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	hartrees
Energy at 0K	-2623.811384
Energy at 298.15K
HF Energy	-2623.771072
Nuclear repulsion energy	163.065175

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'	3525	3525	0.50	35.82	0.73	0.84
2	A'	3374	3374	2.45	36.21	0.15	0.26
3	A'	3355	3355	1.02	47.41	0.02	0.04
4	A'	1709	1709	1.22	7.65	0.74	0.85
5	A'	1678	1678	1.42	20.78	0.75	0.86
6	A'	1595	1595	0.25	5.82	0.66	0.80
7	A'	1450	1450	38.43	1.53	0.46	0.63
8	A'	1173	1173	2.79	4.88	0.54	0.70
9	A'	1088	1088	6.35	5.19	0.73	0.84
10	A'	705	705	4.45	13.23	0.30	0.47
11	A'	304	304	0.98	2.11	0.55	0.71
12	A"	3536	3536	1.05	16.65	0.75	0.86
13	A"	3488	3488	1.38	38.26	0.75	0.86
14	A"	1700	1700	2.84	17.17	0.75	0.86
15	A"	1400	1400	0.04	12.10	0.75	0.86
16	A"	1155	1155	1.42	4.93	0.75	0.86
17	A"	838	838	2.81	0.43	0.75	0.86
18	A"	239	239	0.09	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	-2.058	0.000
C2	0.601	-1.046	0.000
Br3	0.000	0.799	0.000
H4	1.232	-1.202	0.892
H5	1.232	-1.202	-0.892
H6	-0.183	-3.086	0.000
H7	-1.207	-1.925	0.893
H8	-1.207	-1.925	-0.893

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5546	2.9151	2.1930	2.1930	1.1010	1.0997	1.0997
C2	1.5546		1.9402	1.1040	1.1040	2.1853	2.2000	2.2000
Br3	2.9151	1.9402		2.5134	2.5134	3.8888	3.1107	3.1107
H4	2.1930	1.1040	2.5134		1.7848	2.5196	2.5443	3.1081
H5	2.1930	1.1040	2.5134	1.7848		2.5196	3.1081	2.5443
H6	1.1010	2.1853	3.8888	2.5196	2.5196		1.7865	1.7865
H7	1.0997	2.2000	3.1107	2.5443	3.1081	1.7865		1.7855
H8	1.0997	2.2000	3.1107	3.1081	2.5443	1.7865	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	112.583	C1	C2	H4	109.991
C1	C2	H5	109.991	C2	C1	H6	109.565
C2	C1	H7	110.795	C2	C1	H8	110.795
Br3	C2	H4	108.139	Br3	C2	H5	108.139
H4	C2	H5	107.859	H6	C1	H7	108.540
H6	C1	H8	108.540	H7	C1	H8	108.544

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	-0.198
2	C	-0.161
3	Br	-0.035
4	H	0.084
5	H	0.084
6	H	0.074
7	H	0.076
8	H	0.076

	x	y	z	Total
	0.382	-1.518	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	1.819	-0.432	0.000
y	-0.432	3.701	0.000
z	0.000	0.000	1.657

<r²>	105.648
(<r²>)^1/2	10.279

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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