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	hartrees
Energy at 0K	-2640.983148
Energy at 298.15K
HF Energy	-2640.983148
Nuclear repulsion energy	164.116405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	2994	17.38
2	A'	3131	2973	4.70
3	A'	3076	2921	14.16
4	A'	1566	1487	5.05
5	A'	1538	1460	4.97
6	A'	1468	1394	12.35
7	A'	1317	1251	41.60
8	A'	1098	1043	3.56
9	A'	997	946	15.20
10	A'	601	571	10.97
11	A'	291	276	2.09
12	A"	3204	3042	8.87
13	A"	3168	3008	3.88
14	A"	1554	1476	12.90
15	A"	1309	1243	0.97
16	A"	1069	1015	0.01
17	A"	799	759	8.60
18	A"	261	248	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.582	-2.017	0.000
C2	0.611	-1.070	0.000
Br3	0.000	0.790	0.000
H4	1.227	-1.186	0.892
H5	1.227	-1.186	-0.892
H6	-0.230	-3.055	0.000
H7	-1.199	-1.855	0.887
H8	-1.199	-1.855	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5234	2.8665	2.1814	2.1814	1.0965	1.0927	1.0927
C2	1.5234		1.9582	1.0901	1.0901	2.1561	2.1639	2.1639
Br3	2.8665	1.9582		2.4914	2.4914	3.8521	3.0372	3.0372
H4	2.1814	1.0901	2.4914		1.7846	2.5323	2.5166	3.0823
H5	2.1814	1.0901	2.4914	1.7846		2.5323	3.0823	2.5166
H6	1.0965	2.1561	3.8521	2.5323	2.5323		1.7791	1.7791
H7	1.0927	2.1639	3.0372	2.5166	3.0823	1.7791		1.7749
H8	1.0927	2.1639	3.0372	3.0823	2.5166	1.7791	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.213	C1	C2	H4	112.095
C1	C2	H5	112.095	C2	C1	H6	109.695
C2	C1	H7	110.532	C2	C1	H8	110.532
Br3	C2	H4	106.107	Br3	C2	H5	106.107
H4	C2	H5	109.883	H6	C1	H7	108.714
H6	C1	H8	108.714	H7	C1	H8	108.606

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

using model chemistry: mPW1PW91/3-21G*

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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Number	Element	Mulliken
1	C	-0.640
2	C	-0.501
3	Br	-0.083
4	H	0.262
5	H	0.262
6	H	0.224
7	H	0.239
8	H	0.239

	x	y	z	Total
	0.433	-1.914	0.000	1.962
CHELPG
AIM
ESP

	x	y	z
x	4.418	-0.286	0.000
y	-0.286	6.884	0.000
z	0.000	0.000	4.161

<r²>	104.750
(<r²>)^1/2	10.235

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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