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	hartrees
Energy at 0K	-30.857149
Energy at 298.15K	-30.862025
Nuclear repulsion energy	72.415922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3280	70.34
2	A	3338	3016	31.46
3	A	3332	3010	6.56
4	A	3268	2952	29.85
5	A	3181	2874	49.01
6	A	2355	2127	11.60
7	A	1833	1656	5.91
8	A	1621	1464	10.01
9	A	1548	1399	4.58
10	A	1430	1292	3.56
11	A	1413	1277	1.54
12	A	1208	1092	0.42
13	A	1079	974	8.71
14	A	965	872	2.49
15	A	862	779	66.31
16	A	583	527	8.35
17	A	420	379	3.46
18	A	192	173	1.88
19	A	3237	2925	40.87
20	A	1611	1455	6.81
21	A	1173	1059	6.02
22	A	1084	979	52.69
23	A	920	831	28.11
24	A	861	777	49.17
25	A	564	509	9.63
26	A	205	186	0.03
27	A	193	175	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.204	-0.693	0.000
H2	-2.560	-1.231	0.876
H3	-2.560	-1.231	-0.876
H4	-2.649	0.297	0.000
C5	-0.696	-0.620	0.000
H6	-0.163	-1.559	0.000
C7	0.000	0.514	0.000
H8	-0.504	1.468	0.000
C9	1.448	0.561	0.000
C10	2.638	0.630	0.000
H11	3.695	0.686	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0879	1.0879	1.0854	1.5094	2.2176	2.5128	2.7487	3.8610	5.0196	6.0581
H2	1.0879		1.7521	1.7636	2.1477	2.5732	3.2194	3.5033	4.4765	5.5901	6.6004
H3	1.0879	1.7521		1.7636	2.1477	2.5732	3.2194	3.5033	4.4765	5.5901	6.6004
H4	1.0854	1.7636	1.7636		2.1576	3.1029	2.6579	2.4431	4.1052	5.2976	6.3561
C5	1.5094	2.1477	2.1477	2.1576		1.0798	1.3312	2.0968	2.4481	3.5613	4.5816
H6	2.2176	2.5732	2.5732	3.1029	1.0798		2.0796	3.0459	2.6626	3.5551	4.4635
C7	2.5128	3.2194	3.2194	2.6579	1.3312	2.0796		1.0788	1.4484	2.6406	3.6992
H8	2.7487	3.5033	3.5033	2.4431	2.0968	3.0459	1.0788		2.1523	3.2522	4.2719
C9	3.8610	4.4765	4.4765	4.1052	2.4481	2.6626	1.4484	2.1523		1.1924	2.2510
C10	5.0196	5.5901	5.5901	5.2976	3.5613	3.5551	2.6406	3.2522	1.1924		1.0586
H11	6.0581	6.6004	6.6004	6.3561	4.5816	4.4635	3.6992	4.2719	2.2510	1.0586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.870	C1	C5	C7	124.287
H2	C1	H3	107.266	H2	C1	H4	108.485
H2	C1	C5	110.508	H3	C1	H4	108.485
H3	C1	C5	110.508	H4	C1	C5	111.460
C5	C7	H8	120.575	C5	C7	C9	123.410
H6	C5	C7	118.843	C7	C9	C10	178.546
H8	C7	C9	116.016	C9	C10	H11	179.673

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

using model chemistry: HF/CEP-121G*

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	-0.541
2	H	0.172
3	H	0.172
4	H	0.183
5	C	-0.096
6	H	0.220
7	C	-0.279
8	H	0.227
9	C	0.502
10	C	-1.002
11	H	0.442

	x	y	z	Total
	-1.003	-0.502	0.000	1.122
CHELPG
AIM
ESP

	x	y	z
x	12.409	2.381	0.000
y	2.381	7.230	0.000
z	0.000	0.000	4.618

<r²>	127.034
(<r²>)^1/2	11.271

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

using model chemistry: HF/CEP-121G*

States and conformations

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