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	hartrees
Energy at 0K	-2653.347374
Energy at 298.15K
HF Energy	-2653.347374
Nuclear repulsion energy	163.519947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3000	32.59
2	A'	3102	2986	2.67
3	A'	3040	2927	22.17
4	A'	1511	1455	3.78
5	A'	1495	1439	1.89
6	A'	1419	1366	7.97
7	A'	1291	1243	59.66
8	A'	1091	1050	0.18
9	A'	983	947	18.64
10	A'	567	545	16.58
11	A'	285	274	2.26
12	A"	3171	3053	15.31
13	A"	3133	3016	8.39
14	A"	1496	1441	11.76
15	A"	1274	1226	1.09
16	A"	1045	1006	0.38
17	A"	776	747	6.16
18	A"	263	254	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.036	0.000
C2	0.596	-1.077	0.000
Br3	0.000	0.797	0.000
H4	1.219	-1.180	0.887
H5	1.219	-1.180	-0.887
H6	-0.195	-3.066	0.000
H7	-1.197	-1.905	0.885
H8	-1.197	-1.905	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5103	2.8904	2.1735	2.1735	1.0961	1.0919	1.0919
C2	1.5103		1.9667	1.0890	1.0890	2.1400	2.1637	2.1637
Br3	2.8904	1.9667		2.4867	2.4867	3.8679	3.0849	3.0849
H4	2.1735	1.0890	2.4867		1.7736	2.5182	2.5226	3.0826
H5	2.1735	1.0890	2.4867	1.7736		2.5182	3.0826	2.5226
H6	1.0961	2.1400	3.8679	2.5182	2.5182		1.7706	1.7706
H7	1.0919	2.1637	3.0849	2.5226	3.0826	1.7706		1.7698
H8	1.0919	2.1637	3.0849	3.0826	2.5226	1.7706	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.793	C1	C2	H4	112.471
C1	C2	H5	112.471	C2	C1	H6	109.355
C2	C1	H7	111.499	C2	C1	H8	111.499
Br3	C2	H4	105.292	Br3	C2	H5	105.292
H4	C2	H5	109.033	H6	C1	H7	108.042
H6	C1	H8	108.042	H7	C1	H8	108.281

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

using model chemistry: B3PW91/6-311G*

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	-0.645
2	C	-0.533
3	Br	-0.070
4	H	0.267
5	H	0.267
6	H	0.229
7	H	0.242
8	H	0.242

	x	y	z	Total
	0.485	-2.159	0.000	2.213
CHELPG
AIM
ESP

	x	y	z
x	4.884	-0.251	0.000
y	-0.251	7.845	0.000
z	0.000	0.000	4.458

<r²>	106.182
(<r²>)^1/2	10.304

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

using model chemistry: B3PW91/6-311G*

States and conformations

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