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	hartrees
Energy at 0K	-2653.504027
Energy at 298.15K
HF Energy	-2653.504027
Nuclear repulsion energy	164.329123

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'	3128	3128	21.82	73.57	0.48	0.65
2	A'	3111	3111	3.60	120.35	0.14	0.24
3	A'	3051	3051	17.32	195.55	0.04	0.07
4	A'	1503	1503	2.67	3.25	0.75	0.86
5	A'	1493	1493	1.99	4.87	0.70	0.82
6	A'	1421	1421	6.13	1.24	0.55	0.71
7	A'	1293	1293	47.39	6.62	0.25	0.40
8	A'	1089	1089	0.16	3.83	0.12	0.21
9	A'	989	989	15.59	3.04	0.69	0.81
10	A'	594	594	13.94	20.39	0.17	0.29
11	A'	293	293	1.68	2.68	0.26	0.41
12	A"	3179	3179	6.56	28.93	0.75	0.86
13	A"	3141	3141	7.55	66.82	0.75	0.86
14	A"	1492	1492	10.57	5.15	0.75	0.86
15	A"	1274	1274	0.25	0.89	0.75	0.86
16	A"	1046	1046	0.03	0.99	0.75	0.86
17	A"	780	780	3.81	0.01	0.75	0.86
18	A"	256	256	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.029	0.000
C2	0.595	-1.066	0.000
Br3	0.000	0.793	0.000
H4	1.215	-1.172	0.884
H5	1.215	-1.172	-0.884
H6	-0.191	-3.052	0.000
H7	-1.192	-1.894	0.883
H8	-1.192	-1.894	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5113	2.8790	2.1685	2.1685	1.0913	1.0884	1.0884
C2	1.5113		1.9519	1.0852	1.0852	2.1355	2.1584	2.1584
Br3	2.8790	1.9519		2.4735	2.4735	3.8498	3.0697	3.0697
H4	2.1685	1.0852	2.4735		1.7688	2.5082	2.5130	3.0722
H5	2.1685	1.0852	2.4735	1.7688		2.5082	3.0722	2.5130
H6	1.0913	2.1355	3.8498	2.5082	2.5082		1.7673	1.7673
H7	1.0884	2.1584	3.0697	2.5130	3.0722	1.7673		1.7659
H8	1.0884	2.1584	3.0697	3.0722	2.5130	1.7673	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.835	C1	C2	H4	112.223
C1	C2	H5	112.223	C2	C1	H6	109.210
C2	C1	H7	111.208	C2	C1	H8	111.208
Br3	C2	H4	105.481	Br3	C2	H5	105.481
H4	C2	H5	109.167	H6	C1	H7	108.347
H6	C1	H8	108.347	H7	C1	H8	108.433

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.131
2	C	-0.210
3	Br	-0.029
4	H	0.095
5	H	0.095
6	H	0.054
7	H	0.063
8	H	0.063

	x	y	z	Total
	0.470	-2.127	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	6.695	-0.053	0.000
y	-0.053	8.993	0.000
z	0.000	0.000	6.319

<r²>	105.386
(<r²>)^1/2	10.266

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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