324	3.0650	2.5058	1.7653	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.100	C1	C2	H4	112.259
C1	C2	H5	112.259	C2	C1	H6	109.505
C2	C1	H7	110.952	C2	C1	H8	110.952
Br3	C2	H4	105.823	Br3	C2	H5	105.823
H4	C2	H5	109.184	H6	C1	H7	108.481
H6	C1	H8	108.481	H7	C1	H8	108.398

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

using model chemistry: MP2=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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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