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	hartrees
Energy at 0K	-2647.715154
Energy at 298.15K
HF Energy	-2647.715154
Nuclear repulsion energy	164.889849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3020	9.30
2	A'	3031	2986	6.81
3	A'	2980	2936	12.89
4	A'	1432	1410	6.20
5	A'	1423	1401	2.00
6	A'	1350	1330	18.70
7	A'	1232	1214	48.32
8	A'	1083	1067	0.24
9	A'	959	944	20.01
10	A'	576	567	12.40
11	A'	285	280	2.34
12	A"	3103	3057	4.12
13	A"	3078	3031	2.36
14	A"	1416	1394	16.77
15	A"	1218	1200	0.88
16	A"	1005	990	0.06
17	A"	754	742	6.32
18	A"	263	259	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	-2.010	0.000
C2	0.592	-1.062	0.000
Br3	0.000	0.788	0.000
H4	1.223	-1.169	0.895
H5	1.223	-1.169	-0.895
H6	-0.197	-3.052	0.000
H7	-1.200	-1.872	0.892
H8	-1.200	-1.872	-0.892

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.4978	2.8550	2.1715	2.1715	1.1053	1.1022	1.1022
C2	1.4978		1.9425	1.1005	1.1005	2.1400	2.1593	2.1593
Br3	2.8550	1.9425		2.4756	2.4756	3.8444	3.0510	3.0510
H4	2.1715	1.1005	2.4756		1.7904	2.5220	2.5230	3.0918
H5	2.1715	1.1005	2.4756	1.7904		2.5220	3.0918	2.5230
H6	1.1053	2.1400	3.8444	2.5220	2.5220		1.7872	1.7872
H7	1.1022	2.1593	3.0510	2.5230	3.0918	1.7872		1.7838
H8	1.1022	2.1593	3.0510	3.0918	2.5230	1.7872	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.517	C1	C2	H4	112.482
C1	C2	H5	112.482	C2	C1	H6	109.673
C2	C1	H7	111.392	C2	C1	H8	111.392
Br3	C2	H4	105.519	Br3	C2	H5	105.519
H4	C2	H5	108.859	H6	C1	H7	108.114
H6	C1	H8	108.114	H7	C1	H8	108.037

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

using model chemistry: LSDA/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	-0.555
2	C	-0.350
3	Br	-0.138
4	H	0.217
5	H	0.217
6	H	0.192
7	H	0.208
8	H	0.208

	x	y	z	Total
	0.473	-2.146	0.000	2.197
CHELPG
AIM
ESP

	x	y	z
x	5.983	-0.118	0.000
y	-0.118	8.396	0.000
z	0.000	0.000	5.663

<r²>	104.717
(<r²>)^1/2	10.233

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

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

States and conformations

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