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	hartrees
Energy at 0K	-2650.811392
Energy at 298.15K
HF Energy	-2650.811392
Nuclear repulsion energy	162.544339

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'	3175	3175	20.97	64.23	0.15	0.26
2	A'	3162	3162	0.26	131.59	0.41	0.58
3	A'	3089	3089	13.43	146.24	0.05	0.10
4	A'	1547	1547	6.30	18.15	0.73	0.85
5	A'	1531	1531	3.53	15.94	0.75	0.86
6	A'	1473	1473	11.33	7.38	0.68	0.81
7	A'	1319	1319	50.97	5.12	0.67	0.80
8	A'	1120	1120	0.79	7.70	0.58	0.73
9	A'	1020	1020	18.57	5.68	0.75	0.85
10	A'	559	559	21.35	21.50	0.32	0.49
11	A'	298	298	3.29	3.49	0.53	0.70
12	A"	3243	3243	7.46	44.44	0.75	0.86
13	A"	3187	3187	7.90	77.73	0.75	0.86
14	A"	1535	1535	12.26	23.01	0.75	0.86
15	A"	1301	1301	1.08	8.93	0.75	0.86
16	A"	1060	1060	0.01	11.57	0.75	0.86
17	A"	799	799	6.63	1.43	0.75	0.86
18	A"	262	262	0.01	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.584	-2.026	0.000
C2	0.617	-1.105	0.000
Br3	0.000	0.799	0.000
H4	1.230	-1.202	0.893
H5	1.230	-1.202	-0.893
H6	-0.251	-3.069	0.000
H7	-1.202	-1.860	0.885
H8	-1.202	-1.860	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5135	2.8853	2.1833	2.1833	1.0949	1.0920	1.0920
C2	1.5135		2.0014	1.0874	1.0874	2.1476	2.1590	2.1590
Br3	2.8853	2.0014		2.5128	2.5128	3.8768	3.0499	3.0499
H4	2.1833	1.0874	2.5128		1.7853	2.5451	2.5195	3.0834
H5	2.1833	1.0874	2.5128	1.7853		2.5451	3.0834	2.5195
H6	1.0949	2.1476	3.8768	2.5451	2.5451		1.7745	1.7745
H7	1.0920	2.1590	3.0499	2.5195	3.0834	1.7745		1.7697
H8	1.0920	2.1590	3.0499	3.0834	2.5195	1.7745	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	109.566	C1	C2	H4	113.145
C1	C2	H5	113.145	C2	C1	H6	109.802
C2	C1	H7	110.881	C2	C1	H8	110.881
Br3	C2	H4	104.995	Br3	C2	H5	104.995
H4	C2	H5	110.348	H6	C1	H7	108.474
H6	C1	H8	108.474	H7	C1	H8	108.254

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

using model chemistry: M06-2X/6-31G

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	-0.422
2	C	-0.520
3	Br	-0.023
4	H	0.220
5	H	0.220
6	H	0.167
7	H	0.179
8	H	0.179

	x	y	z	Total
	0.552	-2.422	0.000	2.484
CHELPG
AIM
ESP

	x	y	z
x	3.887	-0.552	0.000
y	-0.552	7.053	0.000
z	0.000	0.000	3.572

<r²>	106.628
(<r²>)^1/2	10.326

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

using model chemistry: M06-2X/6-31G

States and conformations

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