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	hartrees
Energy at 0K	-2652.941210
Energy at 298.15K
HF Energy	-2652.738528
Nuclear repulsion energy	163.287699

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'	3137	3137	28.36	62.68	0.31	0.47
2	A'	3124	3124	0.86	136.65	0.26	0.41
3	A'	3060	3060	18.91	183.94	0.06	0.11
4	A'	1516	1516	2.63	6.57	0.75	0.86
5	A'	1505	1505	1.10	11.08	0.74	0.85
6	A'	1436	1436	4.55	3.28	0.69	0.82
7	A'	1305	1305	63.73	5.12	0.63	0.77
8	A'	1093	1093	0.04	4.56	0.35	0.52
9	A'	986	986	14.86	5.27	0.74	0.85
10	A'	569	569	16.82	20.32	0.30	0.46
11	A'	288	288	2.07	2.40	0.49	0.65
12	A"	3196	3196	9.21	34.23	0.75	0.86
13	A"	3154	3154	8.44	80.38	0.75	0.86
14	A"	1502	1502	9.39	11.02	0.75	0.86
15	A"	1283	1283	0.61	3.63	0.75	0.86
16	A"	1049	1049	0.34	4.62	0.75	0.86
17	A"	785	785	3.38	0.20	0.75	0.86
18	A"	269	269	0.01	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.039	0.000
C2	0.598	-1.083	0.000
Br3	0.000	0.799	0.000
H4	1.216	-1.185	0.886
H5	1.216	-1.185	-0.886
H6	-0.197	-3.065	0.000
H7	-1.194	-1.901	0.883
H8	-1.194	-1.901	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5117	2.8950	2.1709	2.1709	1.0923	1.0883	1.0883
C2	1.5117		1.9745	1.0848	1.0848	2.1356	2.1591	2.1591
Br3	2.8950	1.9745		2.4896	2.4896	3.8686	3.0817	3.0817
H4	2.1709	1.0848	2.4896		1.7721	2.5131	2.5141	3.0740
H5	2.1709	1.0848	2.4896	1.7721		2.5131	3.0740	2.5141
H6	1.0923	2.1356	3.8686	2.5131	2.5131		1.7680	1.7680
H7	1.0883	2.1591	3.0817	2.5141	3.0740	1.7680		1.7656
H8	1.0883	2.1591	3.0817	3.0740	2.5141	1.7680	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.595	C1	C2	H4	112.424
C1	C2	H5	112.424	C2	C1	H6	109.136
C2	C1	H7	111.246	C2	C1	H8	111.246
Br3	C2	H4	105.194	Br3	C2	H5	105.194
H4	C2	H5	109.526	H6	C1	H7	108.349
H6	C1	H8	108.349	H7	C1	H8	108.426

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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	-0.315
2	C	-0.145
3	Br	-0.164
4	H	0.134
5	H	0.134
6	H	0.111
7	H	0.123
8	H	0.123

	x	y	z	Total
	0.489	-2.163	0.000	2.218
CHELPG
AIM
ESP

	x	y	z
x	5.220	-0.296	-0.000
y	-0.296	8.208	-0.001
z	-0.000	-0.001	4.863

<r²>	106.654
(<r²>)^1/2	10.327

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

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