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	hartrees
Energy at 0K	-496.023039
Energy at 298.15K
HF Energy	-496.023039
Nuclear repulsion energy	125.510526

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'	3027	3027	25.39	73.49	0.05	0.10
2	A'	3010	3010	2.54	127.62	0.37	0.54
3	A'	2950	2950	21.12	224.34	0.11	0.20
4	A'	1467	1467	2.07	6.32	0.75	0.85
5	A'	1452	1452	0.73	8.00	0.75	0.86
6	A'	1378	1378	3.69	3.40	0.61	0.76
7	A'	1230	1230	55.20	5.71	0.52	0.69
8	A'	1040	1040	0.06	3.39	0.34	0.51
9	A'	939	939	19.61	4.14	0.72	0.84
10	A'	518	518	16.68	18.98	0.22	0.36
11	A'	270	270	2.55	3.57	0.37	0.54
12	A"	3081	3081	10.76	32.82	0.75	0.86
13	A"	3037	3037	9.29	80.49	0.75	0.86
14	A"	1449	1449	8.68	8.85	0.75	0.86
15	A"	1231	1231	0.29	1.41	0.75	0.86
16	A"	993	993	0.10	3.84	0.75	0.86
17	A"	757	757	3.75	0.15	0.75	0.86
18	A"	247	247	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.069	0.000
C2	0.602	-1.108	0.000
Br3	0.000	0.812	0.000
H4	1.223	-1.196	0.893
H5	1.223	-1.196	-0.893
H6	-0.196	-3.102	0.000
H7	-1.202	-1.936	0.889
H8	-1.202	-1.936	-0.889

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5203	2.9384	2.1899	2.1899	1.1004	1.0952	1.0952
C2	1.5203		2.0121	1.0912	1.0912	2.1481	2.1751	2.1751
Br3	2.9384	2.0121		2.5152	2.5152	3.9192	3.1290	3.1290
H4	2.1899	1.0912	2.5152		1.7856	2.5386	2.5357	3.0989
H5	2.1899	1.0912	2.5152	1.7856		2.5386	3.0989	2.5357
H6	1.1004	2.1481	3.9192	2.5386	2.5386		1.7776	1.7776
H7	1.0952	2.1751	3.1290	2.5357	3.0989	1.7776		1.7772
H8	1.0952	2.1751	3.1290	3.0989	2.5357	1.7776	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.819	C1	C2	H4	112.943
C1	C2	H5	112.943	C2	C1	H6	109.049
C2	C1	H7	111.495	C2	C1	H8	111.495
Br3	C2	H4	104.329	Br3	C2	H5	104.329
H4	C2	H5	109.804	H6	C1	H7	108.113
H6	C1	H8	108.113	H7	C1	H8	108.461

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

using model chemistry: BLYP/cc-pVTZ-PP

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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Number	Element	Mulliken
1	C	-0.255
2	C	-0.166
3	Br	-0.125
4	H	0.121
5	H	0.121
6	H	0.094
7	H	0.105
8	H	0.105

	x	y	z	Total
	0.430	-2.059	0.000	2.103
CHELPG
AIM
ESP

	x	y	z
x	5.967	-0.105	0.000
y	-0.105	8.992	0.000
z	0.000	0.000	5.521

<r²>	102.407
(<r²>)^1/2	10.120

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

using model chemistry: BLYP/cc-pVTZ-PP

States and conformations

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