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	hartrees
Energy at 0K	-193.910845
Energy at 298.15K	-193.915372
Nuclear repulsion energy	138.010149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3524	3360	67.79
2	A	3197	3049	25.60
3	A	3176	3029	9.29
4	A	3151	3005	14.13
5	A	3048	2907	29.38
6	A	2232	2128	2.74
7	A	1733	1653	4.32
8	A	1532	1461	14.81
9	A	1461	1394	3.69
10	A	1364	1301	2.02
11	A	1348	1286	0.45
12	A	1163	1109	1.18
13	A	1077	1027	12.79
14	A	939	896	6.86
15	A	709	676	57.55
16	A	556	530	4.03
17	A	400	382	2.02
18	A	177	169	1.39
19	A	3112	2967	19.70
20	A	1521	1450	11.68
21	A	1099	1049	0.28
22	A	1010	963	48.94
23	A	854	814	0.26
24	A	663	632	66.79
25	A	482	459	0.69
26	A	200	191	0.17
27	A	175	166	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	-0.456	0.000
H2	-2.759	-0.947	0.879
H3	-2.759	-0.947	-0.879
H4	-2.650	0.588	0.000
C5	-0.837	-0.567	0.000
H6	-0.418	-1.570	0.000
C7	0.000	0.486	0.000
H8	-0.417	1.491	0.000
C9	1.417	0.389	0.000
C10	2.631	0.332	0.000
H11	3.693	0.276	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0963	1.0963	1.0929	1.4930	2.2095	2.5093	2.7270	3.8374	5.0193	6.0635
H2	1.0963		1.7581	1.7722	2.1477	2.5772	3.2311	3.4938	4.4723	5.6096	6.6261
H3	1.0963	1.7581		1.7722	2.1477	2.5772	3.2311	3.4938	4.4723	5.6096	6.6261
H4	1.0929	1.7722	1.7722		2.1498	3.1051	2.6525	2.4096	4.0727	5.2877	6.3513
C5	1.4930	2.1477	2.1477	2.1498		1.0877	1.3448	2.1006	2.4485	3.5829	4.6080
H6	2.2095	2.5772	2.5772	3.1051	1.0877		2.0985	3.0619	2.6848	3.5946	4.5073
C7	2.5093	3.2311	3.2311	2.6525	1.3448	2.0985		1.0885	1.4207	2.6355	3.6991
H8	2.7270	3.4938	3.4938	2.4096	2.1006	3.0619	1.0885		2.1401	3.2606	4.2856
C9	3.8374	4.4723	4.4723	4.0727	2.4485	2.6848	1.4207	2.1401		1.2150	2.2785
C10	5.0193	5.6096	5.6096	5.2877	3.5829	3.5946	2.6355	3.2606	1.2150		1.0635
H11	6.0635	6.6261	6.6261	6.3513	4.6080	4.5073	3.6991	4.2856	2.2785	1.0635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.909	C1	C5	C7	124.232
H2	C1	H3	106.605	H2	C1	H4	108.092
H2	C1	C5	111.156	H3	C1	H4	108.092
H3	C1	C5	111.156	H4	C1	C5	111.538
C5	C7	H8	118.996	C5	C7	C9	124.572
H6	C5	C7	118.859	C7	C9	C10	178.716
H8	C7	C9	116.432	C9	C10	H11	179.613

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

using model chemistry: B1B95/6-31G

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	-0.514
2	H	0.174
3	H	0.174
4	H	0.167
5	C	-0.081
6	H	0.162
7	C	-0.106
8	H	0.177
9	C	0.055
10	C	-0.464
11	H	0.256

	x	y	z	Total
	-0.950	-0.326	0.000	1.005
CHELPG
AIM
ESP

	x	y	z
x	13.147	1.663	0.000
y	1.663	5.950	0.000
z	0.000	0.000	3.458

<r²>	158.914
(<r²>)^1/2	12.606

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

using model chemistry: B1B95/6-31G

States and conformations

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