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	hartrees
Energy at 0K	-2652.860640
Energy at 298.15K
HF Energy	-2652.860640
Nuclear repulsion energy	162.340939

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'	3050	3050	18.35	80.86	0.65	0.79
2	A'	3027	3027	6.69	138.32	0.09	0.17
3	A'	2968	2968	18.25	249.84	0.06	0.11
4	A'	1422	1422	2.34	3.80	0.75	0.86
5	A'	1404	1404	0.86	4.65	0.74	0.85
6	A'	1333	1333	6.91	3.30	0.53	0.70
7	A'	1206	1206	46.81	6.93	0.25	0.41
8	A'	1054	1054	0.81	3.43	0.17	0.30
9	A'	940	940	18.45	4.12	0.46	0.63
10	A'	547	547	15.30	19.44	0.16	0.28
11	A'	278	278	2.35	3.03	0.25	0.40
12	A"	3101	3101	8.92	25.96	0.75	0.86
13	A"	3069	3069	5.63	83.14	0.75	0.86
14	A"	1404	1404	10.16	5.86	0.75	0.86
15	A"	1206	1206	0.32	0.70	0.75	0.86
16	A"	986	986	0.02	1.46	0.75	0.86
17	A"	742	742	3.88	0.01	0.75	0.86
18	A"	249	249	0.00	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.047	0.000
C2	0.600	-1.088	0.000
Br3	0.000	0.802	0.000
H4	1.228	-1.187	0.900
H5	1.228	-1.187	-0.900
H6	-0.192	-3.087	0.000
H7	-1.206	-1.911	0.896
H8	-1.206	-1.911	-0.896

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5168	2.9066	2.1915	2.1915	1.1083	1.1039	1.1039
C2	1.5168		1.9831	1.1020	1.1020	2.1501	2.1771	2.1771
Br3	2.9066	1.9831		2.5053	2.5053	3.8938	3.1011	3.1011
H4	2.1915	1.1020	2.5053		1.7995	2.5370	2.5393	3.1102
H5	2.1915	1.1020	2.5053	1.7995		2.5370	3.1102	2.5393
H6	1.1083	2.1501	3.8938	2.5370	2.5370		1.7923	1.7923
H7	1.1039	2.1771	3.1011	2.5393	3.1102	1.7923		1.7923
H8	1.1039	2.1771	3.1011	3.1102	2.5393	1.7923	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.599	C1	C2	H4	112.646
C1	C2	H5	112.646	C2	C1	H6	108.985
C2	C1	H7	111.373	C2	C1	H8	111.373
Br3	C2	H4	104.972	Br3	C2	H5	104.972
H4	C2	H5	109.463	H6	C1	H7	108.234
H6	C1	H8	108.234	H7	C1	H8	108.543

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

using model chemistry: PBEPBE/daug-cc-pVDZ

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	0.838
2	C	0.434
3	Br	0.252
4	H	-0.408
5	H	-0.408
6	H	-0.368
7	H	-0.170
8	H	-0.170

	x	y	z	Total
	0.441	-2.146	0.000	2.191
CHELPG
AIM
ESP

	x	y	z
x	7.114	0.014	0.000
y	0.014	9.640	0.000
z	0.000	0.000	6.680

<r²>	107.578
(<r²>)^1/2	10.372

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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