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	hartrees
Energy at 0K	-2651.500368
Energy at 298.15K
HF Energy	-2651.040215
Nuclear repulsion energy	163.360628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3022	19.49
2	A'	3127	2991	12.60
3	A'	3072	2939	19.09
4	A'	1500	1435	1.59
5	A'	1492	1427	0.69
6	A'	1420	1358	2.22
7	A'	1302	1245	52.68
8	A'	1099	1051	0.06
9	A'	997	954	9.51
10	A'	601	575	10.82
11	A'	294	281	1.31
12	A"	3198	3059	15.47
13	A"	3172	3035	4.20
14	A"	1488	1423	7.00
15	A"	1275	1219	0.45
16	A"	1049	1003	0.23
17	A"	776	742	3.01
18	A"	272	260	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	-2.036	0.000
C2	0.601	-1.068	0.000
Br3	0.000	0.796	0.000
H4	1.231	-1.184	0.896
H5	1.231	-1.184	-0.896
H6	-0.198	-3.076	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		1.5245	2.8903	2.1897	2.1897	1.1059	1.1030	1.1030
C2	1.5245		1.9586	1.1009	1.1009	2.1607	2.1782	2.1782
Br3	2.8903	1.9586		2.4971	2.4971	3.8765	3.0793	3.0793
H4	2.1897	1.1009	2.4971		1.7918	2.5345	2.5371	3.1053
H5	2.1897	1.1009	2.4971	1.7918		2.5345	3.1053	2.5371
H6	1.1059	2.1607	3.8765	2.5345	2.5345		1.7928	1.7928
H7	1.1030	2.1782	3.0793	2.5371	3.1053	1.7928		1.7893
H8	1.1030	2.1782	3.0793	3.1053	2.5371	1.7928	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.544	C1	C2	H4	112.023
C1	C2	H5	112.023	C2	C1	H6	109.425
C2	C1	H7	110.967	C2	C1	H8	110.967
Br3	C2	H4	105.980	Br3	C2	H5	105.980
H4	C2	H5	108.933	H6	C1	H7	108.504
H6	C1	H8	108.504	H7	C1	H8	108.403

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

using model chemistry: CCD/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/cc-pVDZ

States and conformations

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