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	hartrees
Energy at 0K	-2651.502731
Energy at 298.15K
HF Energy	-2651.040208
Nuclear repulsion energy	163.147605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2984	21.01
2	A'	3122	2958	11.83
3	A'	3065	2903	20.04
4	A'	1498	1419	1.52
5	A'	1489	1411	0.66
6	A'	1417	1342	2.04
7	A'	1295	1226	54.92
8	A'	1097	1039	0.05
9	A'	994	942	9.75
10	A'	590	559	12.50
11	A'	292	277	1.44
12	A"	3192	3024	14.83
13	A"	3164	2998	5.33
14	A"	1486	1407	6.90
15	A"	1271	1204	0.43
16	A"	1045	990	0.24
17	A"	775	734	2.95
18	A"	272	258	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	-2.038	0.000
C2	0.602	-1.072	0.000
Br3	0.000	0.797	0.000
H4	1.231	-1.185	0.897
H5	1.231	-1.185	-0.897
H6	-0.200	-3.078	0.000
H7	-1.206	-1.893	0.895
H8	-1.206	-1.893	-0.895

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5243	2.8931	2.1908	2.1908	1.1063	1.1033	1.1033
C2	1.5243		1.9637	1.1010	1.1010	2.1601	2.1781	2.1781
Br3	2.8931	1.9637		2.4998	2.4998	3.8800	3.0809	3.0809
H4	2.1908	1.1010	2.4998		1.7934	2.5361	2.5374	3.1062
H5	2.1908	1.1010	2.4998	1.7934		2.5361	3.1062	2.5374
H6	1.1063	2.1601	3.8800	2.5361	2.5361		1.7936	1.7936
H7	1.1033	2.1781	3.0809	2.5374	3.1062	1.7936		1.7901
H8	1.1033	2.1781	3.0809	3.1062	2.5374	1.7936	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.459	C1	C2	H4	112.124
C1	C2	H5	112.124	C2	C1	H6	109.365
C2	C1	H7	110.958	C2	C1	H8	110.958
Br3	C2	H4	105.845	Br3	C2	H5	105.845
H4	C2	H5	109.065	H6	C1	H7	108.529
H6	C1	H8	108.529	H7	C1	H8	108.434

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

using model chemistry: CCSD/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: CCSD/cc-pVDZ

States and conformations

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