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	hartrees
Energy at 0K	-2653.537782
Energy at 298.15K
HF Energy	-2653.537782
Nuclear repulsion energy	163.813089

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'	3141	3141	19.72	73.89	0.63	0.77
2	A'	3119	3119	6.52	126.29	0.10	0.18
3	A'	3056	3056	18.52	212.16	0.05	0.09
4	A'	1476	1476	2.34	3.46	0.75	0.86
5	A'	1460	1460	1.20	4.46	0.72	0.84
6	A'	1390	1390	7.13	2.22	0.57	0.73
7	A'	1263	1263	48.82	6.25	0.27	0.43
8	A'	1091	1091	0.23	4.08	0.15	0.26
9	A'	979	979	16.95	3.24	0.55	0.71
10	A'	579	579	16.10	20.17	0.17	0.29
11	A'	289	289	2.07	2.70	0.26	0.41
12	A"	3193	3193	7.80	27.53	0.75	0.86
13	A"	3159	3159	6.81	72.15	0.75	0.86
14	A"	1460	1460	10.31	5.51	0.75	0.86
15	A"	1254	1254	0.32	0.85	0.75	0.86
16	A"	1030	1030	0.03	1.23	0.75	0.86
17	A"	768	768	3.84	0.01	0.75	0.86
18	A"	259	259	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.030	0.000
C2	0.596	-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	2.8819	2.1762	2.1762	1.0991	1.0952	1.0952
C2	1.5101		1.9610	1.0931	1.0931	2.1384	2.1631	2.1631
Br3	2.8819	1.9610		2.4837	2.4837	3.8606	3.0738	3.0738
H4	2.1762	1.0931	2.4837		1.7836	2.5183	2.5212	3.0867
H5	2.1762	1.0931	2.4837	1.7836		2.5183	3.0867	2.5212
H6	1.0991	2.1384	3.8606	2.5183	2.5183		1.7790	1.7790
H7	1.0952	2.1631	3.0738	2.5212	3.0867	1.7790		1.7780
H8	1.0952	2.1631	3.0738	3.0867	2.5212	1.7790	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.593	C1	C2	H4	112.449
C1	C2	H5	112.449	C2	C1	H6	109.062
C2	C1	H7	111.252	C2	C1	H8	111.252
Br3	C2	H4	105.262	Br3	C2	H5	105.262
H4	C2	H5	109.345	H6	C1	H7	108.329
H6	C1	H8	108.329	H7	C1	H8	108.527

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

using model chemistry: mPW1PW91/daug-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	0.653
2	C	0.244
3	Br	0.233
4	H	-0.322
5	H	-0.322
6	H	-0.281
7	H	-0.102
8	H	-0.102

	x	y	z	Total
	0.465	-2.189	0.000	2.238
CHELPG
AIM
ESP

	x	y	z
x	6.735	-0.037	0.000
y	-0.037	9.112	0.000
z	0.000	0.000	6.338

<r²>	105.828
(<r²>)^1/2	10.287

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

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