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	hartrees
Energy at 0K	-494.842936
Energy at 298.15K
HF Energy	-494.187643
Nuclear repulsion energy	129.118128

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'	3171	3171	16.20	63.54	0.59	0.74
2	A'	3150	3150	5.81	114.07	0.15	0.25
3	A'	3096	3096	14.90	164.39	0.04	0.08
4	A'	1524	1524	2.14	4.81	0.75	0.86
5	A'	1508	1508	1.40	7.87	0.74	0.85
6	A'	1424	1424	5.62	1.17	0.75	0.86
7	A'	1302	1302	43.76	3.18	0.57	0.73
8	A'	1106	1106	0.02	3.76	0.22	0.36
9	A'	1001	1001	11.82	3.72	0.74	0.85
10	A'	616	616	9.55	15.97	0.21	0.34
11	A'	293	293	1.19	1.97	0.39	0.56
12	A"	3207	3207	7.89	13.45	0.75	0.86
13	A"	3181	3181	2.99	83.67	0.75	0.86
14	A"	1513	1513	9.60	7.41	0.75	0.86
15	A"	1287	1287	0.37	1.70	0.75	0.86
16	A"	1054	1054	0.20	2.89	0.75	0.86
17	A"	783	783	3.45	0.06	0.75	0.86
18	A"	284	284	0.01	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.001	0.000
C2	0.598	-1.054	0.000
Br3	0.000	0.783	0.000
H4	1.214	-1.165	0.882
H5	1.214	-1.165	-0.882
H6	-0.211	-3.027	0.000
H7	-1.188	-1.851	0.879
H8	-1.188	-1.851	-0.879

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5050	2.8417	2.1598	2.1598	1.0870	1.0839	1.0839
C2	1.5050		1.9315	1.0810	1.0810	2.1325	2.1442	2.1442
Br3	2.8417	1.9315		2.4580	2.4580	3.8152	3.0200	3.0200
H4	2.1598	1.0810	2.4580		1.7634	2.5053	2.4978	3.0560
H5	2.1598	1.0810	2.4580	1.7634		2.5053	3.0560	2.4978
H6	1.0870	2.1325	3.8152	2.5053	2.5053		1.7628	1.7628
H7	1.0839	2.1442	3.0200	2.4978	3.0560	1.7628		1.7579
H8	1.0839	2.1442	3.0200	3.0560	2.4978	1.7628	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.960	C1	C2	H4	112.224
C1	C2	H5	112.224	C2	C1	H6	109.656
C2	C1	H7	110.786	C2	C1	H8	110.786
Br3	C2	H4	105.879	Br3	C2	H5	105.879
H4	C2	H5	109.294	H6	C1	H7	108.589
H6	C1	H8	108.589	H7	C1	H8	108.373

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

using model chemistry: MP2=FULL/cc-pVTZ-PP

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/cc-pVTZ-PP

States and conformations

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