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	hartrees
Energy at 0K	-194.016503
Energy at 298.15K	-194.020963
Nuclear repulsion energy	138.989761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3492	3342	78.55
2	A	3180	3043	16.55
3	A	3159	3024	6.32
4	A	3136	3002	12.45
5	A	3044	2914	23.31
6	A	2226	2131	8.52
7	A	1723	1649	7.14
8	A	1487	1423	13.97
9	A	1410	1350	1.35
10	A	1329	1272	1.47
11	A	1310	1254	3.11
12	A	1138	1089	0.00
13	A	1058	1013	11.23
14	A	913	874	8.34
15	A	689	660	42.20
16	A	548	524	4.42
17	A	390	373	2.49
18	A	171	163	1.51
19	A	3097	2964	13.44
20	A	1475	1412	7.48
21	A	1066	1020	0.67
22	A	993	950	39.47
23	A	823	787	0.23
24	A	645	617	48.54
25	A	459	440	0.96
26	A	206	197	0.08
27	A	170	162	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	-0.442	0.000
H2	-2.741	-0.936	0.874
H3	-2.741	-0.936	-0.874
H4	-2.636	0.596	0.000
C5	-0.833	-0.555	0.000
H6	-0.412	-1.553	0.000
C7	0.000	0.485	0.000
H8	-0.404	1.491	0.000
C9	1.412	0.375	0.000
C10	2.611	0.317	0.000
H11	3.669	0.256	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0907	1.0907	1.0873	1.4843	2.2010	2.4917	2.7170	3.8130	4.9816	6.0224
H2	1.0907		1.7473	1.7661	2.1329	2.5625	3.2083	3.4804	4.4411	5.5651	6.5780
H3	1.0907	1.7473		1.7661	2.1329	2.5625	3.2083	3.4804	4.4411	5.5651	6.5780
H4	1.0873	1.7661	1.7661		2.1389	3.0919	2.6381	2.4048	4.0534	5.2540	6.3141
C5	1.4843	2.1329	2.1329	2.1389		1.0829	1.3321	2.0903	2.4292	3.5519	4.5742
H6	2.2010	2.5625	2.5625	3.0919	1.0829		2.0791	3.0439	2.6537	3.5541	4.4641
C7	2.4917	3.2083	3.2083	2.6381	1.3321	2.0791		1.0841	1.4159	2.6163	3.6763
H8	2.7170	3.4804	3.4804	2.4048	2.0903	3.0439	1.0841		2.1312	3.2356	4.2563
C9	3.8130	4.4411	4.4411	4.0534	2.4292	2.6537	1.4159	2.1312		1.2006	2.2607
C10	4.9816	5.5651	5.5651	5.2540	3.5519	3.5541	2.6163	3.2356	1.2006		1.0601
H11	6.0224	6.5780	6.5780	6.3141	4.5742	4.4641	3.6763	4.2563	2.2607	1.0601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.182	C1	C5	C7	124.348
H2	C1	H3	106.445	H2	C1	H4	108.365
H2	C1	C5	110.926	H3	C1	H4	108.365
H3	C1	C5	110.926	H4	C1	C5	111.624
C5	C7	H8	119.440	C5	C7	C9	124.224
H6	C5	C7	118.471	C7	C9	C10	178.342
H8	C7	C9	116.336	C9	C10	H11	179.527

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

using model chemistry: B1B95/cc-pVTZ

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	-0.328
2	H	0.122
3	H	0.122
4	H	0.114
5	C	-0.112
6	H	0.140
7	C	-0.129
8	H	0.142
9	C	0.073
10	C	-0.290
11	H	0.147

	x	y	z	Total
	-1.070	-0.321	0.000	1.117
CHELPG
AIM
ESP

	x	y	z
x	14.345	1.605	0.000
y	1.605	7.158	0.000
z	0.000	0.000	5.213

<r²>	157.209
(<r²>)^1/2	12.538

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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