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	hartrees
Energy at 0K	-2651.652984
Energy at 298.15K
HF Energy	-2651.089593
Nuclear repulsion energy	163.641685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3005	33.55
2	A'	3133	2993	1.64
3	A'	3067	2930	20.60
4	A'	1520	1452	1.74
5	A'	1513	1445	0.72
6	A'	1452	1387	2.66
7	A'	1327	1268	64.03
8	A'	1103	1053	0.00
9	A'	996	952	9.59
10	A'	586	560	14.35
11	A'	292	279	1.48
12	A"	3203	3060	11.98
13	A"	3159	3018	10.37
14	A"	1510	1442	7.04
15	A"	1291	1233	0.42
16	A"	1061	1014	0.53
17	A"	789	754	2.08
18	A"	274	262	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.034	0.000
C2	0.600	-1.075	0.000
Br3	0.000	0.796	0.000
H4	1.218	-1.184	0.887
H5	1.218	-1.184	-0.887
H6	-0.199	-3.061	0.000
H7	-1.196	-1.892	0.884
H8	-1.196	-1.892	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5159	2.8875	2.1725	2.1725	1.0936	1.0903	1.0903
C2	1.5159		1.9648	1.0867	1.0867	2.1408	2.1622	2.1622
Br3	2.8875	1.9648		2.4886	2.4886	3.8623	3.0724	3.0724
H4	2.1725	1.0867	2.4886		1.7741	2.5132	2.5154	3.0766
H5	2.1725	1.0867	2.4886	1.7741		2.5132	3.0766	2.5154
H6	1.0936	2.1408	3.8623	2.5132	2.5132		1.7725	1.7725
H7	1.0903	2.1622	3.0724	2.5154	3.0766	1.7725		1.7689
H8	1.0903	2.1622	3.0724	3.0766	2.5154	1.7725	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.461	C1	C2	H4	112.128
C1	C2	H5	112.128	C2	C1	H6	109.180
C2	C1	H7	111.071	C2	C1	H8	111.071
Br3	C2	H4	105.648	Br3	C2	H5	105.648
H4	C2	H5	109.434	H6	C1	H7	108.512
H6	C1	H8	108.512	H7	C1	H8	108.423

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

using model chemistry: QCISD/TZVP

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: QCISD/TZVP

States and conformations

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