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	hartrees
Energy at 0K	-2651.226704
Energy at 298.15K
HF Energy	-2651.226704
Nuclear repulsion energy	164.174324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3005	19.44
2	A'	3120	2984	6.58
3	A'	3060	2927	19.33
4	A'	1497	1432	3.50
5	A'	1487	1423	1.32
6	A'	1412	1351	7.95
7	A'	1288	1232	60.04
8	A'	1090	1043	0.06
9	A'	984	942	17.41
10	A'	574	549	16.40
11	A'	287	275	2.10
12	A"	3192	3053	7.76
13	A"	3159	3022	6.27
14	A"	1484	1420	11.67
15	A"	1268	1213	0.55
16	A"	1047	1001	0.15
17	A"	775	741	4.37
18	A"	262	250	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.029	0.000
C2	0.594	-1.068	0.000
Br3	0.000	0.794	0.000
H4	1.217	-1.172	0.887
H5	1.217	-1.172	-0.887
H6	-0.190	-3.056	0.000
H7	-1.195	-1.896	0.885
H8	-1.195	-1.896	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5095	2.8796	2.1710	2.1710	1.0950	1.0914	1.0914
C2	1.5095		1.9542	1.0889	1.0889	2.1368	2.1606	2.1606
Br3	2.8796	1.9542		2.4761	2.4761	3.8542	3.0731	3.0731
H4	2.1710	1.0889	2.4761		1.7749	2.5128	2.5174	3.0788
H5	2.1710	1.0889	2.4761	1.7749		2.5128	3.0788	2.5174
H6	1.0950	2.1368	3.8542	2.5128	2.5128		1.7716	1.7716
H7	1.0914	2.1606	3.0731	2.5174	3.0788	1.7716		1.7700
H8	1.0914	2.1606	3.0731	3.0788	2.5174	1.7716	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.838	C1	C2	H4	112.332
C1	C2	H5	112.332	C2	C1	H6	109.223
C2	C1	H7	111.329	C2	C1	H8	111.329
Br3	C2	H4	105.350	Br3	C2	H5	105.350
H4	C2	H5	109.178	H6	C1	H7	108.249
H6	C1	H8	108.249	H7	C1	H8	108.361

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

using model chemistry: B1B95/6-31+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	-0.453
2	C	-0.283
3	Br	-0.171
4	H	0.192
5	H	0.192
6	H	0.165
7	H	0.179
8	H	0.179

	x	y	z	Total
	0.491	-2.206	0.000	2.260
CHELPG
AIM
ESP

	x	y	z
x	5.721	-0.174	0.000
y	-0.174	8.178	0.000
z	0.000	0.000	5.435

<r²>	105.574
(<r²>)^1/2	10.275

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

using model chemistry: B1B95/6-31+G**

States and conformations

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