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	hartrees
Energy at 0K	-2640.608118
Energy at 298.15K
HF Energy	-2640.608118
Nuclear repulsion energy	162.264284

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'	3162	3162	19.62	55.12	0.19	0.32
2	A'	3148	3148	0.12	119.15	0.38	0.55
3	A'	3082	3082	11.68	121.63	0.06	0.11
4	A'	1569	1569	6.01	19.12	0.74	0.85
5	A'	1539	1539	7.98	16.10	0.75	0.86
6	A'	1480	1480	13.16	6.18	0.67	0.80
7	A'	1337	1337	45.54	4.98	0.62	0.76
8	A'	1103	1103	4.37	6.15	0.56	0.72
9	A'	1007	1007	18.26	5.00	0.75	0.86
10	A'	596	596	12.93	19.90	0.33	0.50
11	A'	297	297	2.02	3.43	0.55	0.71
12	A"	3224	3224	7.25	37.30	0.75	0.86
13	A"	3173	3173	6.36	76.68	0.75	0.86
14	A"	1559	1559	12.43	23.67	0.75	0.86
15	A"	1319	1319	1.09	8.90	0.75	0.86
16	A"	1077	1077	0.24	9.73	0.75	0.86
17	A"	802	802	9.42	1.41	0.75	0.86
18	A"	259	259	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	-2.047	0.000
C2	0.607	-1.093	0.000
Br3	0.000	0.804	0.000
H4	1.222	-1.206	0.891
H5	1.222	-1.206	-0.891
H6	-0.212	-3.080	0.000
H7	-1.199	-1.896	0.888
H8	-1.199	-1.896	-0.888

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5225	2.9089	2.1786	2.1786	1.0962	1.0929	1.0929
C2	1.5225		1.9910	1.0888	1.0888	2.1497	2.1666	2.1666
Br3	2.9089	1.9910		2.5153	2.5153	3.8894	3.0843	3.0843
H4	2.1786	1.0888	2.5153		1.7825	2.5226	2.5172	3.0823
H5	2.1786	1.0888	2.5153	1.7825		2.5226	3.0823	2.5172
H6	1.0962	2.1497	3.8894	2.5226	2.5226		1.7783	1.7783
H7	1.0929	2.1666	3.0843	2.5172	3.0823	1.7783		1.7752
H8	1.0929	2.1666	3.0843	3.0823	2.5172	1.7783	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.068	C1	C2	H4	112.015
C1	C2	H5	112.015	C2	C1	H6	109.264
C2	C1	H7	110.797	C2	C1	H8	110.797
Br3	C2	H4	105.752	Br3	C2	H5	105.752
H4	C2	H5	109.876	H6	C1	H7	108.653
H6	C1	H8	108.653	H7	C1	H8	108.621

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

using model chemistry: wB97X-D/3-21G

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	-0.606
2	C	-0.653
3	Br	0.027
4	H	0.271
5	H	0.271
6	H	0.224
7	H	0.234
8	H	0.234

	x	y	z	Total
	0.467	-2.080	0.000	2.132
CHELPG
AIM
ESP

	x	y	z
x	3.660	-0.535	0.000
y	-0.535	6.775	0.000
z	0.000	0.000	3.361

<r²>	107.161
(<r²>)^1/2	10.352

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

using model chemistry: wB97X-D/3-21G

States and conformations

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