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	hartrees
Energy at 0K	-2653.059615
Energy at 298.15K
HF Energy	-2653.059615
Nuclear repulsion energy	164.510789

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'	3123	3003	19.05	71.25	0.49	0.66
2	A'	3106	2986	3.23	128.18	0.13	0.24
3	A'	3046	2929	16.40	211.01	0.05	0.10
4	A'	1491	1433	2.73	2.99	0.75	0.86
5	A'	1479	1422	1.60	5.13	0.72	0.84
6	A'	1404	1350	6.56	1.56	0.55	0.71
7	A'	1275	1226	46.18	6.55	0.27	0.43
8	A'	1089	1047	0.12	3.65	0.13	0.23
9	A'	982	944	16.61	3.22	0.61	0.76
10	A'	588	565	14.02	19.13	0.17	0.29
11	A'	286	275	1.91	2.49	0.27	0.43
12	A"	3174	3051	5.88	26.46	0.75	0.86
13	A"	3137	3017	5.81	72.48	0.75	0.86
14	A"	1475	1418	10.85	5.21	0.75	0.86
15	A"	1264	1215	0.27	0.75	0.75	0.86
16	A"	1035	996	0.02	1.12	0.75	0.86
17	A"	771	741	4.03	0.01	0.75	0.86
18	A"	256	246	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.023	0.000
C2	0.595	-1.067	0.000
Br3	0.000	0.791	0.000
H4	1.216	-1.169	0.886
H5	1.216	-1.169	-0.886
H6	-0.195	-3.050	0.000
H7	-1.193	-1.885	0.884
H8	-1.193	-1.885	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5067	2.8712	2.1691	2.1691	1.0938	1.0902	1.0902
C2	1.5067		1.9514	1.0873	1.0873	2.1344	2.1560	2.1560
Br3	2.8712	1.9514		2.4716	2.4716	3.8463	3.0611	3.0611
H4	2.1691	1.0873	2.4716		1.7728	2.5128	2.5136	3.0745
H5	2.1691	1.0873	2.4716	1.7728		2.5128	3.0745	2.5136
H6	1.0938	2.1344	3.8463	2.5128	2.5128		1.7704	1.7704
H7	1.0902	2.1560	3.0611	2.5136	3.0745	1.7704		1.7679
H8	1.0902	2.1560	3.0611	3.0745	2.5136	1.7704	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.608	C1	C2	H4	112.476
C1	C2	H5	112.476	C2	C1	H6	109.291
C2	C1	H7	111.232	C2	C1	H8	111.232
Br3	C2	H4	105.285	Br3	C2	H5	105.285
H4	C2	H5	109.225	H6	C1	H7	108.318
H6	C1	H8	108.318	H7	C1	H8	108.358

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-0.688
2	C	-0.368
3	Br	-0.122
4	H	0.212
5	H	0.212
6	H	0.223
7	H	0.266
8	H	0.266

	x	y	z	Total
	0.462	-2.132	0.000	2.182
CHELPG
AIM
ESP

	x	y	z
x	6.691	-0.032	0.000
y	-0.032	9.057	0.000
z	0.000	0.000	6.287

<r²>	105.138
(<r²>)^1/2	10.254

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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