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	hartrees
Energy at 0K	-2650.487610
Energy at 298.15K
HF Energy	-2650.487610
Nuclear repulsion energy	164.135672

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'	3152	3008	17.91	71.68	0.66	0.80
2	A'	3128	2985	7.22	110.58	0.16	0.27
3	A'	3067	2927	16.71	148.09	0.06	0.11
4	A'	1509	1440	2.70	12.24	0.74	0.85
5	A'	1496	1428	0.97	11.70	0.74	0.85
6	A'	1419	1355	6.56	7.02	0.68	0.81
7	A'	1285	1227	54.65	3.12	0.64	0.78
8	A'	1097	1047	0.14	4.34	0.46	0.63
9	A'	988	943	16.06	3.94	0.70	0.83
10	A'	582	555	14.93	17.42	0.26	0.41
11	A'	289	276	2.42	2.19	0.40	0.57
12	A"	3203	3056	9.42	26.63	0.75	0.86
13	A"	3169	3024	5.30	86.24	0.75	0.86
14	A"	1494	1425	9.39	18.28	0.75	0.86
15	A"	1273	1215	0.57	5.13	0.75	0.86
16	A"	1039	991	0.02	5.66	0.75	0.86
17	A"	773	738	4.99	0.31	0.75	0.86
18	A"	264	252	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.023	0.000
C2	0.600	-1.072	0.000
Br3	0.000	0.792	0.000
H4	1.222	-1.175	0.889
H5	1.222	-1.175	-0.889
H6	-0.209	-3.057	0.000
H7	-1.197	-1.878	0.885
H8	-1.197	-1.878	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5100	2.8730	2.1756	2.1756	1.0961	1.0926	1.0926
C2	1.5100		1.9588	1.0901	1.0901	2.1428	2.1590	2.1590
Br3	2.8730	1.9588		2.4806	2.4806	3.8546	3.0570	3.0570
H4	2.1756	1.0901	2.4806		1.7784	2.5258	2.5191	3.0813
H5	2.1756	1.0901	2.4806	1.7784		2.5258	3.0813	2.5191
H6	1.0961	2.1428	3.8546	2.5258	2.5258		1.7748	1.7748
H7	1.0926	2.1590	3.0570	2.5191	3.0813	1.7748		1.7705
H8	1.0926	2.1590	3.0570	3.0813	2.5191	1.7748	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.180	C1	C2	H4	112.598
C1	C2	H5	112.598	C2	C1	H6	109.596
C2	C1	H7	111.091	C2	C1	H8	111.091
Br3	C2	H4	105.324	Br3	C2	H5	105.324
H4	C2	H5	109.322	H6	C1	H7	108.366
H6	C1	H8	108.366	H7	C1	H8	108.245

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

using model chemistry: HSEh1PBE/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	-0.389
2	C	-0.268
3	Br	-0.151
4	H	0.178
5	H	0.178
6	H	0.140
7	H	0.156
8	H	0.156

	x	y	z	Total
	0.460	-2.092	0.000	2.142
CHELPG
AIM
ESP

	x	y	z
x	4.921	-0.224	0.000
y	-0.224	7.414	0.000
z	0.000	0.000	4.657

<r²>	105.042
(<r²>)^1/2	10.249

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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