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	hartrees
Energy at 0K	-2640.247092
Energy at 298.15K
HF Energy	-2640.137906
Nuclear repulsion energy	163.130442

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'	3151	3151	21.66	47.63	0.50	0.67
2	A'	3135	3135	2.64	108.97	0.24	0.39
3	A'	3079	3079	14.70	120.11	0.08	0.15
4	A'	1587	1587	3.68	16.48	0.73	0.84
5	A'	1562	1562	3.52	15.80	0.75	0.86
6	A'	1487	1487	7.27	5.79	0.64	0.78
7	A'	1333	1333	48.35	2.92	0.62	0.77
8	A'	1103	1103	3.19	5.26	0.50	0.67
9	A'	983	983	11.60	4.42	0.71	0.83
10	A'	591	591	12.30	18.01	0.28	0.43
11	A'	291	291	2.05	2.28	0.44	0.61
12	A"	3203	3203	10.59	25.59	0.75	0.86
13	A"	3166	3166	5.43	77.18	0.75	0.86
14	A"	1575	1575	9.71	23.18	0.75	0.86
15	A"	1324	1324	0.65	7.72	0.75	0.86
16	A"	1078	1078	0.00	7.16	0.75	0.86
17	A"	807	807	6.36	0.60	0.75	0.86
18	A"	266	266	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.585	-2.032	0.000
C2	0.614	-1.081	0.000
Br3	0.000	0.796	0.000
H4	1.228	-1.194	0.892
H5	1.228	-1.194	-0.892
H6	-0.231	-3.068	0.000
H7	-1.201	-1.870	0.887
H8	-1.201	-1.870	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5306	2.8877	2.1872	2.1872	1.0953	1.0915	1.0915
C2	1.5306		1.9748	1.0885	1.0885	2.1601	2.1687	2.1687
Br3	2.8877	1.9748		2.5031	2.5031	3.8714	3.0555	3.0555
H4	2.1872	1.0885	2.5031		1.7832	2.5371	2.5211	3.0851
H5	2.1872	1.0885	2.5031	1.7832		2.5371	3.0851	2.5211
H6	1.0953	2.1601	3.8714	2.5371	2.5371		1.7782	1.7782
H7	1.0915	2.1687	3.0555	2.5211	3.0851	1.7782		1.7733
H8	1.0915	2.1687	3.0555	3.0851	2.5211	1.7782	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.292	C1	C2	H4	112.148
C1	C2	H5	112.148	C2	C1	H6	109.576
C2	C1	H7	110.481	C2	C1	H8	110.481
Br3	C2	H4	105.947	Br3	C2	H5	105.947
H4	C2	H5	109.996	H6	C1	H7	108.806
H6	C1	H8	108.806	H7	C1	H8	108.650

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

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

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