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	hartrees
Energy at 0K	-2652.979992
Energy at 298.15K	-2652.988239
HF Energy	-2652.790193
Nuclear repulsion energy	163.828706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3001	25.11
2	A'	3114	2987	1.89
3	A'	3053	2929	18.40
4	A'	1513	1452	2.14
5	A'	1499	1438	1.29
6	A'	1423	1365	4.12
7	A'	1288	1236	52.16
8	A'	1087	1043	0.06
9	A'	983	943	14.87
10	A'	572	549	15.11
11	A'	287	275	1.82
12	A"	3182	3053	8.89
13	A"	3144	3016	7.22
14	A"	1499	1438	8.94
15	A"	1277	1225	0.35
16	A"	1043	1001	0.15
17	A"	779	748	3.59
18	A"	260	249	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.032	0.000
C2	0.599	-1.076	0.000
Br3	0.000	0.795	0.000
H4	1.216	-1.177	0.886
H5	1.216	-1.177	-0.886
H6	-0.202	-3.057	0.000
H7	-1.193	-1.890	0.882
H8	-1.193	-1.890	-0.882

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5130	2.8844	2.1717	2.1717	1.0912	1.0873	1.0873
C2	1.5130		1.9646	1.0840	1.0840	2.1375	2.1572	2.1572
Br3	2.8844	1.9646		2.4807	2.4807	3.8580	3.0680	3.0680
H4	2.1717	1.0840	2.4807		1.7713	2.5158	2.5121	3.0719
H5	2.1717	1.0840	2.4807	1.7713		2.5158	3.0719	2.5121
H6	1.0912	2.1375	3.8580	2.5158	2.5158		1.7674	1.7674
H7	1.0873	2.1572	3.0680	2.5121	3.0719	1.7674		1.7647
H8	1.0873	2.1572	3.0680	3.0719	2.5121	1.7674	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.422	C1	C2	H4	112.442
C1	C2	H5	112.442	C2	C1	H6	109.264
C2	C1	H7	111.060	C2	C1	H8	111.060
Br3	C2	H4	105.237	Br3	C2	H5	105.237
H4	C2	H5	109.580	H6	C1	H7	108.447
H6	C1	H8	108.447	H7	C1	H8	108.488

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.308
2	C	-0.171
3	Br	-0.145
4	H	0.135
5	H	0.135
6	H	0.112
7	H	0.121
8	H	0.121

	x	y	z	Total
	0.467	-2.104	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	5.620	-0.180	0.000
y	-0.180	8.416	0.000
z	0.000	0.000	5.178

<r²>	105.999
(<r²>)^1/2	10.296

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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