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	hartrees
Energy at 0K	-2651.535092
Energy at 298.15K
HF Energy	-2651.053157
Nuclear repulsion energy	165.125116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	2966	23.83
2	A'	3194	2952	2.95
3	A'	3132	2894	17.13
4	A'	1562	1444	2.20
5	A'	1554	1436	1.74
6	A'	1478	1366	4.28
7	A'	1348	1246	50.54
8	A'	1127	1042	0.23
9	A'	1022	944	12.16
10	A'	619	572	14.49
11	A'	302	279	1.42
12	A"	3263	3015	6.66
13	A"	3223	2978	7.75
14	A"	1551	1433	9.33
15	A"	1321	1221	0.18
16	A"	1089	1007	0.11
17	A"	801	740	2.99
18	A"	271	250	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.018	0.000
C2	0.596	-1.059	0.000
Br3	0.000	0.788	0.000
H4	1.212	-1.168	0.880
H5	1.212	-1.168	-0.880
H6	-0.199	-3.038	0.000
H7	-1.189	-1.878	0.878
H8	-1.189	-1.878	-0.878

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5103	2.8634	2.1624	2.1624	1.0861	1.0830	1.0830
C2	1.5103		1.9412	1.0798	1.0798	2.1323	2.1516	2.1516
Br3	2.8634	1.9412		2.4641	2.4641	3.8313	3.0490	3.0490
H4	2.1624	1.0798	2.4641		1.7600	2.5021	2.5040	3.0598
H5	2.1624	1.0798	2.4641	1.7600		2.5021	3.0598	2.5040
H6	1.0861	2.1323	3.8313	2.5021	2.5021		1.7597	1.7597
H7	1.0830	2.1516	3.0490	2.5040	3.0598	1.7597		1.7570
H8	1.0830	2.1516	3.0490	3.0598	2.5040	1.7597	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.504	C1	C2	H4	112.141
C1	C2	H5	112.141	C2	C1	H6	109.336
C2	C1	H7	111.062	C2	C1	H8	111.062
Br3	C2	H4	105.746	Br3	C2	H5	105.746
H4	C2	H5	109.172	H6	C1	H7	108.441
H6	C1	H8	108.441	H7	C1	H8	108.423

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

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

States and conformations

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