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	hartrees
Energy at 0K	-2624.292708
Energy at 298.15K
HF Energy	-2624.292708
Nuclear repulsion energy	162.860957

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'	3480	3480	0.57	38.23	0.73	0.84
2	A'	3337	3337	2.70	35.72	0.15	0.27
3	A'	3319	3319	0.69	56.79	0.02	0.03
4	A'	1691	1691	1.23	8.47	0.74	0.85
5	A'	1656	1656	1.22	20.47	0.75	0.86
6	A'	1572	1572	0.27	6.67	0.64	0.78
7	A'	1421	1421	39.85	2.04	0.55	0.71
8	A'	1154	1154	2.86	4.92	0.55	0.71
9	A'	1067	1067	7.79	4.68	0.72	0.84
10	A'	687	687	4.55	12.53	0.30	0.46
11	A'	295	295	1.05	2.20	0.54	0.70
12	A"	3496	3496	1.13	16.10	0.75	0.86
13	A"	3448	3448	1.48	41.17	0.75	0.86
14	A"	1682	1682	2.90	17.50	0.75	0.86
15	A"	1380	1380	0.06	12.16	0.75	0.86
16	A"	1133	1133	1.32	5.26	0.75	0.86
17	A"	822	822	3.33	0.46	0.75	0.86
18	A"	237	237	0.07	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	-2.061	0.000
C2	0.600	-1.048	0.000
Br3	0.000	0.800	0.000
H4	1.232	-1.202	0.894
H5	1.232	-1.202	-0.894
H6	-0.178	-3.089	0.000
H7	-1.207	-1.929	0.895
H8	-1.207	-1.929	-0.895

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5539	2.9189	2.1939	2.1939	1.1033	1.1016	1.1016
C2	1.5539		1.9435	1.1056	1.1056	2.1843	2.2011	2.2011
Br3	2.9189	1.9435		2.5153	2.5153	3.8933	3.1160	3.1160
H4	2.1939	1.1056	2.5153		1.7888	2.5195	2.5451	3.1111
H5	2.1939	1.1056	2.5153	1.7888		2.5195	3.1111	2.5451
H6	1.1033	2.1843	3.8933	2.5195	2.5195		1.7900	1.7900
H7	1.1016	2.2011	3.1160	2.5451	3.1111	1.7900		1.7896
H8	1.1016	2.2011	3.1160	3.1111	2.5451	1.7900	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	112.674	C1	C2	H4	110.023
C1	C2	H5	110.023	C2	C1	H6	109.404
C2	C1	H7	110.819	C2	C1	H8	110.819
Br3	C2	H4	107.994	Br3	C2	H5	107.994
H4	C2	H5	107.990	H6	C1	H7	108.548
H6	C1	H8	108.548	H7	C1	H8	108.641

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

using model chemistry: TPSSh/STO-3G

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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Number	Element	Mulliken
1	C	-0.200
2	C	-0.166
3	Br	-0.036
4	H	0.086
5	H	0.086
6	H	0.075
7	H	0.077
8	H	0.077

	x	y	z	Total
	0.378	-1.529	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	1.845	-0.414	0.000
y	-0.414	3.744	0.000
z	0.000	0.000	1.680

<r²>	105.836
(<r²>)^1/2	10.288

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

using model chemistry: TPSSh/STO-3G

States and conformations

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