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	hartrees
Energy at 0K	-2651.067731
Energy at 298.15K
HF Energy	-2651.067731
Nuclear repulsion energy	165.080026

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'	3127	3006	17.85	69.72	0.68	0.81
2	A'	3098	2978	7.77	99.46	0.13	0.23
3	A'	3045	2928	17.74	139.22	0.06	0.12
4	A'	1492	1434	2.01	8.45	0.74	0.85
5	A'	1478	1421	1.01	10.78	0.75	0.86
6	A'	1403	1349	4.44	4.62	0.66	0.80
7	A'	1274	1225	44.05	2.71	0.41	0.58
8	A'	1083	1041	0.12	3.68	0.31	0.47
9	A'	981	943	14.38	2.80	0.70	0.82
10	A'	595	572	12.00	15.80	0.20	0.34
11	A'	289	278	1.77	1.96	0.32	0.49
12	A"	3168	3045	11.27	14.09	0.75	0.86
13	A"	3140	3019	3.12	89.51	0.75	0.86
14	A"	1478	1421	8.31	15.08	0.75	0.86
15	A"	1262	1213	0.36	3.57	0.75	0.86
16	A"	1036	996	0.02	3.42	0.75	0.86
17	A"	771	741	4.14	0.07	0.75	0.86
18	A"	261	251	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.014	0.000
C2	0.598	-1.054	0.000
Br3	0.000	0.787	0.000
H4	1.223	-1.168	0.886
H5	1.223	-1.168	-0.886
H6	-0.201	-3.046	0.000
H7	-1.197	-1.874	0.886
H8	-1.197	-1.874	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5138	2.8592	2.1736	2.1736	1.0965	1.0931	1.0931
C2	1.5138		1.9352	1.0908	1.0908	2.1467	2.1631	2.1631
Br3	2.8592	1.9352		2.4706	2.4706	3.8384	3.0493	3.0493
H4	2.1736	1.0908	2.4706		1.7729	2.5180	2.5210	3.0815
H5	2.1736	1.0908	2.4706	1.7729		2.5180	3.0815	2.5210
H6	1.0965	2.1467	3.8384	2.5180	2.5180		1.7751	1.7751
H7	1.0931	2.1631	3.0493	2.5210	3.0815	1.7751		1.7712
H8	1.0931	2.1631	3.0493	3.0815	2.5210	1.7751	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.407	C1	C2	H4	112.105
C1	C2	H5	112.105	C2	C1	H6	109.613
C2	C1	H7	111.122	C2	C1	H8	111.122
Br3	C2	H4	106.074	Br3	C2	H5	106.074
H4	C2	H5	108.716	H6	C1	H7	108.332
H6	C1	H8	108.332	H7	C1	H8	108.232

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.424
2	C	-0.347
3	Br	-0.056
4	H	0.177
5	H	0.177
6	H	0.146
7	H	0.163
8	H	0.163

	x	y	z	Total
	0.439	-2.016	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	5.619	-0.127	0.000
y	-0.127	7.892	0.000
z	0.000	0.000	5.327

<r²>	104.091
(<r²>)^1/2	10.202

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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