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	hartrees
Energy at 0K	-2649.352756
Energy at 298.15K
HF Energy	-2648.728817
Nuclear repulsion energy	166.393948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	2995	16.09
2	A'	3152	2968	7.71
3	A'	3101	2920	14.48
4	A'	1543	1453	1.64
5	A'	1532	1443	1.39
6	A'	1454	1369	4.03
7	A'	1326	1248	39.65
8	A'	1112	1048	0.29
9	A'	1014	955	9.42
10	A'	633	596	8.95
11	A'	305	287	1.06
12	A"	3218	3030	9.70
13	A"	3194	3007	2.74
14	A"	1535	1445	7.52
15	A"	1308	1231	0.31
16	A"	1075	1013	0.06
17	A"	793	747	3.37
18	A"	272	256	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-1.996	0.000
C2	0.600	-1.038	0.000
Br3	0.000	0.779	0.000
H4	1.222	-1.166	0.882
H5	1.222	-1.166	-0.882
H6	-0.211	-3.026	0.000
H7	-1.195	-1.849	0.882
H8	-1.195	-1.849	-0.882

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5156	2.8333	2.1659	2.1659	1.0917	1.0890	1.0890
C2	1.5156		1.9130	1.0866	1.0866	2.1473	2.1585	2.1585
Br3	2.8333	1.9130		2.4603	2.4603	3.8102	3.0182	3.0182
H4	2.1659	1.0866	2.4603		1.7638	2.5080	2.5112	3.0691
H5	2.1659	1.0866	2.4603	1.7638		2.5080	3.0691	2.5112
H6	1.0917	2.1473	3.8102	2.5080	2.5080		1.7695	1.7695
H7	1.0890	2.1585	3.0182	2.5112	3.0691	1.7695		1.7649
H8	1.0890	2.1585	3.0182	3.0691	2.5112	1.7695	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.927	C1	C2	H4	111.621
C1	C2	H5	111.621	C2	C1	H6	109.819
C2	C1	H7	110.871	C2	C1	H8	110.871
Br3	C2	H4	106.963	Br3	C2	H5	106.963
H4	C2	H5	108.517	H6	C1	H7	108.470
H6	C1	H8	108.470	H7	C1	H8	108.265

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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