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	hartrees
Energy at 0K	-2652.849360
Energy at 298.15K
HF Energy	-2652.695549
Nuclear repulsion energy	163.027296

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'	3134	3134	22.74	70.18	0.57	0.73
2	A'	3117	3117	5.23	129.45	0.12	0.21
3	A'	3052	3052	19.33	211.46	0.05	0.10
4	A'	1486	1486	1.92	3.22	0.75	0.86
5	A'	1469	1469	0.89	5.24	0.69	0.82
6	A'	1398	1398	5.07	1.63	0.60	0.75
7	A'	1269	1269	52.31	6.77	0.26	0.41
8	A'	1085	1085	0.12	4.73	0.14	0.24
9	A'	977	977	15.20	3.43	0.64	0.78
10	A'	567	567	16.63	22.01	0.17	0.30
11	A'	288	288	1.95	2.97	0.26	0.41
12	A"	3190	3190	7.87	31.60	0.75	0.86
13	A"	3153	3153	8.07	68.10	0.75	0.86
14	A"	1472	1472	9.32	5.62	0.75	0.86
15	A"	1260	1260	0.24	0.84	0.75	0.86
16	A"	1033	1033	0.09	1.26	0.75	0.86
17	A"	770	770	3.13	0.01	0.75	0.86
18	A"	259	259	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.039	0.000
C2	0.601	-1.082	0.000
Br3	0.000	0.799	0.000
H4	1.223	-1.185	0.893
H5	1.223	-1.185	-0.893
H6	-0.199	-3.072	0.000
H7	-1.200	-1.897	0.890
H8	-1.200	-1.897	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5171	2.8954	2.1827	2.1827	1.0999	1.0960	1.0960
C2	1.5171		1.9746	1.0934	1.0934	2.1448	2.1683	2.1683
Br3	2.8954	1.9746		2.4961	2.4961	3.8758	3.0822	3.0822
H4	2.1827	1.0934	2.4961		1.7868	2.5259	2.5258	3.0918
H5	2.1827	1.0934	2.4961	1.7868		2.5259	3.0918	2.5258
H6	1.0999	2.1448	3.8758	2.5259	2.5259		1.7817	1.7817
H7	1.0960	2.1683	3.0822	2.5258	3.0918	1.7817		1.7798
H8	1.0960	2.1683	3.0822	3.0918	2.5258	1.7817	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.361	C1	C2	H4	112.455
C1	C2	H5	112.455	C2	C1	H6	109.034
C2	C1	H7	111.126	C2	C1	H8	111.126
Br3	C2	H4	105.252	Br3	C2	H5	105.252
H4	C2	H5	109.587	H6	C1	H7	108.456
H6	C1	H8	108.456	H7	C1	H8	108.567

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

using model chemistry: B2PLYP=FULL/daug-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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All results from a given calculation for C2H5Br (Ethyl bromide)

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

States and conformations

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