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	hartrees
Energy at 0K	-2651.548695
Energy at 298.15K
HF Energy	-2651.047193
Nuclear repulsion energy	163.276698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3129	26.52
2	A'	3114	3114	5.35
3	A'	3048	3048	20.22
4	A'	1491	1491	1.28
5	A'	1480	1480	0.83
6	A'	1411	1411	3.51
7	A'	1290	1290	50.05
8	A'	1094	1094	0.03
9	A'	988	988	10.53
10	A'	585	585	13.11
11	A'	293	293	1.42
12	A"	3183	3183	9.02
13	A"	3145	3145	9.14
14	A"	1481	1481	7.89
15	A"	1267	1267	0.20
16	A"	1043	1043	0.18
17	A"	771	771	2.33
18	A"	259	259	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	-2.032	0.000
C2	0.606	-1.075	0.000
Br3	0.000	0.796	0.000
H4	1.229	-1.183	0.897
H5	1.229	-1.183	-0.897
H6	-0.210	-3.073	0.000
H7	-1.205	-1.883	0.894
H8	-1.205	-1.883	-0.894

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5240	2.8869	2.1905	2.1905	1.1041	1.1009	1.1009
C2	1.5240		1.9662	1.0977	1.0977	2.1582	2.1749	2.1749
Br3	2.8869	1.9662		2.4961	2.4961	3.8742	3.0698	3.0698
H4	2.1905	1.0977	2.4961		1.7943	2.5394	2.5327	3.1018
H5	2.1905	1.0977	2.4961	1.7943		2.5394	3.1018	2.5327
H6	1.1041	2.1582	3.8742	2.5394	2.5394		1.7902	1.7902
H7	1.1009	2.1749	3.0698	2.5327	3.1018	1.7902		1.7873
H8	1.1009	2.1749	3.0698	3.1018	2.5327	1.7902	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.978	C1	C2	H4	112.325
C1	C2	H5	112.325	C2	C1	H6	109.375
C2	C1	H7	110.876	C2	C1	H8	110.876
Br3	C2	H4	105.581	Br3	C2	H5	105.581
H4	C2	H5	109.627	H6	C1	H7	108.561
H6	C1	H8	108.561	H7	C1	H8	108.530

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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