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	hartrees
Energy at 0K	-2653.394452
Energy at 298.15K
HF Energy	-2653.394452
Nuclear repulsion energy	162.479699

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'	3106	3002	35.91	63.55	0.10	0.18
2	A'	3092	2987	1.10	133.04	0.42	0.59
3	A'	3030	2928	23.76	175.89	0.10	0.18
4	A'	1518	1467	3.36	8.68	0.75	0.86
5	A'	1502	1452	1.55	11.36	0.72	0.84
6	A'	1428	1380	6.30	4.03	0.74	0.85
7	A'	1292	1249	64.30	4.94	0.63	0.77
8	A'	1084	1048	0.29	3.98	0.46	0.63
9	A'	977	944	18.28	4.90	0.72	0.84
10	A'	550	532	18.80	20.12	0.27	0.43
11	A'	284	275	2.47	2.79	0.48	0.65
12	A"	3163	3057	15.67	34.76	0.75	0.86
13	A"	3119	3014	11.33	88.87	0.75	0.86
14	A"	1503	1452	10.85	11.90	0.75	0.86
15	A"	1277	1234	0.90	3.32	0.75	0.86
16	A"	1044	1009	0.44	5.71	0.75	0.86
17	A"	781	754	5.40	0.29	0.75	0.86
18	A"	263	254	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.050	0.000
C2	0.599	-1.090	0.000
Br3	0.000	0.804	0.000
H4	1.220	-1.189	0.887
H5	1.220	-1.189	-0.887
H6	-0.197	-3.080	0.000
H7	-1.199	-1.918	0.885
H8	-1.199	-1.918	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5148	2.9109	2.1783	2.1783	1.0960	1.0914	1.0914
C2	1.5148		1.9862	1.0878	1.0878	2.1428	2.1677	2.1677
Br3	2.9109	1.9862		2.4993	2.4993	3.8884	3.1033	3.1033
H4	2.1783	1.0878	2.4993		1.7741	2.5242	2.5267	3.0859
H5	2.1783	1.0878	2.4993	1.7741		2.5242	3.0859	2.5267
H6	1.0960	2.1428	3.8884	2.5242	2.5242		1.7701	1.7701
H7	1.0914	2.1677	3.1033	2.5267	3.0859	1.7701		1.7691
H8	1.0914	2.1677	3.1033	3.0859	2.5267	1.7701	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.789	C1	C2	H4	112.619
C1	C2	H5	112.619	C2	C1	H6	109.273
C2	C1	H7	111.528	C2	C1	H8	111.528
Br3	C2	H4	105.000	Br3	C2	H5	105.000
H4	C2	H5	109.273	H6	C1	H7	108.049
H6	C1	H8	108.049	H7	C1	H8	108.291

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.604
2	C	-0.492
3	Br	-0.081
4	H	0.253
5	H	0.253
6	H	0.214
7	H	0.228
8	H	0.228

	x	y	z	Total
	0.494	-2.182	0.000	2.237
CHELPG
AIM
ESP

	x	y	z
x	4.912	-0.267	0.000
y	-0.267	7.993	0.000
z	0.000	0.000	4.491

<r²>	107.516
(<r²>)^1/2	10.369

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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