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	hartrees
Energy at 0K	-2651.041463
Energy at 298.15K
HF Energy	-2651.041463
Nuclear repulsion energy	163.832765

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'	3257	2959	37.11	89.79	0.05	0.09
2	A'	3232	2936	10.30	109.17	0.58	0.74
3	A'	3167	2877	28.42	153.53	0.08	0.14
4	A'	1615	1467	1.83	6.64	0.75	0.86
5	A'	1611	1463	1.59	10.86	0.68	0.81
6	A'	1537	1397	2.76	2.32	0.75	0.86
7	A'	1402	1274	85.08	4.52	0.61	0.76
8	A'	1160	1054	0.66	4.66	0.28	0.43
9	A'	1039	944	14.23	5.96	0.72	0.84
10	A'	599	544	32.08	27.89	0.29	0.45
11	A'	307	279	2.57	2.81	0.45	0.62
12	A"	3319	3016	14.52	44.99	0.75	0.86
13	A"	3257	2959	17.56	77.24	0.75	0.86
14	A"	1603	1456	7.70	10.99	0.75	0.86
15	A"	1371	1245	0.62	3.47	0.75	0.86
16	A"	1130	1026	0.48	4.33	0.75	0.86
17	A"	831	755	3.42	0.21	0.75	0.86
18	A"	279	253	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.037	0.000
C2	0.597	-1.073	0.000
Br3	0.000	0.797	0.000
H4	1.211	-1.175	0.881
H5	1.211	-1.175	-0.881
H6	-0.190	-3.056	0.000
H7	-1.190	-1.903	0.880
H8	-1.190	-1.903	-0.880

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5156	2.8912	2.1680	2.1680	1.0875	1.0834	1.0834
C2	1.5156		1.9630	1.0783	1.0783	2.1329	2.1583	2.1583
Br3	2.8912	1.9630		2.4757	2.4757	3.8569	3.0790	3.0790
H4	2.1680	1.0783	2.4757		1.7615	2.5054	2.5095	3.0654
H5	2.1680	1.0783	2.4757	1.7615		2.5054	3.0654	2.5095
H6	1.0875	2.1329	3.8569	2.5054	2.5054		1.7611	1.7611
H7	1.0834	2.1583	3.0790	2.5095	3.0654	1.7611		1.7593
H8	1.0834	2.1583	3.0790	3.0654	2.5095	1.7611	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.784	C1	C2	H4	112.299
C1	C2	H5	112.299	C2	C1	H6	108.935
C2	C1	H7	111.195	C2	C1	H8	111.195
Br3	C2	H4	105.237	Br3	C2	H5	105.237
H4	C2	H5	109.523	H6	C1	H7	108.436
H6	C1	H8	108.436	H7	C1	H8	108.565

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

using model chemistry: HF/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	-0.229
2	C	-0.245
3	Br	-0.140
4	H	0.146
5	H	0.146
6	H	0.098
7	H	0.112
8	H	0.112

	x	y	z	Total
	0.558	-2.410	0.000	2.474
CHELPG
AIM
ESP

	x	y	z
x	4.726	-0.361	0.000
y	-0.361	7.667	0.000
z	0.000	0.000	4.343

<r²>	106.138
(<r²>)^1/2	10.302

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

using model chemistry: HF/6-311G**

States and conformations

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