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	hartrees
Energy at 0K	-2652.960336
Energy at 298.15K
HF Energy	-2652.960336
Nuclear repulsion energy	164.406779

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'	3120	3120	19.61	69.72	0.51	0.67
2	A'	3103	3103	3.04	119.87	0.14	0.25
3	A'	3044	3044	16.60	194.88	0.06	0.11
4	A'	1494	1494	2.97	3.25	0.75	0.86
5	A'	1482	1482	1.91	5.39	0.69	0.82
6	A'	1406	1406	6.70	1.42	0.59	0.74
7	A'	1276	1276	45.72	6.24	0.28	0.44
8	A'	1088	1088	0.12	3.70	0.14	0.24
9	A'	981	981	17.23	3.29	0.59	0.74
10	A'	585	585	14.31	19.05	0.18	0.31
11	A'	288	288	1.95	2.59	0.28	0.43
12	A"	3171	3171	6.36	25.61	0.75	0.86
13	A"	3135	3135	5.98	73.35	0.75	0.86
14	A"	1478	1478	11.27	5.32	0.75	0.86
15	A"	1264	1264	0.26	0.86	0.75	0.86
16	A"	1035	1035	0.03	1.26	0.75	0.86
17	A"	771	771	4.00	0.01	0.75	0.86
18	A"	258	258	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.024	0.000
C2	0.595	-1.068	0.000
Br3	0.000	0.792	0.000
H4	1.216	-1.170	0.886
H5	1.216	-1.170	-0.886
H6	-0.195	-3.051	0.000
H7	-1.193	-1.888	0.884
H8	-1.193	-1.888	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5070	2.8732	2.1694	2.1694	1.0934	1.0898	1.0898
C2	1.5070		1.9534	1.0869	1.0869	2.1345	2.1565	2.1565
Br3	2.8732	1.9534		2.4728	2.4728	3.8482	3.0635	3.0635
H4	2.1694	1.0869	2.4728		1.7722	2.5134	2.5143	3.0747
H5	2.1694	1.0869	2.4728	1.7722		2.5134	3.0747	2.5143
H6	1.0934	2.1345	3.8482	2.5134	2.5134		1.7693	1.7693
H7	1.0898	2.1565	3.0635	2.5143	3.0747	1.7693		1.7671
H8	1.0898	2.1565	3.0635	3.0747	2.5143	1.7693	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.612	C1	C2	H4	112.503
C1	C2	H5	112.503	C2	C1	H6	109.301
C2	C1	H7	111.272	C2	C1	H8	111.272
Br3	C2	H4	105.255	Br3	C2	H5	105.255
H4	C2	H5	109.220	H6	C1	H7	108.279
H6	C1	H8	108.279	H7	C1	H8	108.344

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.279
2	C	-0.333
3	Br	-0.135
4	H	0.159
5	H	0.159
6	H	0.132
7	H	0.148
8	H	0.148

	x	y	z	Total
	0.461	-2.141	0.000	2.190
CHELPG
AIM
ESP

	x	y	z
x	6.497	-0.054	0.000
y	-0.054	8.924	0.000
z	0.000	0.000	6.135

<r²>	105.265
(<r²>)^1/2	10.260

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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