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	hartrees
Energy at 0K	-2650.480739
Energy at 298.15K
HF Energy	-2650.480739
Nuclear repulsion energy	164.063900

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'	3155	3000	21.05	66.47	0.59	0.75
2	A'	3136	2982	5.38	113.58	0.20	0.33
3	A'	3073	2923	17.53	144.37	0.07	0.13
4	A'	1526	1451	2.98	11.58	0.73	0.85
5	A'	1514	1440	0.97	13.09	0.75	0.85
6	A'	1437	1366	6.86	7.13	0.68	0.81
7	A'	1298	1234	57.04	3.21	0.64	0.78
8	A'	1103	1049	0.18	4.40	0.47	0.64
9	A'	994	945	15.73	4.00	0.71	0.83
10	A'	582	554	15.22	17.46	0.26	0.41
11	A'	291	277	2.38	2.19	0.40	0.57
12	A"	3208	3051	10.00	29.12	0.75	0.86
13	A"	3172	3017	5.92	84.56	0.75	0.86
14	A"	1512	1438	9.83	18.87	0.75	0.86
15	A"	1283	1220	0.57	5.52	0.75	0.86
16	A"	1046	994	0.04	5.79	0.75	0.86
17	A"	778	740	5.07	0.35	0.75	0.86
18	A"	267	254	0.02	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.024	0.000
C2	0.600	-1.072	0.000
Br3	0.000	0.793	0.000
H4	1.222	-1.176	0.889
H5	1.222	-1.176	-0.889
H6	-0.208	-3.058	0.000
H7	-1.198	-1.879	0.886
H8	-1.198	-1.879	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5107	2.8743	2.1757	2.1757	1.0971	1.0935	1.0935
C2	1.5107		1.9592	1.0904	1.0904	2.1436	2.1605	2.1605
Br3	2.8743	1.9592		2.4825	2.4825	3.8564	3.0593	3.0593
H4	2.1757	1.0904	2.4825		1.7787	2.5250	2.5199	3.0826
H5	2.1757	1.0904	2.4825	1.7787		2.5250	3.0826	2.5199
H6	1.0971	2.1436	3.8564	2.5250	2.5250		1.7763	1.7763
H7	1.0935	2.1605	3.0593	2.5199	3.0826	1.7763		1.7722
H8	1.0935	2.1605	3.0593	3.0826	2.5199	1.7763	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.203	C1	C2	H4	112.530
C1	C2	H5	112.530	C2	C1	H6	109.553
C2	C1	H7	111.111	C2	C1	H8	111.111
Br3	C2	H4	105.405	Br3	C2	H5	105.405
H4	C2	H5	109.292	H6	C1	H7	108.359
H6	C1	H8	108.359	H7	C1	H8	108.262

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.513
2	C	-0.348
3	Br	-0.144
4	H	0.216
5	H	0.216
6	H	0.181
7	H	0.196
8	H	0.196

	x	y	z	Total
	0.467	-2.091	0.000	2.142
CHELPG
AIM
ESP

	x	y	z
x	4.864	-0.229	0.000
y	-0.229	7.347	0.000
z	0.000	0.000	4.609

<r²>	105.132
(<r²>)^1/2	10.253

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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