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	hartrees
Energy at 0K	-2653.350855
Energy at 298.15K
HF Energy	-2653.350855
Nuclear repulsion energy	163.370756

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'	3124	3014	19.37	71.72	0.63	0.77
2	A'	3104	2994	6.25	127.81	0.10	0.18
3	A'	3041	2934	18.35	213.18	0.05	0.10
4	A'	1467	1415	2.15	3.78	0.75	0.86
5	A'	1454	1402	1.25	4.17	0.72	0.84
6	A'	1384	1335	6.60	2.17	0.56	0.72
7	A'	1257	1212	49.21	5.79	0.33	0.49
8	A'	1084	1045	0.28	3.80	0.17	0.28
9	A'	973	939	17.59	3.41	0.58	0.73
10	A'	570	550	16.16	19.87	0.18	0.31
11	A'	287	277	2.20	2.72	0.29	0.45
12	A"	3178	3065	7.75	27.49	0.75	0.86
13	A"	3144	3032	6.65	73.63	0.75	0.86
14	A"	1451	1399	10.08	5.47	0.75	0.86
15	A"	1248	1204	0.34	0.81	0.75	0.86
16	A"	1023	987	0.03	1.25	0.75	0.86
17	A"	765	738	3.84	0.01	0.75	0.86
18	A"	257	248	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.036	0.000
C2	0.597	-1.078	0.000
Br3	0.000	0.797	0.000
H4	1.221	-1.179	0.894
H5	1.221	-1.179	-0.894
H6	-0.191	-3.068	0.000
H7	-1.199	-1.900	0.891
H8	-1.199	-1.900	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5121	2.8902	2.1798	2.1798	1.1011	1.0971	1.0971
C2	1.5121		1.9677	1.0948	1.0948	2.1411	2.1671	2.1671
Br3	2.8902	1.9677		2.4892	2.4892	3.8703	3.0834	3.0834
H4	2.1798	1.0948	2.4892		1.7874	2.5224	2.5255	3.0923
H5	2.1798	1.0948	2.4892	1.7874		2.5224	3.0923	2.5255
H6	1.1011	2.1411	3.8703	2.5224	2.5224		1.7816	1.7816
H7	1.0971	2.1671	3.0834	2.5255	3.0923	1.7816		1.7813
H8	1.0971	2.1671	3.0834	3.0923	2.5255	1.7816	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.644	C1	C2	H4	112.483
C1	C2	H5	112.483	C2	C1	H6	109.019
C2	C1	H7	111.313	C2	C1	H8	111.313
Br3	C2	H4	105.150	Br3	C2	H5	105.150
H4	C2	H5	109.432	H6	C1	H7	108.278
H6	C1	H8	108.278	H7	C1	H8	108.545

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

using model chemistry: B3PW91/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	0.518
2	C	-0.082
3	Br	0.151
4	H	-0.121
5	H	-0.121
6	H	-0.118
7	H	-0.114
8	H	-0.114

	x	y	z	Total
	0.468	-2.204	0.000	2.253
CHELPG
AIM
ESP

	x	y	z
x	6.562	-0.062	0.000
y	-0.062	9.103	0.000
z	0.000	0.000	6.156

<r²>	106.301
(<r²>)^1/2	10.310

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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