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	hartrees
Energy at 0K	-2651.864473
Energy at 298.15K
HF Energy	-2651.098044
Nuclear repulsion energy	164.986261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3138	26.19
2	A'	3125	3125	1.34
3	A'	3062	3062	17.62
4	A'	1518	1518	1.83
5	A'	1506	1506	1.22
6	A'	1438	1438	4.10
7	A'	1313	1313	46.77
8	A'	1103	1103	0.06
9	A'	1001	1001	10.66
10	A'	608	608	11.41
11	A'	293	293	1.21
12	A"	3191	3191	7.83
13	A"	3150	3150	7.77
14	A"	1508	1508	8.56
15	A"	1292	1292	0.31
16	A"	1061	1061	0.20
17	A"	779	779	2.86
18	A"	270	270	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.016	0.000
C2	0.599	-1.061	0.000
Br3	0.000	0.788	0.000
H4	1.216	-1.171	0.883
H5	1.216	-1.171	-0.883
H6	-0.206	-3.042	0.000
H7	-1.192	-1.870	0.881
H8	-1.192	-1.870	-0.881

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5124	2.8621	2.1667	2.1667	1.0895	1.0864	1.0864
C2	1.5124		1.9433	1.0826	1.0826	2.1388	2.1537	2.1537
Br3	2.8621	1.9433		2.4691	2.4691	3.8356	3.0433	3.0433
H4	2.1667	1.0826	2.4691		1.7655	2.5105	2.5071	3.0654
H5	2.1667	1.0826	2.4691	1.7655		2.5105	3.0654	2.5071
H6	1.0895	2.1388	3.8356	2.5105	2.5105		1.7665	1.7665
H7	1.0864	2.1537	3.0433	2.5071	3.0654	1.7665		1.7624
H8	1.0864	2.1537	3.0433	3.0654	2.5071	1.7665	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.222	C1	C2	H4	112.160
C1	C2	H5	112.160	C2	C1	H6	109.505
C2	C1	H7	110.876	C2	C1	H8	110.876
Br3	C2	H4	105.832	Br3	C2	H5	105.832
H4	C2	H5	109.254	H6	C1	H7	108.556
H6	C1	H8	108.556	H7	C1	H8	108.407

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

using model chemistry: CCSD=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

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