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	hartrees
Energy at 0K	-2650.891046
Energy at 298.15K
HF Energy	-2650.891046
Nuclear repulsion energy	163.587731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3005	23.21
2	A'	3123	2988	4.52
3	A'	3060	2927	18.63
4	A'	1523	1457	2.93
5	A'	1509	1444	0.99
6	A'	1432	1370	6.15
7	A'	1290	1235	57.94
8	A'	1094	1047	0.21
9	A'	987	944	16.23
10	A'	569	545	15.77
11	A'	287	275	2.45
12	A"	3196	3057	10.87
13	A"	3159	3022	6.53
14	A"	1509	1444	9.52
15	A"	1277	1222	0.56
16	A"	1041	996	0.05
17	A"	775	741	5.13
18	A"	261	250	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.031	0.000
C2	0.601	-1.077	0.000
Br3	0.000	0.796	0.000
H4	1.222	-1.179	0.890
H5	1.222	-1.179	-0.890
H6	-0.205	-3.065	0.000
H7	-1.199	-1.889	0.887
H8	-1.199	-1.889	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5137	2.8847	2.1790	2.1790	1.0978	1.0939	1.0939
C2	1.5137		1.9665	1.0907	1.0907	2.1453	2.1638	2.1638
Br3	2.8847	1.9665		2.4869	2.4869	3.8662	3.0705	3.0705
H4	2.1790	1.0907	2.4869		1.7806	2.5278	2.5229	3.0860
H5	2.1790	1.0907	2.4869	1.7806		2.5278	3.0860	2.5229
H6	1.0978	2.1453	3.8662	2.5278	2.5278		1.7769	1.7769
H7	1.0939	2.1638	3.0705	2.5229	3.0860	1.7769		1.7738
H8	1.0939	2.1638	3.0705	3.0860	2.5229	1.7769	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.302	C1	C2	H4	112.567
C1	C2	H5	112.567	C2	C1	H6	109.439
C2	C1	H7	111.142	C2	C1	H8	111.142
Br3	C2	H4	105.241	Br3	C2	H5	105.241
H4	C2	H5	109.425	H6	C1	H7	108.344
H6	C1	H8	108.344	H7	C1	H8	108.343

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

using model chemistry: B3PW91/6-31G*

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	-0.508
2	C	-0.343
3	Br	-0.146
4	H	0.214
5	H	0.214
6	H	0.179
7	H	0.195
8	H	0.195

	x	y	z	Total
	0.467	-2.117	0.000	2.168
CHELPG
AIM
ESP

	x	y	z
x	4.874	-0.229	0.000
y	-0.229	7.396	0.000
z	0.000	0.000	4.618

<r²>	105.624
(<r²>)^1/2	10.277

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

using model chemistry: B3PW91/6-31G*

States and conformations

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