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	hartrees
Energy at 0K	-2652.974967
Energy at 298.15K
HF Energy	-2652.974967
Nuclear repulsion energy	164.538754

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'	3123	3123	18.80	69.35	0.53	0.69
2	A'	3105	3105	3.35	119.18	0.14	0.24
3	A'	3046	3046	16.18	191.97	0.05	0.10
4	A'	1493	1493	2.97	3.30	0.75	0.86
5	A'	1481	1481	1.96	5.30	0.69	0.82
6	A'	1405	1405	6.85	1.40	0.60	0.75
7	A'	1276	1276	45.12	6.05	0.28	0.44
8	A'	1089	1089	0.13	3.72	0.14	0.25
9	A'	982	982	17.10	3.22	0.59	0.74
10	A'	589	589	13.97	18.75	0.18	0.30
11	A'	288	288	1.90	2.51	0.28	0.44
12	A"	3173	3173	6.13	24.97	0.75	0.86
13	A"	3137	3137	5.76	73.36	0.75	0.86
14	A"	1477	1477	11.34	5.30	0.75	0.86
15	A"	1263	1263	0.27	0.87	0.75	0.86
16	A"	1036	1036	0.03	1.24	0.75	0.86
17	A"	771	771	4.06	0.01	0.75	0.86
18	A"	258	258	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.023	0.000
C2	0.595	-1.066	0.000
Br3	0.000	0.791	0.000
H4	1.216	-1.168	0.886
H5	1.216	-1.168	-0.886
H6	-0.195	-3.050	0.000
H7	-1.193	-1.886	0.884
H8	-1.193	-1.886	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5071	2.8709	2.1695	2.1695	1.0937	1.0900	1.0900
C2	1.5071		1.9505	1.0873	1.0873	2.1348	2.1566	2.1566
Br3	2.8709	1.9505		2.4707	2.4707	3.8459	3.0617	3.0617
H4	2.1695	1.0873	2.4707		1.7727	2.5133	2.5144	3.0750
H5	2.1695	1.0873	2.4707	1.7727		2.5133	3.0750	2.5144
H6	1.0937	2.1348	3.8459	2.5133	2.5133		1.7699	1.7699
H7	1.0900	2.1566	3.0617	2.5144	3.0750	1.7699		1.7676
H8	1.0900	2.1566	3.0617	3.0750	2.5144	1.7699	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.622	C1	C2	H4	112.483
C1	C2	H5	112.483	C2	C1	H6	109.302
C2	C1	H7	111.262	C2	C1	H8	111.262
Br3	C2	H4	105.278	Br3	C2	H5	105.278
H4	C2	H5	109.210	H6	C1	H7	108.285
H6	C1	H8	108.285	H7	C1	H8	108.350

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.258
2	C	-0.320
3	Br	-0.139
4	H	0.152
5	H	0.152
6	H	0.127
7	H	0.143
8	H	0.143

	x	y	z	Total
	0.461	-2.138	0.000	2.188
CHELPG
AIM
ESP

	x	y	z
x	6.481	-0.053	0.000
y	-0.053	8.889	0.000
z	0.000	0.000	6.120

<r²>	105.109
(<r²>)^1/2	10.252

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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