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	hartrees
Energy at 0K	-2651.489048
Energy at 298.15K
HF Energy	-2651.033291
Nuclear repulsion energy	163.231457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3104	2988
2	A'	3086	2971
3	A'	3026	2914
4	A'	1521	1464
5	A'	1508	1452
6	A'	1441	1387
7	A'	1315	1266
8	A'	1097	1056
9	A'	991	954
10	A'	578	557
11	A'	292	281
12	A"	3153	3036
13	A"	3119	3003
14	A"	1510	1454
15	A"	1285	1237
16	A"	1062	1022
17	A"	780	751
18	A"	277	266

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	-2.036	0.000
C2	0.603	-1.076	0.000
Br3	0.000	0.797	0.000
H4	1.226	-1.189	0.891
H5	1.226	-1.189	-0.891
H6	-0.206	-3.071	0.000
H7	-1.202	-1.892	0.888
H8	-1.202	-1.892	-0.888

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5216	2.8916	2.1825	2.1825	1.0994	1.0957	1.0957
C2	1.5216		1.9682	1.0931	1.0931	2.1530	2.1711	2.1711
Br3	2.8916	1.9682		2.4985	2.4985	3.8739	3.0767	3.0767
H4	2.1825	1.0931	2.4985		1.7827	2.5275	2.5276	3.0914
H5	2.1825	1.0931	2.4985	1.7827		2.5275	3.0914	2.5276
H6	1.0994	2.1530	3.8739	2.5275	2.5275		1.7807	1.7807
H7	1.0957	2.1711	3.0767	2.5276	3.0914	1.7807		1.7770
H8	1.0957	2.1711	3.0767	3.0914	2.5276	1.7807	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.269	C1	C2	H4	112.136
C1	C2	H5	112.136	C2	C1	H6	109.407
C2	C1	H7	111.060	C2	C1	H8	111.060
Br3	C2	H4	105.833	Br3	C2	H5	105.833
H4	C2	H5	109.256	H6	C1	H7	108.435
H6	C1	H8	108.435	H7	C1	H8	108.366

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

using model chemistry: QCISD(T)/6-311G*

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(T)/6-311G*

States and conformations

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