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	hartrees
Energy at 0K	-2639.984567
Energy at 298.15K
HF Energy	-2639.910513
Nuclear repulsion energy	161.227984

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'	3158	3158	24.12	54.20	0.07	0.12
2	A'	3143	3143	0.80	112.31	0.47	0.64
3	A'	3079	3079	13.89	125.59	0.08	0.15
4	A'	1586	1586	3.99	17.65	0.73	0.85
5	A'	1556	1556	4.67	17.71	0.75	0.86
6	A'	1489	1489	6.53	6.47	0.65	0.79
7	A'	1335	1335	54.76	4.62	0.60	0.75
8	A'	1099	1099	2.92	6.66	0.60	0.75
9	A'	993	993	14.59	4.94	0.74	0.85
10	A'	569	569	13.06	20.04	0.33	0.50
11	A'	289	289	2.07	3.59	0.54	0.70
12	A"	3219	3219	10.92	37.29	0.75	0.86
13	A"	3167	3167	8.16	72.29	0.75	0.86
14	A"	1574	1574	8.79	23.32	0.75	0.86
15	A"	1327	1327	0.81	8.69	0.75	0.86
16	A"	1073	1073	0.03	10.31	0.75	0.86
17	A"	799	799	7.17	1.49	0.75	0.86
18	A"	262	262	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.582	-2.060	0.000
C2	0.611	-1.107	0.000
Br3	0.000	0.810	0.000
H4	1.224	-1.216	0.891
H5	1.224	-1.216	-0.891
H6	-0.220	-3.094	0.000
H7	-1.200	-1.906	0.886
H8	-1.200	-1.906	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5268	2.9286	2.1841	2.1841	1.0954	1.0916	1.0916
C2	1.5268		2.0121	1.0872	1.0872	2.1538	2.1687	2.1687
Br3	2.9286	2.0121		2.5291	2.5291	3.9104	3.0989	3.0989
H4	2.1841	1.0872	2.5291		1.7816	2.5316	2.5210	3.0844
H5	2.1841	1.0872	2.5291	1.7816		2.5316	3.0844	2.5210
H6	1.0954	2.1538	3.9104	2.5316	2.5316		1.7770	1.7770
H7	1.0916	2.1687	3.0989	2.5210	3.0844	1.7770		1.7728
H8	1.0916	2.1687	3.0989	3.0844	2.5210	1.7770	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.954	C1	C2	H4	112.252
C1	C2	H5	112.252	C2	C1	H6	109.337
C2	C1	H7	110.747	C2	C1	H8	110.747
Br3	C2	H4	105.455	Br3	C2	H5	105.455
H4	C2	H5	110.046	H6	C1	H7	108.683
H6	C1	H8	108.683	H7	C1	H8	108.591

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

using model chemistry: B2PLYP/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	-0.547
2	C	-0.582
3	Br	0.015
4	H	0.245
5	H	0.245
6	H	0.201
7	H	0.211
8	H	0.211

	x	y	z	Total
	0.447	-1.984	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	3.644	-0.542	0.000
y	-0.542	6.859	-0.001
z	0.000	-0.001	3.338

<r²>	108.515
(<r²>)^1/2	10.417

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

using model chemistry: B2PLYP/3-21G

States and conformations

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