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	hartrees
Energy at 0K	-2652.952087
Energy at 298.15K
HF Energy	-2652.952087
Nuclear repulsion energy	163.812199

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'	3138	3019	18.15	74.50	0.64	0.78
2	A'	3115	2997	6.76	128.20	0.09	0.17
3	A'	3052	2937	17.53	213.95	0.05	0.10
4	A'	1468	1412	2.18	3.71	0.75	0.86
5	A'	1456	1401	1.28	4.23	0.72	0.84
6	A'	1385	1333	7.34	2.15	0.58	0.74
7	A'	1261	1213	48.13	5.72	0.33	0.49
8	A'	1092	1051	0.28	3.91	0.17	0.28
9	A'	978	941	16.92	3.45	0.56	0.72
10	A'	578	556	15.73	19.67	0.18	0.31
11	A'	290	279	2.12	2.57	0.29	0.45
12	A"	3190	3070	7.25	27.48	0.75	0.86
13	A"	3156	3037	6.21	74.70	0.75	0.86
14	A"	1452	1397	10.41	5.45	0.75	0.86
15	A"	1252	1204	0.35	0.78	0.75	0.86
16	A"	1027	988	0.03	1.22	0.75	0.86
17	A"	766	737	3.83	0.01	0.75	0.86
18	A"	260	250	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.028	0.000
C2	0.597	-1.074	0.000
Br3	0.000	0.794	0.000
H4	1.221	-1.177	0.893
H5	1.221	-1.177	-0.893
H6	-0.194	-3.062	0.000
H7	-1.198	-1.890	0.890
H8	-1.198	-1.890	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5095	2.8801	2.1770	2.1770	1.1006	1.0968	1.0968
C2	1.5095		1.9612	1.0946	1.0946	2.1396	2.1637	2.1637
Br3	2.8801	1.9612		2.4848	2.4848	3.8610	3.0716	3.0716
H4	2.1770	1.0946	2.4848		1.7867	2.5206	2.5221	3.0890
H5	2.1770	1.0946	2.4848	1.7867		2.5206	3.0890	2.5221
H6	1.1006	2.1396	3.8610	2.5206	2.5206		1.7814	1.7814
H7	1.0968	2.1637	3.0716	2.5221	3.0890	1.7814		1.7804
H8	1.0968	2.1637	3.0716	3.0890	2.5221	1.7814	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.500	C1	C2	H4	112.466
C1	C2	H5	112.466	C2	C1	H6	109.112
C2	C1	H7	111.242	C2	C1	H8	111.242
Br3	C2	H4	105.259	Br3	C2	H5	105.259
H4	C2	H5	109.408	H6	C1	H7	108.321
H6	C1	H8	108.321	H7	C1	H8	108.512

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

using model chemistry: HSEh1PBE/aug-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	0.515
2	C	-0.106
3	Br	0.168
4	H	-0.119
5	H	-0.119
6	H	-0.117
7	H	-0.111
8	H	-0.111

	x	y	z	Total
	0.471	-2.182	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	6.572	-0.062	0.000
y	-0.062	9.078	0.000
z	0.000	0.000	6.167

<r²>	105.847
(<r²>)^1/2	10.288

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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