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	hartrees
Energy at 0K	-2651.969912
Energy at 298.15K
HF Energy	-2651.150546
Nuclear repulsion energy	166.077015

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'	3181	3045	12.28	69.79	0.67	0.80
2	A'	3148	3013	7.72	109.39	0.09	0.17
3	A'	3091	2958	13.64	180.21	0.03	0.06
4	A'	1519	1454	2.36	3.61	0.75	0.86
5	A'	1502	1438	1.70	6.56	0.73	0.84
6	A'	1421	1360	5.72	0.63	0.75	0.86
7	A'	1305	1249	41.50	3.87	0.43	0.61
8	A'	1105	1058	0.05	4.07	0.14	0.25
9	A'	1002	959	12.72	3.37	0.71	0.83
10	A'	624	597	9.75	16.54	0.19	0.32
11	A'	295	282	1.22	1.83	0.34	0.50
12	A"	3222	3083	5.26	18.70	0.75	0.86
13	A"	3194	3057	3.71	73.67	0.75	0.86
14	A"	1506	1442	10.13	5.68	0.75	0.86
15	A"	1286	1231	0.32	1.12	0.75	0.86
16	A"	1059	1013	0.12	1.47	0.75	0.86
17	A"	782	749	3.55	0.00	0.75	0.86
18	A"	266	255	0.02	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.002	0.000
C2	0.595	-1.051	0.000
Br3	0.000	0.782	0.000
H4	1.213	-1.160	0.881
H5	1.213	-1.160	-0.881
H6	-0.205	-3.026	0.000
H7	-1.187	-1.856	0.879
H8	-1.187	-1.856	-0.879

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5043	2.8419	2.1593	2.1593	1.0866	1.0836	1.0836
C2	1.5043		1.9271	1.0813	1.0813	2.1308	2.1445	2.1445
Br3	2.8419	1.9271		2.4537	2.4537	3.8132	3.0237	3.0237
H4	2.1593	1.0813	2.4537		1.7618	2.5029	2.4990	3.0562
H5	2.1593	1.0813	2.4537	1.7618		2.5029	3.0562	2.4990
H6	1.0866	2.1308	3.8132	2.5029	2.5029		1.7618	1.7618
H7	1.0836	2.1445	3.0237	2.4990	3.0562	1.7618		1.7572
H8	1.0836	2.1445	3.0237	3.0562	2.4990	1.7618	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.233	C1	C2	H4	112.219
C1	C2	H5	112.219	C2	C1	H6	109.600
C2	C1	H7	110.871	C2	C1	H8	110.871
Br3	C2	H4	105.841	Br3	C2	H5	105.841
H4	C2	H5	109.099	H6	C1	H7	108.544
H6	C1	H8	108.544	H7	C1	H8	108.343

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

using model chemistry: MP2=FULL/cc-pVQZ

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-pVQZ

States and conformations

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