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	hartrees
Energy at 0K	-193.979764
Energy at 298.15K	-193.983835
Nuclear repulsion energy	136.715119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3410	3404	80.63
2	A	3079	3073	19.95
3	A	3050	3045	8.86
4	A	3027	3022	15.53
5	A	2938	2932	31.82
6	A	2119	2115	11.75
7	A	1624	1620	4.58
8	A	1423	1421	12.85
9	A	1352	1349	0.90
10	A	1284	1281	0.99
11	A	1271	1269	4.70
12	A	1090	1088	0.03
13	A	1021	1019	13.07
14	A	882	880	8.59
15	A	586	585	47.84
16	A	511	510	0.21
17	A	372	371	1.90
18	A	159	158	1.46
19	A	2979	2974	16.56
20	A	1409	1407	6.35
21	A	1016	1014	0.33
22	A	939	937	37.60
23	A	786	784	1.36
24	A	498	497	46.41
25	A	384	384	3.14
26	A	198	198	0.20
27	A	150	149	2.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.345	-0.477	0.000
H2	-2.776	-0.983	0.887
H3	-2.776	-0.983	-0.887
H4	-2.685	0.574	0.000
C5	-0.843	-0.576	0.000
H6	-0.410	-1.588	0.000
C7	0.000	0.490	0.000
H8	-0.422	1.507	0.000
C9	1.426	0.399	0.000
C10	2.653	0.358	0.000
H11	3.727	0.316	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1088	1.1088	1.1050	1.5058	2.2316	2.5367	2.7632	3.8717	5.0671	6.1234
H2	1.1088		1.7747	1.7950	2.1660	2.5985	3.2657	3.5400	4.5120	5.6620	6.6905
H3	1.1088	1.7747		1.7950	2.1660	2.5985	3.2657	3.5400	4.5120	5.6620	6.6905
H4	1.1050	1.7950	1.7950		2.1724	3.1390	2.6866	2.4476	4.1150	5.3423	6.4171
C5	1.5058	2.1660	2.1660	2.1724		1.1004	1.3589	2.1258	2.4697	3.6181	4.6556
H6	2.2316	2.5985	2.5985	3.1390	1.1004		2.1179	3.0957	2.7057	3.6286	4.5538
C7	2.5367	3.2657	3.2657	2.6866	1.3589	2.1179		1.1020	1.4289	2.6559	3.7306
H8	2.7632	3.5400	3.5400	2.4476	2.1258	3.0957	1.1020		2.1552	3.2830	4.3167
C9	3.8717	4.5120	4.5120	4.1150	2.4697	2.7057	1.4289	2.1552		1.2273	2.3021
C10	5.0671	5.6620	5.6620	5.3423	3.6181	3.6286	2.6559	3.2830	1.2273		1.0748
H11	6.1234	6.6905	6.6905	6.4171	4.6556	4.5538	3.7306	4.3167	2.3021	1.0748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.941	C1	C5	C7	124.543
H2	C1	H3	106.312	H2	C1	H4	108.351
H2	C1	C5	110.960	H3	C1	H4	108.351
H3	C1	C5	110.960	H4	C1	C5	111.705
C5	C7	H8	119.130	C5	C7	C9	124.700
H6	C5	C7	118.516	C7	C9	C10	178.307
H8	C7	C9	116.170	C9	C10	H11	179.701

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (E)-)

using model chemistry: BLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.566
2	H	-0.204
3	H	-0.204
4	H	-0.408
5	C	1.057
6	H	-0.812
7	C	1.281
8	H	-0.933
9	C	-0.612
10	C	1.140
11	H	-0.869

	x	y	z	Total
	-1.093	-0.330	0.000	1.141
CHELPG
AIM
ESP

	x	y	z
x	16.408	1.856	0.000
y	1.856	8.401	0.000
z	0.000	0.000	6.678

<r²>	162.592
(<r²>)^1/2	12.751

All results from a given calculation for C5H6 (3-Penten-1-yne, (E)-)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (E)-)