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	hartrees
Energy at 0K	-2651.053280
Energy at 298.15K
HF Energy	-2651.053280
Nuclear repulsion energy	164.160300

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'	3248	2951	31.08	90.87	0.05	0.10
2	A'	3223	2928	8.83	88.48	0.51	0.67
3	A'	3161	2872	26.92	169.14	0.07	0.13
4	A'	1615	1468	1.83	2.24	0.75	0.86
5	A'	1611	1464	1.79	6.59	0.63	0.78
6	A'	1538	1398	3.06	0.74	0.69	0.82
7	A'	1396	1269	70.98	7.54	0.31	0.47
8	A'	1157	1051	0.64	5.06	0.10	0.19
9	A'	1038	943	14.36	3.89	0.73	0.85
10	A'	602	547	28.74	27.89	0.21	0.35
11	A'	307	279	2.39	3.16	0.26	0.42
12	A"	3308	3006	9.15	37.79	0.75	0.86
13	A"	3247	2950	15.15	59.76	0.75	0.86
14	A"	1603	1456	8.88	5.46	0.75	0.86
15	A"	1370	1245	0.12	1.06	0.75	0.86
16	A"	1127	1024	0.11	1.04	0.75	0.86
17	A"	829	753	2.73	0.00	0.75	0.86
18	A"	273	248	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.033	0.000
C2	0.596	-1.071	0.000
Br3	0.000	0.795	0.000
H4	1.210	-1.172	0.879
H5	1.210	-1.172	-0.879
H6	-0.192	-3.050	0.000
H7	-1.189	-1.899	0.878
H8	-1.189	-1.899	-0.878

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5133	2.8853	2.1648	2.1648	1.0855	1.0814	1.0814
C2	1.5133		1.9588	1.0764	1.0764	2.1304	2.1547	2.1547
Br3	2.8853	1.9588		2.4705	2.4705	3.8498	3.0728	3.0728
H4	2.1648	1.0764	2.4705		1.7579	2.5028	2.5060	3.0604
H5	2.1648	1.0764	2.4705	1.7579		2.5028	3.0604	2.5060
H6	1.0855	2.1304	3.8498	2.5028	2.5028		1.7574	1.7574
H7	1.0814	2.1547	3.0728	2.5060	3.0604	1.7574		1.7556
H8	1.0814	2.1547	3.0728	3.0604	2.5060	1.7574	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.763	C1	C2	H4	112.332
C1	C2	H5	112.332	C2	C1	H6	109.013
C2	C1	H7	111.201	C2	C1	H8	111.201
Br3	C2	H4	105.230	Br3	C2	H5	105.230
H4	C2	H5	109.487	H6	C1	H7	108.402
H6	C1	H8	108.402	H7	C1	H8	108.539

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.235
2	C	-0.301
3	Br	-0.176
4	H	0.148
5	H	0.148
6	H	0.130
7	H	0.142
8	H	0.142

	x	y	z	Total
	0.542	-2.404	0.000	2.464
CHELPG
AIM
ESP

	x	y	z
x	6.136	-0.165	0.000
y	-0.165	8.562	0.000
z	0.000	0.000	5.827

<r²>	105.802
(<r²>)^1/2	10.286

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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