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	hartrees
Energy at 0K	-30.749287
Energy at 298.15K	-30.754039
Nuclear repulsion energy	71.657532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3315	84.92
2	A	3374	3041	29.09
3	A	3369	3036	26.61
4	A	3302	2976	41.76
5	A	3204	2888	64.54
6	A	2352	2120	11.71
7	A	1845	1663	4.53
8	A	1630	1469	15.39
9	A	1569	1414	2.05
10	A	1455	1312	2.99
11	A	1438	1297	0.50
12	A	1235	1113	1.30
13	A	1101	993	12.04
14	A	988	891	5.49
15	A	820	739	74.43
16	A	570	513	6.38
17	A	403	363	3.74
18	A	169	152	2.94
19	A	3272	2949	60.17
20	A	1620	1460	13.04
21	A	1206	1087	3.51
22	A	1124	1013	67.86
23	A	957	863	0.00
24	A	796	717	92.68
25	A	511	461	2.39
26	A	203	183	0.18
27	A	185	167	4.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.229	-0.686	0.000
H2	-2.593	-1.221	0.879
H3	-2.593	-1.221	-0.879
H4	-2.666	0.311	0.000
C5	-0.714	-0.626	0.000
H6	-0.184	-1.568	0.000
C7	0.000	0.525	0.000
H8	-0.502	1.480	0.000
C9	1.456	0.559	0.000
C10	2.686	0.618	0.000
H11	3.741	0.660	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0913	1.0913	1.0880	1.5167	2.2274	2.5364	2.7696	3.8898	5.0847	6.1196
H2	1.0913		1.7574	1.7673	2.1583	2.5878	3.2468	3.5265	4.5095	5.6584	6.6653
H3	1.0913	1.7574		1.7673	2.1583	2.5878	3.2468	3.5265	4.5095	5.6584	6.6653
H4	1.0880	1.7673	1.7673		2.1653	3.1128	2.6741	2.4589	4.1292	5.3601	6.4159
C5	1.5167	2.1583	2.1583	2.1653		1.0807	1.3539	2.1164	2.4723	3.6196	4.6362
H6	2.2274	2.5878	2.5878	3.1128	1.0807		2.1007	3.0644	2.6861	3.6073	4.5130
C7	2.5364	3.2468	3.2468	2.6741	1.3539	2.1007		1.0792	1.4565	2.6873	3.7433
H8	2.7696	3.5265	3.5265	2.4589	2.1164	3.0644	1.0792		2.1639	3.3024	4.3216
C9	3.8898	4.5095	4.5095	4.1292	2.4723	2.6861	1.4565	2.1639		1.2310	2.2869
C10	5.0847	5.6584	5.6584	5.3601	3.6196	3.6073	2.6873	3.3024	1.2310		1.0560
H11	6.1196	6.6653	6.6653	6.4159	4.6362	4.5130	3.7433	4.3216	2.2869	1.0560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.094	C1	C5	C7	124.053
H2	C1	H3	107.260	H2	C1	H4	108.380
H2	C1	C5	110.641	H3	C1	H4	108.380
H3	C1	C5	110.641	H4	C1	C5	111.404
C5	C7	H8	120.461	C5	C7	C9	123.167
H6	C5	C7	118.853	C7	C9	C10	178.639
H8	C7	C9	116.372	C9	C10	H11	179.556

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

using model chemistry: HF/CEP-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	-0.336
2	H	0.118
3	H	0.118
4	H	0.138
5	C	-0.200
6	H	0.256
7	C	0.219
8	H	0.267
9	C	-0.608
10	C	-0.356
11	H	0.385

	x	y	z	Total
	-1.185	-0.574	0.000	1.316
CHELPG
AIM
ESP

	x	y	z
x	12.526	2.627	0.000
y	2.627	6.742	0.000
z	0.000	0.000	3.861

<r²>	129.708
(<r²>)^1/2	11.389

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

using model chemistry: HF/CEP-31G

States and conformations

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