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	hartrees
Energy at 0K	-2653.289237
Energy at 298.15K
HF Energy	-2653.289237
Nuclear repulsion energy	162.950238

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'	3104	3104	35.04	64.58	0.21	0.34
2	A'	3091	3091	0.11	141.80	0.32	0.49
3	A'	3027	3027	22.76	185.96	0.08	0.15
4	A'	1514	1514	2.22	8.76	0.75	0.86
5	A'	1498	1498	0.92	9.79	0.73	0.84
6	A'	1419	1419	3.44	3.75	0.72	0.84
7	A'	1279	1279	64.25	4.09	0.66	0.79
8	A'	1079	1079	0.06	4.23	0.43	0.60
9	A'	971	971	17.60	4.73	0.74	0.85
10	A'	555	555	18.82	19.08	0.26	0.42
11	A'	277	277	2.53	2.51	0.50	0.67
12	A"	3163	3163	14.85	33.41	0.75	0.86
13	A"	3120	3120	10.48	88.85	0.75	0.86
14	A"	1497	1497	8.58	11.16	0.75	0.86
15	A"	1269	1269	0.63	3.07	0.75	0.86
16	A"	1033	1033	0.30	5.44	0.75	0.86
17	A"	770	770	4.52	0.25	0.75	0.86
18	A"	260	260	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.043	0.000
C2	0.600	-1.085	0.000
Br3	0.000	0.800	0.000
H4	1.219	-1.179	0.890
H5	1.219	-1.179	-0.890
H6	-0.196	-3.071	0.000
H7	-1.197	-1.905	0.887
H8	-1.197	-1.905	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5164	2.9004	2.1812	2.1812	1.0964	1.0918	1.0918
C2	1.5164		1.9782	1.0883	1.0883	2.1405	2.1658	2.1658
Br3	2.9004	1.9782		2.4894	2.4894	3.8766	3.0885	3.0885
H4	2.1812	1.0883	2.4894		1.7805	2.5251	2.5230	3.0860
H5	2.1812	1.0883	2.4894	1.7805		2.5251	3.0860	2.5230
H6	1.0964	2.1405	3.8766	2.5251	2.5251		1.7742	1.7742
H7	1.0918	2.1658	3.0885	2.5230	3.0860	1.7742		1.7733
H8	1.0918	2.1658	3.0885	3.0860	2.5230	1.7742	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.506	C1	C2	H4	112.698
C1	C2	H5	112.698	C2	C1	H6	108.955
C2	C1	H7	111.236	C2	C1	H8	111.236
Br3	C2	H4	104.795	Br3	C2	H5	104.795
H4	C2	H5	109.778	H6	C1	H7	108.358
H6	C1	H8	108.358	H7	C1	H8	108.611

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

using model chemistry: TPSSh/6-311G**

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	-0.294
2	C	-0.321
3	Br	-0.109
4	H	0.169
5	H	0.169
6	H	0.118
7	H	0.134
8	H	0.134

	x	y	z	Total
	0.488	-2.211	0.000	2.265
CHELPG
AIM
ESP

	x	y	z
x	4.976	-0.241	0.000
y	-0.241	8.034	0.000
z	0.000	0.000	4.530

<r²>	106.712
(<r²>)^1/2	10.330

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

using model chemistry: TPSSh/6-311G**

States and conformations

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