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	hartrees
Energy at 0K	-194.033437
Energy at 298.15K	-194.038689
Nuclear repulsion energy	147.864667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3476	3342	77.64
2	A	3243	3118	8.37
3	A	3155	3034	4.85
4	A	3148	3027	5.53
5	A	2222	2137	26.22
6	A	1499	1441	0.95
7	A	1382	1329	2.72
8	A	1224	1177	0.81
9	A	1137	1093	0.40
10	A	1056	1016	5.79
11	A	978	940	23.21
12	A	814	782	1.12
13	A	761	732	2.22
14	A	686	659	42.66
15	A	506	487	9.74
16	A	203	195	1.44
17	A	3228	3104	0.11
18	A	3144	3023	15.26
19	A	1463	1406	3.33
20	A	1199	1153	0.77
21	A	1114	1071	1.09
22	A	1076	1034	6.07
23	A	908	873	3.06
24	A	828	796	8.02
25	A	628	604	50.50
26	A	523	502	2.97
27	A	210	202	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.630	0.000
C2	-1.079	-0.310	0.000
H3	-0.307	1.670	0.000
C4	1.278	0.316	0.746
C5	1.278	0.316	-0.746
C6	-1.987	-1.098	0.000
H7	-2.790	-1.794	0.000
H8	1.758	1.135	1.264
H9	1.324	-0.636	1.255
H10	1.758	1.135	-1.264
H11	1.324	-0.636	-1.255

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4314	1.0839	1.5125	1.5125	2.6334	3.6959	2.2232	2.2208	2.2232	2.2208
C2	1.4314		2.1249	2.5504	2.5504	1.2020	2.2646	3.4258	2.7309	3.4258	2.7309
H3	1.0839	2.1249		2.2137	2.2137	3.2375	4.2615	2.4793	3.0908	2.4793	3.0908
C4	1.5125	2.5504	2.2137		1.4917	3.6353	4.6428	1.0817	1.0810	2.2229	2.2164
C5	1.5125	2.5504	2.2137	1.4917		3.6353	4.6428	2.2229	2.2164	1.0817	1.0810
C6	2.6334	1.2020	3.2375	3.6353	3.6353		1.0626	4.5398	3.5710	4.5398	3.5710
H7	3.6959	2.2646	4.2615	4.6428	4.6428	1.0626		5.5552	4.4542	5.5552	4.4542
H8	2.2232	3.4258	2.4793	1.0817	2.2229	4.5398	5.5552		1.8240	2.5281	3.1101
H9	2.2208	2.7309	3.0908	1.0810	2.2164	3.5710	4.4542	1.8240		3.1101	2.5100
H10	2.2232	3.4258	2.4793	2.2229	1.0817	4.5398	5.5552	2.5281	3.1101		1.8240
H11	2.2208	2.7309	3.0908	2.2164	1.0810	3.5710	4.4542	3.1101	2.5100	1.8240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.893	C1	C4	C5	60.454
C1	C4	H8	116.991	C1	C4	H9	116.829
C1	C5	C4	60.454	C1	C5	H10	116.991
C1	C5	H11	116.829	C2	C1	H3	114.596
C2	C1	C4	120.046	C2	C1	C5	120.046
C2	C6	H7	179.977	H3	C1	C4	116.008
H3	C1	C5	116.008	C4	C1	C5	59.092
C4	C5	H10	118.625	C4	C5	H11	118.101
C5	C4	H8	118.625	C5	C4	H9	118.101
H8	C4	H9	115.004	H10	C5	H11	115.004

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3PW91/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	-0.073
2	C	0.010
3	H	0.118
4	C	-0.190
5	C	-0.190
6	C	-0.230
7	H	0.124
8	H	0.104
9	H	0.111
10	H	0.104
11	H	0.111

<r²>	119.935
(<r²>)^1/2	10.951

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)