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	hartrees
Energy at 0K	-2653.537055
Energy at 298.15K
HF Energy	-2653.537055
Nuclear repulsion energy	163.812614

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'	3143	3012	18.83	72.29	0.64	0.78
2	A'	3121	2991	6.69	125.50	0.09	0.17
3	A'	3059	2931	18.15	209.06	0.05	0.10
4	A'	1474	1413	2.17	3.69	0.75	0.86
5	A'	1462	1401	1.31	4.15	0.72	0.83
6	A'	1392	1334	6.94	2.01	0.58	0.73
7	A'	1266	1213	49.04	5.72	0.32	0.49
8	A'	1092	1047	0.24	3.93	0.16	0.28
9	A'	980	939	17.09	3.31	0.58	0.73
10	A'	579	555	16.03	19.79	0.18	0.31
11	A'	289	277	2.10	2.60	0.29	0.45
12	A"	3196	3063	7.45	27.16	0.75	0.86
13	A"	3162	3030	6.52	72.67	0.75	0.86
14	A"	1459	1398	10.26	5.33	0.75	0.86
15	A"	1256	1203	0.34	0.81	0.75	0.86
16	A"	1030	987	0.03	1.18	0.75	0.86
17	A"	769	737	3.82	0.01	0.75	0.86
18	A"	259	249	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.029	0.000
C2	0.597	-1.073	0.000
Br3	0.000	0.795	0.000
H4	1.220	-1.176	0.892
H5	1.220	-1.176	-0.892
H6	-0.192	-3.061	0.000
H7	-1.197	-1.893	0.889
H8	-1.197	-1.893	-0.889

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5101	2.8815	2.1764	2.1764	1.0995	1.0956	1.0956
C2	1.5101		1.9611	1.0933	1.0933	2.1386	2.1634	2.1634
Br3	2.8815	1.9611		2.4835	2.4835	3.8607	3.0735	3.0735
H4	2.1764	1.0933	2.4835		1.7849	2.5190	2.5212	3.0873
H5	2.1764	1.0933	2.4835	1.7849		2.5190	3.0873	2.5212
H6	1.0995	2.1386	3.8607	2.5190	2.5190		1.7794	1.7794
H7	1.0956	2.1634	3.0735	2.5212	3.0873	1.7794		1.7789
H8	1.0956	2.1634	3.0735	3.0873	2.5212	1.7794	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.566	C1	C2	H4	112.453
C1	C2	H5	112.453	C2	C1	H6	109.064
C2	C1	H7	111.254	C2	C1	H8	111.254
Br3	C2	H4	105.230	Br3	C2	H5	105.230
H4	C2	H5	109.423	H6	C1	H7	108.318
H6	C1	H8	108.318	H7	C1	H8	108.545

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

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	C	0.456
2	C	-0.155
3	Br	0.167
4	H	-0.095
5	H	-0.095
6	H	-0.095
7	H	-0.091
8	H	-0.091

	x	y	z	Total
	0.472	-2.201	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	6.527	-0.064	0.000
y	-0.064	9.028	0.000
z	0.000	0.000	6.126

<r²>	105.815
(<r²>)^1/2	10.287

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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