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	hartrees
Energy at 0K	-2651.530993
Energy at 298.15K
HF Energy	-2651.047119
Nuclear repulsion energy	163.250213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3020	24.23
2	A'	3113	3003	6.84
3	A'	3049	2941	19.21
4	A'	1491	1438	1.34
5	A'	1481	1429	0.87
6	A'	1412	1361	3.56
7	A'	1297	1251	48.79
8	A'	1094	1056	0.03
9	A'	990	954	10.62
10	A'	594	573	11.93
11	A'	293	283	1.33
12	A"	3182	3069	9.25
13	A"	3147	3035	8.46
14	A"	1480	1428	7.90
15	A"	1269	1224	0.21
16	A"	1047	1010	0.18
17	A"	772	745	2.37
18	A"	260	251	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	-2.035	0.000
C2	0.605	-1.073	0.000
Br3	0.000	0.796	0.000
H4	1.229	-1.182	0.897
H5	1.229	-1.182	-0.897
H6	-0.205	-3.075	0.000
H7	-1.205	-1.888	0.894
H8	-1.205	-1.888	-0.894

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5254	2.8895	2.1911	2.1911	1.1047	1.1016	1.1016
C2	1.5254		1.9642	1.0985	1.0985	2.1597	2.1772	2.1772
Br3	2.8895	1.9642		2.4961	2.4961	3.8762	3.0749	3.0749
H4	2.1911	1.0985	2.4961		1.7941	2.5385	2.5347	3.1037
H5	2.1911	1.0985	2.4961	1.7941		2.5385	3.1037	2.5347
H6	1.1047	2.1597	3.8762	2.5385	2.5385		1.7910	1.7910
H7	1.1016	2.1772	3.0749	2.5347	3.1037	1.7910		1.7882
H8	1.1016	2.1772	3.0749	3.1037	2.5347	1.7910	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.174	C1	C2	H4	112.216
C1	C2	H5	112.216	C2	C1	H6	109.359
C2	C1	H7	110.917	C2	C1	H8	110.917
Br3	C2	H4	105.673	Br3	C2	H5	105.673
H4	C2	H5	109.489	H6	C1	H7	108.533
H6	C1	H8	108.533	H7	C1	H8	108.515

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

using model chemistry: CCD/aug-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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All results from a given calculation for C2H5Br (Ethyl bromide)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

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