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	hartrees
Energy at 0K	-2649.316877
Energy at 298.15K
HF Energy	-2648.728617
Nuclear repulsion energy	167.049545

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'	3212	3019	9.62	64.63	0.72	0.84
2	A'	3162	2972	8.03	80.40	0.11	0.20
3	A'	3118	2931	11.14	113.44	0.04	0.08
4	A'	1540	1447	1.93	8.21	0.74	0.85
5	A'	1524	1433	1.59	10.43	0.75	0.86
6	A'	1439	1352	5.09	2.89	0.71	0.83
7	A'	1315	1236	37.58	1.56	0.36	0.53
8	A'	1112	1045	0.22	3.89	0.25	0.40
9	A'	1014	953	10.76	2.99	0.73	0.84
10	A'	647	608	7.65	14.01	0.20	0.33
11	A'	306	288	1.07	1.51	0.32	0.49
12	A"	3240	3046	7.25	3.41	0.75	0.86
13	A"	3219	3026	0.26	87.21	0.75	0.86
14	A"	1531	1439	8.45	14.25	0.75	0.86
15	A"	1302	1224	0.43	3.68	0.75	0.86
16	A"	1072	1007	0.06	2.97	0.75	0.86
17	A"	792	744	4.03	0.05	0.75	0.86
18	A"	279	262	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-1.986	0.000
C2	0.599	-1.031	0.000
Br3	0.000	0.775	0.000
H4	1.221	-1.162	0.881
H5	1.221	-1.162	-0.881
H6	-0.214	-3.016	0.000
H7	-1.193	-1.837	0.881
H8	-1.193	-1.837	-0.881

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5123	2.8202	2.1628	2.1628	1.0905	1.0878	1.0878
C2	1.5123		1.9031	1.0865	1.0865	2.1446	2.1537	2.1537
Br3	2.8202	1.9031		2.4533	2.4533	3.7969	3.0038	3.0038
H4	2.1628	1.0865	2.4533		1.7625	2.5049	2.5071	3.0647
H5	2.1628	1.0865	2.4533	1.7625		2.5049	3.0647	2.5071
H6	1.0905	2.1446	3.7969	2.5049	2.5049		1.7679	1.7679
H7	1.0878	2.1537	3.0038	2.5071	3.0647	1.7679		1.7627
H8	1.0878	2.1537	3.0038	3.0647	2.5071	1.7679	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.809	C1	C2	H4	111.607
C1	C2	H5	111.607	C2	C1	H6	109.910
C2	C1	H7	110.797	C2	C1	H8	110.797
Br3	C2	H4	107.101	Br3	C2	H5	107.101
H4	C2	H5	108.398	H6	C1	H7	108.511
H6	C1	H8	108.511	H7	C1	H8	108.243

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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