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	hartrees
Energy at 0K	-193.398784
Energy at 298.15K	-193.403923
HF Energy	-192.729932
Nuclear repulsion energy	147.018939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3503	3315	51.47
2	A	3281	3105	13.36
3	A	3269	3094	0.12
4	A	3201	3029	6.57
5	A	3190	3019	5.18
6	A	3184	3014	13.50
7	A	2255	2134	4.14
8	A	1565	1481	0.58
9	A	1517	1436	2.01
10	A	1434	1357	3.68
11	A	1261	1194	1.27
12	A	1238	1171	0.63
13	A	1172	1109	1.03
14	A	1163	1100	1.71
15	A	1121	1061	4.97
16	A	1119	1059	5.22
17	A	1002	948	19.06
18	A	961	909	4.35
19	A	861	815	7.83
20	A	835	791	1.08
21	A	781	739	2.61
22	A	603	571	50.05
23	A	556	526	37.79
24	A	506	479	2.19
25	A	480	455	15.07
26	A	201	191	0.65
27	A	200	190	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.624	0.155	0.000
C2	-0.564	0.984	0.000
H3	1.566	0.702	0.000
C4	0.624	-1.161	0.750
C5	0.624	-1.161	-0.750
C6	-1.570	1.656	0.000
H7	-2.481	2.214	0.000
H8	1.536	-1.437	1.273
H9	-0.295	-1.438	1.259
H10	1.536	-1.437	-1.273
H11	-0.295	-1.438	-1.259

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4489	1.0889	1.5145	1.5145	2.6585	3.7260	2.2330	2.2287	2.2330	2.2287
C2	1.4489		2.1484	2.5640	2.5640	1.2097	2.2778	3.4484	2.7428	3.4484	2.7428
H3	1.0889	2.1484		2.2179	2.2179	3.2774	4.3200	2.4893	3.1025	2.4893	3.1025
C4	1.5145	2.5640	2.2179		1.4993	3.6486	4.6472	1.0871	1.0865	2.2359	2.2263
C5	1.5145	2.5640	2.2179	1.4993		3.6486	4.6472	2.2359	2.2263	1.0871	1.0865
C6	2.6585	1.2097	3.2774	3.6486	3.6486		1.0685	4.5645	3.5757	4.5645	3.5757
H7	3.7260	2.2778	4.3200	4.6472	4.6472	1.0685		5.5757	4.4390	5.5757	4.4390
H8	2.2330	3.4484	2.4893	1.0871	2.2359	4.5645	5.5757		1.8308	2.5462	3.1247
H9	2.2287	2.7428	3.1025	1.0865	2.2263	3.5757	4.4390	1.8308		3.1247	2.5183
H10	2.2330	3.4484	2.4893	2.2359	1.0871	4.5645	5.5757	2.5462	3.1247		1.8308
H11	2.2287	2.7428	3.1025	2.2263	1.0865	3.5757	4.4390	3.1247	2.5183	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	178.888	C1	C4	C5	60.331
C1	C4	H8	117.313	C1	C4	H9	116.976
C1	C5	C4	60.331	C1	C5	H10	117.313
C1	C5	H11	116.976	C2	C1	H3	114.946
C2	C1	C4	119.803	C2	C1	C5	119.803
C2	C6	H7	177.695	H3	C1	C4	115.887
H3	C1	C5	115.887	C4	C1	C5	59.338
C4	C5	H10	118.785	C4	C5	H11	117.966
C5	C4	H8	118.785	C5	C4	H9	117.966
H8	C4	H9	114.765	H10	C5	H11	114.765

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: CCD/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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All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)