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	hartrees
Energy at 0K	-2653.394800
Energy at 298.15K
HF Energy	-2653.394800
Nuclear repulsion energy	162.301193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3109	3017	25.85	69.62	0.28	0.44
2	A'	3097	3005	0.28	130.84	0.22	0.36
3	A'	3030	2941	19.24	221.13	0.07	0.13
4	A'	1470	1427	2.02	3.51	0.75	0.86
5	A'	1458	1415	0.93	4.80	0.71	0.83
6	A'	1389	1348	5.19	2.10	0.56	0.71
7	A'	1255	1218	54.18	7.00	0.31	0.47
8	A'	1074	1043	0.21	3.93	0.16	0.27
9	A'	968	939	17.88	3.75	0.63	0.77
10	A'	549	533	18.70	21.99	0.19	0.32
11	A'	285	276	2.45	3.20	0.28	0.44
12	A"	3170	3076	7.12	35.30	0.75	0.86
13	A"	3128	3035	8.63	68.23	0.75	0.86
14	A"	1454	1411	9.43	5.65	0.75	0.86
15	A"	1249	1212	0.29	0.74	0.75	0.86
16	A"	1021	990	0.05	1.30	0.75	0.86
17	A"	767	744	3.42	0.01	0.75	0.86
18	A"	254	247	0.00	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.049	0.000
C2	0.600	-1.091	0.000
Br3	0.000	0.804	0.000
H4	1.222	-1.189	0.895
H5	1.222	-1.189	-0.895
H6	-0.193	-3.083	0.000
H7	-1.201	-1.914	0.891
H8	-1.201	-1.914	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5163	2.9106	2.1844	2.1844	1.1016	1.0972	1.0972
C2	1.5163		1.9878	1.0940	1.0940	2.1436	2.1712	2.1712
Br3	2.9106	1.9878		2.5030	2.5030	3.8913	3.1019	3.1019
H4	2.1844	1.0940	2.5030		1.7890	2.5279	2.5293	3.0961
H5	2.1844	1.0940	2.5030	1.7890		2.5279	3.0961	2.5293
H6	1.1016	2.1436	3.8913	2.5279	2.5279		1.7820	1.7820
H7	1.0972	2.1712	3.1019	2.5293	3.0961	1.7820		1.7820
H8	1.0972	2.1712	3.1019	3.0961	2.5293	1.7820	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.615	C1	C2	H4	112.609
C1	C2	H5	112.609	C2	C1	H6	108.905
C2	C1	H7	111.347	C2	C1	H8	111.347
Br3	C2	H4	104.876	Br3	C2	H5	104.876
H4	C2	H5	109.708	H6	C1	H7	108.276
H6	C1	H8	108.276	H7	C1	H8	108.594

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.852
2	C	0.238
3	Br	0.123
4	H	-0.257
5	H	-0.257
6	H	-0.241
7	H	-0.229
8	H	-0.229

	x	y	z	Total
	0.475	-2.235	0.000	2.285
CHELPG
AIM
ESP

	x	y	z
x	6.645	-0.077	0.000
y	-0.077	9.316	0.000
z	0.000	0.000	6.227

<r²>	107.702
(<r²>)^1/2	10.378

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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