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	hartrees
Energy at 0K	-2650.372948
Energy at 298.15K
HF Energy	-2650.238063
Nuclear repulsion energy	163.154835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3007	22.89
2	A'	3140	2991	5.26
3	A'	3077	2931	20.15
4	A'	1525	1452	2.98
5	A'	1516	1443	1.16
6	A'	1442	1373	5.60
7	A'	1312	1250	67.55
8	A'	1097	1045	0.08
9	A'	992	944	14.93
10	A'	566	540	17.87
11	A'	292	278	2.08
12	A"	3213	3060	7.96
13	A"	3177	3025	7.98
14	A"	1512	1440	10.25
15	A"	1289	1228	0.40
16	A"	1061	1010	0.32
17	A"	790	752	3.44
18	A"	266	253	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.042	0.000
C2	0.598	-1.081	0.000
Br3	0.000	0.800	0.000
H4	1.217	-1.182	0.888
H5	1.217	-1.182	-0.888
H6	-0.192	-3.068	0.000
H7	-1.196	-1.906	0.885
H8	-1.196	-1.906	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5158	2.8993	2.1762	2.1762	1.0942	1.0905	1.0905
C2	1.5158		1.9731	1.0876	1.0876	2.1390	2.1640	2.1640
Br3	2.8993	1.9731		2.4897	2.4897	3.8725	3.0877	3.0877
H4	2.1762	1.0876	2.4897		1.7767	2.5167	2.5194	3.0809
H5	2.1762	1.0876	2.4897	1.7767		2.5167	3.0809	2.5194
H6	1.0942	2.1390	3.8725	2.5167	2.5167		1.7720	1.7720
H7	1.0905	2.1640	3.0877	2.5194	3.0809	1.7720		1.7699
H8	1.0905	2.1640	3.0877	3.0809	2.5194	1.7720	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.732	C1	C2	H4	112.382
C1	C2	H5	112.382	C2	C1	H6	109.010
C2	C1	H7	111.215	C2	C1	H8	111.215
Br3	C2	H4	105.163	Br3	C2	H5	105.163
H4	C2	H5	109.537	H6	C1	H7	108.412
H6	C1	H8	108.412	H7	C1	H8	108.495

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

using model chemistry: B2PLYP/6-31+G**

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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Number	Element	Mulliken
1	C	-0.390
2	C	-0.218
3	Br	-0.209
4	H	0.174
5	H	0.174
6	H	0.147
7	H	0.161
8	H	0.161

<r²>	106.833
(<r²>)^1/2	10.336

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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