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	hartrees
Energy at 0K	-2652.821019
Energy at 298.15K
HF Energy	-2652.687205
Nuclear repulsion energy	163.261025

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'	3137	3137	33.27	63.08	0.44	0.61
2	A'	3123	3123	2.84	130.32	0.25	0.41
3	A'	3061	3061	21.89	157.39	0.07	0.13
4	A'	1534	1534	3.34	8.11	0.75	0.86
5	A'	1519	1519	1.63	11.90	0.72	0.84
6	A'	1444	1444	6.60	3.30	0.75	0.86
7	A'	1314	1314	61.75	3.94	0.65	0.79
8	A'	1098	1098	0.30	4.06	0.41	0.58
9	A'	990	990	15.51	5.01	0.74	0.85
10	A'	571	571	16.61	19.48	0.27	0.43
11	A'	290	290	2.03	2.45	0.49	0.66
12	A"	3191	3191	15.24	30.61	0.75	0.86
13	A"	3154	3154	9.35	89.15	0.75	0.86
14	A"	1520	1520	10.74	11.69	0.75	0.86
15	A"	1292	1292	0.89	3.57	0.75	0.86
16	A"	1061	1061	0.55	5.56	0.75	0.86
17	A"	788	788	5.02	0.25	0.75	0.86
18	A"	270	270	0.01	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.039	0.000
C2	0.599	-1.080	0.000
Br3	0.000	0.799	0.000
H4	1.220	-1.185	0.886
H5	1.220	-1.185	-0.886
H6	-0.200	-3.067	0.000
H7	-1.197	-1.902	0.884
H8	-1.197	-1.902	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5154	2.8952	2.1750	2.1750	1.0940	1.0900	1.0900
C2	1.5154		1.9718	1.0870	1.0870	2.1423	2.1643	2.1643
Br3	2.8952	1.9718		2.4921	2.4921	3.8712	3.0837	3.0837
H4	2.1750	1.0870	2.4921		1.7725	2.5185	2.5209	3.0802
H5	2.1750	1.0870	2.4921	1.7725		2.5185	3.0802	2.5209
H6	1.0940	2.1423	3.8712	2.5185	2.5185		1.7697	1.7697
H7	1.0900	2.1643	3.0837	2.5209	3.0802	1.7697		1.7673
H8	1.0900	2.1643	3.0837	3.0802	2.5209	1.7697	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.580	C1	C2	H4	112.351
C1	C2	H5	112.351	C2	C1	H6	109.309
C2	C1	H7	111.302	C2	C1	H8	111.302
Br3	C2	H4	105.439	Br3	C2	H5	105.439
H4	C2	H5	109.233	H6	C1	H7	108.250
H6	C1	H8	108.250	H7	C1	H8	108.329

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

using model chemistry: B2PLYP/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	-0.617
2	C	-0.496
3	Br	-0.077
4	H	0.254
5	H	0.254
6	H	0.218
7	H	0.231
8	H	0.231

	x	y	z	Total
	0.495	-2.137	0.000	2.193
CHELPG
AIM
ESP

	x	y	z
x	4.844	-0.287	-0.000
y	-0.287	7.790	-0.001
z	-0.000	-0.001	4.437

<r²>	106.674
(<r²>)^1/2	10.328

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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