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	hartrees
Energy at 0K	-2651.040934
Energy at 298.15K
HF Energy	-2651.040934
Nuclear repulsion energy	163.591512

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'	3270	2969	39.98	80.82	0.07	0.13
2	A'	3257	2957	1.97	134.40	0.46	0.63
3	A'	3182	2890	27.21	149.12	0.07	0.12
4	A'	1595	1449	1.26	12.58	0.74	0.85
5	A'	1592	1446	1.62	5.26	0.72	0.84
6	A'	1520	1380	2.18	2.72	0.75	0.86
7	A'	1383	1256	80.72	4.46	0.65	0.78
8	A'	1158	1051	0.25	5.24	0.27	0.42
9	A'	1041	946	14.93	5.23	0.71	0.83
10	A'	595	541	31.55	26.01	0.29	0.45
11	A'	307	279	2.70	3.37	0.44	0.61
12	A"	3338	3031	11.32	46.04	0.75	0.86
13	A"	3284	2981	13.36	86.69	0.75	0.86
14	A"	1582	1436	7.69	13.17	0.75	0.86
15	A"	1359	1234	0.45	3.31	0.75	0.86
16	A"	1116	1013	0.20	4.72	0.75	0.86
17	A"	827	751	3.44	0.23	0.75	0.86
18	A"	282	257	0.03	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.037	0.000
C2	0.597	-1.076	0.000
Br3	0.000	0.797	0.000
H4	1.217	-1.176	0.886
H5	1.217	-1.176	-0.886
H6	-0.191	-3.062	0.000
H7	-1.195	-1.901	0.885
H8	-1.195	-1.901	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5147	2.8914	2.1747	2.1747	1.0938	1.0900	1.0900
C2	1.5147		1.9656	1.0858	1.0858	2.1371	2.1622	2.1622
Br3	2.8914	1.9656		2.4818	2.4818	3.8637	3.0801	3.0801
H4	2.1747	1.0858	2.4818		1.7725	2.5145	2.5178	3.0783
H5	2.1747	1.0858	2.4818	1.7725		2.5145	3.0783	2.5178
H6	1.0938	2.1371	3.8637	2.5145	2.5145		1.7718	1.7718
H7	1.0900	2.1622	3.0801	2.5178	3.0783	1.7718		1.7698
H8	1.0900	2.1622	3.0801	3.0783	2.5178	1.7718	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.703	C1	C2	H4	112.451
C1	C2	H5	112.451	C2	C1	H6	108.957
C2	C1	H7	111.176	C2	C1	H8	111.176
Br3	C2	H4	105.165	Br3	C2	H5	105.165
H4	C2	H5	109.413	H6	C1	H7	108.451
H6	C1	H8	108.451	H7	C1	H8	108.552

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

using model chemistry: HF/cc-pVDZ

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	-0.033
2	C	-0.124
3	Br	-0.167
4	H	0.088
5	H	0.088
6	H	0.041
7	H	0.053
8	H	0.053

	x	y	z	Total
	0.533	-2.334	0.000	2.394
CHELPG
AIM
ESP

	x	y	z
x	4.629	-0.370	0.000
y	-0.370	7.435	0.000
z	0.000	0.000	4.252

<r²>	106.165
(<r²>)^1/2	10.304

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

using model chemistry: HF/cc-pVDZ

States and conformations

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