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	hartrees
Energy at 0K	-2651.776668
Energy at 298.15K
HF Energy	-2651.143457
Nuclear repulsion energy	164.743325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3011	26.20
2	A'	3115	2998	1.29
3	A'	3052	2937	18.12
4	A'	1522	1465	1.81
5	A'	1513	1456	1.15
6	A'	1437	1383	3.78
7	A'	1306	1257	47.20
8	A'	1102	1060	0.07
9	A'	999	961	10.66
10	A'	600	578	12.50
11	A'	291	280	1.29
12	A"	3181	3062	6.97
13	A"	3140	3022	8.04
14	A"	1511	1454	8.61
15	A"	1287	1238	0.15
16	A"	1057	1017	0.12
17	A"	784	755	2.68
18	A"	261	251	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.017	0.000
C2	0.601	-1.063	0.000
Br3	0.000	0.789	0.000
H4	1.219	-1.169	0.886
H5	1.219	-1.169	-0.886
H6	-0.208	-3.047	0.000
H7	-1.195	-1.870	0.884
H8	-1.195	-1.870	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5145	2.8644	2.1733	2.1733	1.0927	1.0896	1.0896
C2	1.5145		1.9466	1.0859	1.0859	2.1427	2.1584	2.1584
Br3	2.8644	1.9466		2.4711	2.4711	3.8412	3.0463	3.0463
H4	2.1733	1.0859	2.4711		1.7724	2.5195	2.5140	3.0745
H5	2.1733	1.0859	2.4711	1.7724		2.5195	3.0745	2.5140
H6	1.0927	2.1427	3.8412	2.5195	2.5195		1.7716	1.7716
H7	1.0896	2.1584	3.0463	2.5140	3.0745	1.7716		1.7675
H8	1.0896	2.1584	3.0463	3.0745	2.5140	1.7716	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.094	C1	C2	H4	112.344
C1	C2	H5	112.344	C2	C1	H6	109.479
C2	C1	H7	110.904	C2	C1	H8	110.904
Br3	C2	H4	105.620	Br3	C2	H5	105.620
H4	C2	H5	109.395	H6	C1	H7	108.542
H6	C1	H8	108.542	H7	C1	H8	108.401

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

using model chemistry: QCISD/aug-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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All results from a given calculation for C2H5Br (Ethyl bromide)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

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