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	hartrees
Energy at 0K	-2652.186688
Energy at 298.15K
HF Energy	-2652.186688
Nuclear repulsion energy	162.114028

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'	3073	3013	33.17	57.22	0.49	0.65
2	A'	3058	2998	3.28	127.79	0.24	0.38
3	A'	2992	2934	24.82	167.48	0.10	0.18
4	A'	1502	1473	2.09	11.98	0.73	0.84
5	A'	1487	1458	0.35	13.55	0.74	0.85
6	A'	1409	1381	3.47	8.51	0.64	0.78
7	A'	1262	1237	64.03	3.96	0.64	0.78
8	A'	1068	1047	0.14	4.88	0.53	0.70
9	A'	961	942	16.89	3.72	0.70	0.83
10	A'	533	522	17.70	17.99	0.26	0.41
11	A'	283	278	3.07	2.83	0.39	0.56
12	A"	3131	3070	18.24	30.19	0.75	0.86
13	A"	3092	3032	8.52	87.70	0.75	0.86
14	A"	1486	1457	7.69	19.39	0.75	0.86
15	A"	1256	1231	0.55	5.35	0.75	0.86
16	A"	1017	997	0.06	6.57	0.75	0.86
17	A"	766	751	4.50	0.45	0.75	0.86
18	A"	262	257	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	-2.047	0.000
C2	0.606	-1.096	0.000
Br3	0.000	0.804	0.000
H4	1.228	-1.193	0.895
H5	1.228	-1.193	-0.895
H6	-0.212	-3.086	0.000
H7	-1.204	-1.900	0.890
H8	-1.204	-1.900	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5190	2.9083	2.1900	2.1900	1.1024	1.0978	1.0978
C2	1.5190		1.9940	1.0946	1.0946	2.1516	2.1712	2.1712
Br3	2.9083	1.9940		2.5093	2.5093	3.8954	3.0902	3.0902
H4	2.1900	1.0946	2.5093		1.7902	2.5416	2.5329	3.0990
H5	2.1900	1.0946	2.5093	1.7902		2.5416	3.0990	2.5329
H6	1.1024	2.1516	3.8954	2.5416	2.5416		1.7845	1.7845
H7	1.0978	2.1712	3.0902	2.5329	3.0990	1.7845		1.7809
H8	1.0978	2.1712	3.0902	3.0990	2.5329	1.7845	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.044	C1	C2	H4	112.841
C1	C2	H5	112.841	C2	C1	H6	109.296
C2	C1	H7	111.120	C2	C1	H8	111.120
Br3	C2	H4	104.906	Br3	C2	H5	104.906
H4	C2	H5	109.722	H6	C1	H7	108.406
H6	C1	H8	108.406	H7	C1	H8	108.413

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

using model chemistry: B97D3/6-31G*

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	-0.452
2	C	-0.295
3	Br	-0.151
4	H	0.193
5	H	0.193
6	H	0.160
7	H	0.176
8	H	0.176

	x	y	z	Total
	0.453	-2.128	0.000	2.175
CHELPG
AIM
ESP

	x	y	z
x	4.944	-0.209	0.000
y	-0.209	7.630	0.000
z	0.000	0.000	4.667

<r²>	107.063
(<r²>)^1/2	10.347

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

using model chemistry: B97D3/6-31G*

States and conformations

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