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	hartrees
Energy at 0K	-2650.914061
Energy at 298.15K
HF Energy	-2650.914061
Nuclear repulsion energy	163.545733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3007	20.34
2	A'	3112	2988	5.82
3	A'	3050	2929	19.53
4	A'	1498	1438	3.60
5	A'	1488	1429	1.44
6	A'	1414	1358	8.28
7	A'	1290	1238	60.55
8	A'	1088	1044	0.11
9	A'	983	944	18.42
10	A'	568	545	16.64
11	A'	289	277	2.22
12	A"	3185	3058	7.73
13	A"	3151	3025	6.53
14	A"	1485	1426	11.71
15	A"	1270	1219	0.61
16	A"	1048	1006	0.13
17	A"	777	746	4.67
18	A"	260	250	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.038	0.000
C2	0.595	-1.074	0.000
Br3	0.000	0.797	0.000
H4	1.218	-1.176	0.889
H5	1.218	-1.176	-0.889
H6	-0.187	-3.066	0.000
H7	-1.197	-1.908	0.887
H8	-1.197	-1.908	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5127	2.8926	2.1755	2.1755	1.0971	1.0932	1.0932
C2	1.5127		1.9633	1.0907	1.0907	2.1400	2.1659	2.1659
Br3	2.8926	1.9633		2.4838	2.4838	3.8679	3.0881	3.0881
H4	2.1755	1.0907	2.4838		1.7783	2.5169	2.5232	3.0853
H5	2.1755	1.0907	2.4838	1.7783		2.5169	3.0853	2.5232
H6	1.0971	2.1400	3.8679	2.5169	2.5169		1.7743	1.7743
H7	1.0932	2.1659	3.0881	2.5232	3.0853	1.7743		1.7731
H8	1.0932	2.1659	3.0881	3.0853	2.5232	1.7743	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.989	C1	C2	H4	112.352
C1	C2	H5	112.352	C2	C1	H6	109.131
C2	C1	H7	111.412	C2	C1	H8	111.412
Br3	C2	H4	105.228	Br3	C2	H5	105.228
H4	C2	H5	109.215	H6	C1	H7	108.202
H6	C1	H8	108.202	H7	C1	H8	108.376

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

using model chemistry: B3PW91/6-31+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	-0.460
2	C	-0.284
3	Br	-0.181
4	H	0.195
5	H	0.195
6	H	0.169
7	H	0.183
8	H	0.183

	x	y	z	Total
	0.492	-2.246	0.000	2.299
CHELPG
AIM
ESP

	x	y	z
x	5.708	-0.179	0.000
y	-0.179	8.195	0.000
z	0.000	0.000	5.426

<r²>	106.262
(<r²>)^1/2	10.308

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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