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	hartrees
Energy at 0K	-2652.858697
Energy at 298.15K
HF Energy	-2652.858697
Nuclear repulsion energy	162.483678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3011	29.47
2	A'	3026	2994	4.59
3	A'	2968	2937	21.50
4	A'	1469	1453	3.84
5	A'	1449	1434	1.60
6	A'	1373	1359	8.47
7	A'	1244	1231	56.73
8	A'	1061	1050	0.07
9	A'	955	945	20.33
10	A'	543	537	15.40
11	A'	277	274	2.48
12	A"	3094	3061	16.96
13	A"	3060	3028	6.63
14	A"	1451	1436	12.07
15	A"	1235	1222	1.06
16	A"	1009	999	0.36
17	A"	755	747	6.22
18	A"	259	256	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.047	0.000
C2	0.599	-1.087	0.000
Br3	0.000	0.803	0.000
H4	1.227	-1.188	0.894
H5	1.227	-1.188	-0.894
H6	-0.197	-3.084	0.000
H7	-1.204	-1.914	0.891
H8	-1.204	-1.914	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5152	2.9063	2.1856	2.1856	1.1038	1.0993	1.0993
C2	1.5152		1.9821	1.0968	1.0968	2.1498	2.1741	2.1741
Br3	2.9063	1.9821		2.5033	2.5033	3.8916	3.1016	3.1016
H4	2.1856	1.0968	2.5033		1.7874	2.5336	2.5364	3.1013
H5	2.1856	1.0968	2.5033	1.7874		2.5336	3.1013	2.5364
H6	1.1038	2.1498	3.8916	2.5336	2.5336		1.7827	1.7827
H7	1.0993	2.1741	3.1016	2.5364	3.1013	1.7827		1.7818
H8	1.0993	2.1741	3.1016	3.1013	2.5364	1.7827	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.710	C1	C2	H4	112.612
C1	C2	H5	112.612	C2	C1	H6	109.330
C2	C1	H7	111.528	C2	C1	H8	111.528
Br3	C2	H4	105.125	Br3	C2	H5	105.125
H4	C2	H5	109.133	H6	C1	H7	108.026
H6	C1	H8	108.026	H7	C1	H8	108.276

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

using model chemistry: PBEPBE/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	-0.631
2	C	-0.530
3	Br	-0.062
4	H	0.262
5	H	0.262
6	H	0.224
7	H	0.237
8	H	0.237

	x	y	z	Total
	0.468	-2.104	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	5.046	-0.207	0.000
y	-0.207	8.135	0.000
z	0.000	0.000	4.594

<r²>	107.372
(<r²>)^1/2	10.362

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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