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	hartrees
Energy at 0K	-2625.577468
Energy at 298.15K
HF Energy	-2625.577468
Nuclear repulsion energy	162.037844

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'	3402	3402	1.42	39.57	0.73	0.84
2	A'	3255	3255	4.82	35.09	0.15	0.27
3	A'	3236	3236	1.45	61.42	0.02	0.03
4	A'	1651	1651	1.49	8.08	0.74	0.85
5	A'	1617	1617	1.07	20.20	0.75	0.86
6	A'	1535	1535	0.40	7.21	0.63	0.77
7	A'	1391	1391	38.52	2.33	0.58	0.73
8	A'	1132	1132	3.08	4.69	0.56	0.72
9	A'	1045	1045	8.28	4.22	0.73	0.84
10	A'	667	667	4.14	12.25	0.30	0.46
11	A'	297	297	1.10	2.32	0.54	0.70
12	A"	3420	3420	2.65	15.63	0.75	0.86
13	A"	3369	3369	2.72	41.89	0.75	0.86
14	A"	1640	1640	3.24	17.11	0.75	0.86
15	A"	1351	1351	0.12	11.46	0.75	0.86
16	A"	1112	1112	1.35	5.38	0.75	0.86
17	A"	813	813	3.66	0.48	0.75	0.86
18	A"	240	240	0.06	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.581	-2.068	0.000
C2	0.604	-1.058	0.000
Br3	0.000	0.804	0.000
H4	1.238	-1.213	0.898
H5	1.238	-1.213	-0.898
H6	-0.186	-3.103	0.000
H7	-1.212	-1.932	0.898
H8	-1.212	-1.932	-0.898

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5564	2.9300	2.2018	2.2018	1.1082	1.1062	1.1062
C2	1.5564		1.9578	1.1107	1.1107	2.1914	2.2060	2.2060
Br3	2.9300	1.9578		2.5314	2.5314	3.9113	3.1243	3.1243
H4	2.2018	1.1107	2.5314		1.7969	2.5310	2.5534	3.1223
H5	2.2018	1.1107	2.5314	1.7969		2.5310	3.1223	2.5534
H6	1.1082	2.1914	3.9113	2.5310	2.5310		1.7979	1.7979
H7	1.1062	2.2060	3.1243	2.5534	3.1223	1.7979		1.7968
H8	1.1062	2.2060	3.1243	3.1223	2.5534	1.7979	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	112.473	C1	C2	H4	110.162
C1	C2	H5	110.162	C2	C1	H6	109.507
C2	C1	H7	110.759	C2	C1	H8	110.759
Br3	C2	H4	107.962	Br3	C2	H5	107.962
H4	C2	H5	107.977	H6	C1	H7	108.569
H6	C1	H8	108.569	H7	C1	H8	108.618

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

using model chemistry: B97D3/STO-3G

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	-0.210
2	C	-0.167
3	Br	-0.040
4	H	0.088
5	H	0.088
6	H	0.079
7	H	0.081
8	H	0.081

	x	y	z	Total
	0.372	-1.540	0.000	1.584
CHELPG
AIM
ESP

	x	y	z
x	1.867	-0.415	0.000
y	-0.415	3.835	0.000
z	0.000	0.000	1.687

<r²>	106.589
(<r²>)^1/2	10.324

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

using model chemistry: B97D3/STO-3G

States and conformations

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