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	hartrees
Energy at 0K	-2651.916188
Energy at 298.15K	-2651.911079
HF Energy	-2648.624209
Nuclear repulsion energy	164.297720

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'	3279	3279	41.15	71.16	0.06	0.11
2	A'	3262	3262	5.15	115.64	0.54	0.70
3	A'	3191	3191	27.55	127.00	0.08	0.14
4	A'	1633	1633	1.43	8.62	0.74	0.85
5	A'	1625	1625	1.71	15.05	0.75	0.85
6	A'	1550	1550	2.59	4.10	0.73	0.85
7	A'	1410	1410	78.56	2.61	0.65	0.79
8	A'	1165	1165	0.86	5.50	0.32	0.48
9	A'	1043	1043	12.64	5.92	0.72	0.84
10	A'	616	616	29.21	25.32	0.30	0.46
11	A'	311	311	2.36	2.61	0.42	0.59
12	A"	3344	3344	14.72	45.90	0.75	0.86
13	A"	3287	3287	15.24	79.67	0.75	0.86
14	A"	1623	1623	6.28	17.89	0.75	0.86
15	A"	1379	1379	0.38	5.90	0.75	0.86
16	A"	1133	1133	0.24	5.53	0.75	0.86
17	A"	830	830	3.11	0.36	0.75	0.86
18	A"	281	281	0.05	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.028	0.000
C2	0.601	-1.065	0.000
Br3	0.000	0.792	0.000
H4	1.217	-1.174	0.881
H5	1.217	-1.174	-0.881
H6	-0.202	-3.052	0.000
H7	-1.194	-1.888	0.881
H8	-1.194	-1.888	-0.881

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5193	2.8785	2.1721	2.1721	1.0897	1.0860	1.0860
C2	1.5193		1.9522	1.0813	1.0813	2.1431	2.1620	2.1620
Br3	2.8785	1.9522		2.4750	2.4750	3.8499	3.0641	3.0641
H4	2.1721	1.0813	2.4750		1.7628	2.5139	2.5151	3.0711
H5	2.1721	1.0813	2.4750	1.7628		2.5139	3.0711	2.5151
H6	1.0897	2.1431	3.8499	2.5139	2.5139		1.7648	1.7648
H7	1.0860	2.1620	3.0641	2.5151	3.0711	1.7648		1.7619
H8	1.0860	2.1620	3.0641	3.0711	2.5151	1.7648	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.421	C1	C2	H4	112.179
C1	C2	H5	112.179	C2	C1	H6	109.344
C2	C1	H7	111.078	C2	C1	H8	111.078
Br3	C2	H4	105.739	Br3	C2	H5	105.739
H4	C2	H5	109.191	H6	C1	H7	108.416
H6	C1	H8	108.416	H7	C1	H8	108.431

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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