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	hartrees
Energy at 0K	-2653.501715
Energy at 298.15K
HF Energy	-2653.501715
Nuclear repulsion energy	163.010066

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'	3099	3002	23.86	79.94	0.11	0.20
2	A'	3084	2988	0.74	118.27	0.32	0.49
3	A'	3024	2930	19.05	221.97	0.07	0.14
4	A'	1501	1454	2.43	2.88	0.75	0.86
5	A'	1489	1443	1.21	5.66	0.71	0.83
6	A'	1417	1373	4.45	1.60	0.51	0.68
7	A'	1276	1237	52.42	8.48	0.25	0.40
8	A'	1077	1043	0.12	3.56	0.12	0.21
9	A'	972	942	17.57	3.53	0.67	0.80
10	A'	554	537	17.21	21.89	0.18	0.30
11	A'	283	275	2.26	3.26	0.25	0.41
12	A"	3155	3056	6.65	33.17	0.75	0.86
13	A"	3110	3013	8.33	67.16	0.75	0.86
14	A"	1485	1439	9.71	5.40	0.75	0.86
15	A"	1267	1228	0.20	0.72	0.75	0.86
16	A"	1033	1001	0.04	1.14	0.75	0.86
17	A"	776	752	3.52	0.01	0.75	0.86
18	A"	254	246	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.045	0.000
C2	0.597	-1.086	0.000
Br3	0.000	0.801	0.000
H4	1.216	-1.181	0.886
H5	1.216	-1.181	-0.886
H6	-0.194	-3.070	0.000
H7	-1.194	-1.912	0.883
H8	-1.194	-1.912	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5118	2.9028	2.1736	2.1736	1.0927	1.0883	1.0883
C2	1.5118		1.9788	1.0845	1.0845	2.1361	2.1612	2.1612
Br3	2.9028	1.9788		2.4880	2.4880	3.8760	3.0932	3.0932
H4	2.1736	1.0845	2.4880		1.7711	2.5176	2.5184	3.0772
H5	2.1736	1.0845	2.4880	1.7711		2.5176	3.0772	2.5184
H6	1.0927	2.1361	3.8760	2.5176	2.5176		1.7667	1.7667
H7	1.0883	2.1612	3.0932	2.5184	3.0772	1.7667		1.7655
H8	1.0883	2.1612	3.0932	3.0772	2.5184	1.7667	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.834	C1	C2	H4	112.654
C1	C2	H5	112.654	C2	C1	H6	109.143
C2	C1	H7	111.400	C2	C1	H8	111.400
Br3	C2	H4	104.827	Br3	C2	H5	104.827
H4	C2	H5	109.480	H6	C1	H7	108.194
H6	C1	H8	108.194	H7	C1	H8	108.405

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.780
2	C	-0.543
3	Br	-0.085
4	H	0.292
5	H	0.292
6	H	0.282
7	H	0.271
8	H	0.271

	x	y	z	Total
	0.463	-2.180	0.000	2.229
CHELPG
AIM
ESP

	x	y	z
x	6.818	-0.040	0.000
y	-0.040	9.322	0.000
z	0.000	0.000	6.414

<r²>	107.014
(<r²>)^1/2	10.345

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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