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	hartrees
Energy at 0K	-2651.034029
Energy at 298.15K
HF Energy	-2651.034029
Nuclear repulsion energy	163.869287

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'	3277	2963	42.77	87.82	0.05	0.10
2	A'	3249	2938	13.26	108.22	0.59	0.74
3	A'	3185	2881	33.98	148.13	0.09	0.16
4	A'	1631	1475	1.98	6.81	0.75	0.86
5	A'	1625	1470	1.67	12.77	0.69	0.81
6	A'	1551	1402	3.01	2.65	0.74	0.85
7	A'	1413	1278	88.40	4.50	0.61	0.75
8	A'	1166	1055	0.85	4.67	0.30	0.46
9	A'	1042	943	13.76	6.07	0.73	0.84
10	A'	599	542	32.62	28.40	0.29	0.45
11	A'	307	278	2.49	2.76	0.45	0.62
12	A"	3338	3018	18.54	46.19	0.75	0.86
13	A"	3274	2961	20.81	79.67	0.75	0.86
14	A"	1620	1465	8.12	12.42	0.75	0.86
15	A"	1381	1249	0.65	4.03	0.75	0.86
16	A"	1138	1029	0.73	4.73	0.75	0.86
17	A"	834	754	3.51	0.26	0.75	0.86
18	A"	277	251	0.03	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.036	0.000
C2	0.598	-1.074	0.000
Br3	0.000	0.796	0.000
H4	1.213	-1.176	0.879
H5	1.213	-1.176	-0.879
H6	-0.195	-3.055	0.000
H7	-1.191	-1.904	0.878
H8	-1.191	-1.904	-0.878

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5149	2.8895	2.1674	2.1674	1.0866	1.0824	1.0824
C2	1.5149		1.9631	1.0774	1.0774	2.1338	2.1587	2.1587
Br3	2.8895	1.9631		2.4763	2.4763	3.8560	3.0789	3.0789
H4	2.1674	1.0774	2.4763		1.7576	2.5066	2.5115	3.0650
H5	2.1674	1.0774	2.4763	1.7576		2.5066	3.0650	2.5115
H6	1.0866	2.1338	3.8560	2.5066	2.5066		1.7577	1.7577
H7	1.0824	2.1587	3.0789	2.5115	3.0650	1.7577		1.7561
H8	1.0824	2.1587	3.0789	3.0650	2.5115	1.7577	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.713	C1	C2	H4	112.363
C1	C2	H5	112.363	C2	C1	H6	109.102
C2	C1	H7	111.341	C2	C1	H8	111.341
Br3	C2	H4	105.317	Br3	C2	H5	105.317
H4	C2	H5	109.303	H6	C1	H7	108.266
H6	C1	H8	108.266	H7	C1	H8	108.428

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

using model chemistry: HF/6-311G*

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	-0.601
2	C	-0.469
3	Br	-0.118
4	H	0.257
5	H	0.257
6	H	0.216
7	H	0.230
8	H	0.230

	x	y	z	Total
	0.567	-2.410	0.000	2.475
CHELPG
AIM
ESP

	x	y	z
x	4.648	-0.378	0.000
y	-0.378	7.569	0.000
z	0.000	0.000	4.287

<r²>	106.140
(<r²>)^1/2	10.302

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

using model chemistry: HF/6-311G*

States and conformations

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