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	hartrees
Energy at 0K	-2652.058813
Energy at 298.15K
HF Energy	-2651.053044
Nuclear repulsion energy	164.857759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3145	22.40
2	A'	3127	3127	4.50
3	A'	3069	3069	17.48
4	A'	1528	1528	2.15
5	A'	1518	1518	1.58
6	A'	1443	1443	4.30
7	A'	1314	1314	45.52
8	A'	1105	1105	0.10
9	A'	1003	1003	11.40
10	A'	606	606	11.94
11	A'	295	295	1.27
12	A"	3193	3193	7.77
13	A"	3157	3157	6.92
14	A"	1516	1516	9.05
15	A"	1290	1290	0.19
16	A"	1064	1064	0.13
17	A"	785	785	2.87
18	A"	269	269	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.017	0.000
C2	0.598	-1.061	0.000
Br3	0.000	0.789	0.000
H4	1.217	-1.171	0.884
H5	1.217	-1.171	-0.884
H6	-0.204	-3.044	0.000
H7	-1.193	-1.875	0.882
H8	-1.193	-1.875	-0.882

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5117	2.8641	2.1683	2.1683	1.0908	1.0877	1.0877
C2	1.5117		1.9447	1.0849	1.0849	2.1385	2.1560	2.1560
Br3	2.8641	1.9447		2.4709	2.4709	3.8382	3.0490	3.0490
H4	2.1683	1.0849	2.4709		1.7685	2.5115	2.5107	3.0698
H5	2.1683	1.0849	2.4709	1.7685		2.5115	3.0698	2.5107
H6	1.0908	2.1385	3.8382	2.5115	2.5115		1.7673	1.7673
H7	1.0877	2.1560	3.0490	2.5107	3.0698	1.7673		1.7643
H8	1.0877	2.1560	3.0490	3.0698	2.5107	1.7673	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.304	C1	C2	H4	112.207
C1	C2	H5	112.207	C2	C1	H6	109.448
C2	C1	H7	111.029	C2	C1	H8	111.029
Br3	C2	H4	105.768	Br3	C2	H5	105.768
H4	C2	H5	109.193	H6	C1	H7	108.434
H6	C1	H8	108.434	H7	C1	H8	108.390

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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