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	hartrees
Energy at 0K	-2650.584787
Energy at 298.15K
HF Energy	-2650.395210
Nuclear repulsion energy	165.218094

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'	3153	3153	17.47	64.14	0.68	0.81
2	A'	3125	3125	7.50	94.85	0.13	0.24
3	A'	3073	3073	16.19	128.06	0.06	0.12
4	A'	1521	1521	1.58	7.81	0.74	0.85
5	A'	1506	1506	1.00	11.52	0.75	0.86
6	A'	1429	1429	3.18	3.72	0.68	0.81
7	A'	1297	1297	46.48	2.32	0.39	0.56
8	A'	1093	1093	0.16	3.95	0.28	0.43
9	A'	992	992	12.05	3.08	0.74	0.85
10	A'	600	600	12.17	16.19	0.21	0.35
11	A'	294	294	1.53	1.95	0.32	0.48
12	A"	3193	3193	10.92	14.10	0.75	0.86
13	A"	3167	3167	3.14	84.45	0.75	0.86
14	A"	1508	1508	7.33	14.94	0.75	0.86
15	A"	1284	1284	0.32	3.74	0.75	0.86
16	A"	1053	1053	0.05	3.45	0.75	0.86
17	A"	783	783	3.45	0.07	0.75	0.86
18	A"	267	267	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.012	0.000
C2	0.600	-1.053	0.000
Br3	0.000	0.786	0.000
H4	1.222	-1.171	0.884
H5	1.222	-1.171	-0.884
H6	-0.208	-3.042	0.000
H7	-1.196	-1.867	0.883
H8	-1.196	-1.867	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5158	2.8559	2.1716	2.1716	1.0934	1.0900	1.0900
C2	1.5158		1.9345	1.0876	1.0876	2.1463	2.1607	2.1607
Br3	2.8559	1.9345		2.4710	2.4710	3.8333	3.0410	3.0410
H4	2.1716	1.0876	2.4710		1.7686	2.5151	2.5164	3.0753
H5	2.1716	1.0876	2.4710	1.7686		2.5151	3.0753	2.5164
H6	1.0934	2.1463	3.8333	2.5151	2.5151		1.7714	1.7714
H7	1.0900	2.1607	3.0410	2.5164	3.0753	1.7714		1.7669
H8	1.0900	2.1607	3.0410	3.0753	2.5164	1.7714	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.148	C1	C2	H4	111.999
C1	C2	H5	111.999	C2	C1	H6	109.632
C2	C1	H7	110.975	C2	C1	H8	110.975
Br3	C2	H4	106.291	Br3	C2	H5	106.291
H4	C2	H5	108.791	H6	C1	H7	108.450
H6	C1	H8	108.450	H7	C1	H8	108.282

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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	-0.381
2	C	-0.308
3	Br	-0.059
4	H	0.161
5	H	0.161
6	H	0.131
7	H	0.148
8	H	0.148

	x	y	z	Total
	0.445	-1.996	0.000	2.045
CHELPG
AIM
ESP

	x	y	z
x	5.508	-0.156	-0.000
y	-0.156	7.757	0.000
z	-0.000	0.000	5.227

<r²>	104.107
(<r²>)^1/2	10.203

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

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