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	hartrees
Energy at 0K	-2650.677016
Energy at 298.15K
HF Energy	-2650.677016
Nuclear repulsion energy	165.645716

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'	3143	3008	15.52	71.48	0.68	0.81
2	A'	3110	2976	8.00	96.42	0.12	0.22
3	A'	3059	2927	15.97	134.34	0.05	0.10
4	A'	1493	1429	2.15	8.16	0.74	0.85
5	A'	1480	1417	1.10	10.72	0.75	0.86
6	A'	1405	1344	5.29	4.39	0.67	0.81
7	A'	1278	1224	42.30	2.51	0.41	0.58
8	A'	1092	1045	0.10	3.72	0.30	0.46
9	A'	987	945	13.87	2.80	0.68	0.81
10	A'	609	583	11.22	15.39	0.20	0.34
11	A'	292	279	1.67	1.81	0.32	0.49
12	A"	3181	3044	9.75	12.24	0.75	0.86
13	A"	3154	3019	2.49	89.83	0.75	0.86
14	A"	1480	1416	8.72	14.80	0.75	0.86
15	A"	1266	1211	0.38	3.49	0.75	0.86
16	A"	1040	995	0.02	3.32	0.75	0.86
17	A"	772	739	4.20	0.06	0.75	0.86
18	A"	264	252	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.006	0.000
C2	0.597	-1.048	0.000
Br3	0.000	0.783	0.000
H4	1.222	-1.165	0.886
H5	1.222	-1.165	-0.886
H6	-0.203	-3.038	0.000
H7	-1.196	-1.863	0.885
H8	-1.196	-1.863	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5113	2.8475	2.1707	2.1707	1.0960	1.0930	1.0930
C2	1.5113		1.9261	1.0909	1.0909	2.1451	2.1599	2.1599
Br3	2.8475	1.9261		2.4648	2.4648	3.8270	3.0365	3.0365
H4	2.1707	1.0909	2.4648		1.7722	2.5152	2.5177	3.0784
H5	2.1707	1.0909	2.4648	1.7722		2.5152	3.0784	2.5177
H6	1.0960	2.1451	3.8270	2.5152	2.5152		1.7753	1.7753
H7	1.0930	2.1599	3.0365	2.5177	3.0784	1.7753		1.7707
H8	1.0930	2.1599	3.0365	3.0784	2.5177	1.7753	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.296	C1	C2	H4	112.046
C1	C2	H5	112.046	C2	C1	H6	109.683
C2	C1	H7	111.046	C2	C1	H8	111.046
Br3	C2	H4	106.239	Br3	C2	H5	106.239
H4	C2	H5	108.640	H6	C1	H7	108.390
H6	C1	H8	108.390	H7	C1	H8	108.202

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

using model chemistry: PBE1PBE/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	-0.430
2	C	-0.354
3	Br	-0.053
4	H	0.179
5	H	0.179
6	H	0.149
7	H	0.165
8	H	0.165

	x	y	z	Total
	0.441	-1.995	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	5.592	-0.127	0.000
y	-0.127	7.817	0.000
z	0.000	0.000	5.300

<r²>	103.501
(<r²>)^1/2	10.174

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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