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	hartrees
Energy at 0K	-2649.216440
Energy at 298.15K
HF Energy	-2648.728872
Nuclear repulsion energy	165.884356

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'	3202	3024	9.56	66.40	0.71	0.83
2	A'	3153	2978	7.68	79.93	0.11	0.20
3	A'	3108	2936	10.90	114.44	0.04	0.08
4	A'	1528	1443	1.92	7.89	0.74	0.85
5	A'	1512	1428	1.37	10.74	0.75	0.86
6	A'	1430	1350	4.64	2.97	0.71	0.83
7	A'	1305	1233	39.56	1.89	0.36	0.52
8	A'	1101	1040	0.23	4.02	0.26	0.42
9	A'	1001	946	11.09	3.02	0.73	0.85
10	A'	630	595	8.31	15.01	0.20	0.34
11	A'	299	282	1.17	1.67	0.32	0.49
12	A"	3231	3052	7.03	4.19	0.75	0.86
13	A"	3210	3032	0.63	86.63	0.75	0.86
14	A"	1517	1432	8.24	14.30	0.75	0.86
15	A"	1287	1215	0.37	3.78	0.75	0.86
16	A"	1059	1000	0.06	3.08	0.75	0.86
17	A"	783	740	3.85	0.06	0.75	0.86
18	A"	274	258	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.002	0.000
C2	0.601	-1.044	0.000
Br3	0.000	0.781	0.000
H4	1.224	-1.168	0.884
H5	1.224	-1.168	-0.884
H6	-0.212	-3.032	0.000
H7	-1.196	-1.853	0.883
H8	-1.196	-1.853	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5170	2.8424	2.1710	2.1710	1.0925	1.0898	1.0898
C2	1.5170		1.9219	1.0886	1.0886	2.1480	2.1593	2.1593
Br3	2.8424	1.9219		2.4659	2.4659	3.8197	3.0248	3.0248
H4	2.1710	1.0886	2.4659		1.7685	2.5135	2.5145	3.0736
H5	2.1710	1.0886	2.4659	1.7685		2.5135	3.0736	2.5145
H6	1.0925	2.1480	3.8197	2.5135	2.5135		1.7720	1.7720
H7	1.0898	2.1593	3.0248	2.5145	3.0736	1.7720		1.7667
H8	1.0898	2.1593	3.0248	3.0736	2.5145	1.7720	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.939	C1	C2	H4	111.808
C1	C2	H5	111.808	C2	C1	H6	109.731
C2	C1	H7	110.792	C2	C1	H8	110.792
Br3	C2	H4	106.691	Br3	C2	H5	106.691
H4	C2	H5	108.637	H6	C1	H7	108.583
H6	C1	H8	108.583	H7	C1	H8	108.295

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

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

States and conformations

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