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	hartrees
Energy at 0K	-2651.514734
Energy at 298.15K
HF Energy	-2651.040309
Nuclear repulsion energy	163.306772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3156	20.54
2	A'	3127	3127	12.05
3	A'	3071	3071	19.88
4	A'	1501	1501	1.57
5	A'	1491	1491	0.68
6	A'	1419	1419	2.16
7	A'	1296	1296	54.60
8	A'	1099	1099	0.05
9	A'	996	996	9.70
10	A'	591	591	12.30
11	A'	293	293	1.42
12	A"	3198	3198	14.77
13	A"	3171	3171	5.09
14	A"	1488	1488	7.01
15	A"	1273	1273	0.43
16	A"	1046	1046	0.23
17	A"	775	775	3.00
18	A"	273	273	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	-2.036	0.000
C2	0.602	-1.071	0.000
Br3	0.000	0.796	0.000
H4	1.230	-1.184	0.896
H5	1.230	-1.184	-0.896
H6	-0.200	-3.075	0.000
H7	-1.205	-1.891	0.894
H8	-1.205	-1.891	-0.894

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5230	2.8902	2.1889	2.1889	1.1053	1.1023	1.1023
C2	1.5230		1.9616	1.1000	1.1000	2.1585	2.1762	2.1762
Br3	2.8902	1.9616		2.4976	2.4976	3.8764	3.0779	3.0779
H4	2.1889	1.1000	2.4976		1.7915	2.5341	2.5353	3.1035
H5	2.1889	1.1000	2.4976	1.7915		2.5341	3.1035	2.5353
H6	1.1053	2.1585	3.8764	2.5341	2.5341		1.7918	1.7918
H7	1.1023	2.1762	3.0779	2.5353	3.1035	1.7918		1.7882
H8	1.1023	2.1762	3.0779	3.1035	2.5353	1.7918	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.459	C1	C2	H4	112.119
C1	C2	H5	112.119	C2	C1	H6	109.394
C2	C1	H7	110.963	C2	C1	H8	110.963
Br3	C2	H4	105.864	Br3	C2	H5	105.864
H4	C2	H5	109.038	H6	C1	H7	108.520
H6	C1	H8	108.520	H7	C1	H8	108.413

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

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