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	hartrees
Energy at 0K	-2639.986542
Energy at 298.15K
HF Energy	-2639.910499
Nuclear repulsion energy	161.255789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3006	24.28
2	A'	3142	2992	0.67
3	A'	3078	2931	13.91
4	A'	1586	1510	3.98
5	A'	1555	1480	4.74
6	A'	1488	1417	6.55
7	A'	1334	1270	54.73
8	A'	1099	1046	2.81
9	A'	993	946	14.62
10	A'	570	542	13.00
11	A'	289	275	2.07
12	A"	3219	3064	11.02
13	A"	3167	3015	8.07
14	A"	1574	1498	8.82
15	A"	1327	1263	0.81
16	A"	1072	1020	0.03
17	A"	799	760	7.15
18	A"	260	248	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.582	-2.060	0.000
C2	0.611	-1.107	0.000
Br3	0.000	0.810	0.000
H4	1.224	-1.216	0.891
H5	1.224	-1.216	-0.891
H6	-0.220	-3.094	0.000
H7	-1.200	-1.906	0.886
H8	-1.200	-1.906	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5264	2.9281	2.1836	2.1836	1.0955	1.0915	1.0915
C2	1.5264		2.0116	1.0872	1.0872	2.1535	2.1683	2.1683
Br3	2.9281	2.0116		2.5289	2.5289	3.9099	3.0983	3.0983
H4	2.1836	1.0872	2.5289		1.7815	2.5311	2.5205	3.0840
H5	2.1836	1.0872	2.5289	1.7815		2.5311	3.0840	2.5205
H6	1.0955	2.1535	3.9099	2.5311	2.5311		1.7770	1.7770
H7	1.0915	2.1683	3.0983	2.5205	3.0840	1.7770		1.7728
H8	1.0915	2.1683	3.0983	3.0840	2.5205	1.7770	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.963	C1	C2	H4	112.239
C1	C2	H5	112.239	C2	C1	H6	109.340
C2	C1	H7	110.740	C2	C1	H8	110.740
Br3	C2	H4	105.472	Br3	C2	H5	105.472
H4	C2	H5	110.033	H6	C1	H7	108.688
H6	C1	H8	108.688	H7	C1	H8	108.593

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

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

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