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	hartrees
Energy at 0K	-116.619887
Energy at 298.15K	-116.623127
HF Energy	-116.619887
Nuclear repulsion energy	64.094479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3321	3177	0.34	136.48	0.12	0.22
2	A₁	3066	2933	67.82	147.11	0.12	0.21
3	A₁	1752	1676	17.66	64.85	0.06	0.12
4	A₁	1529	1463	1.20	10.70	0.20	0.33
5	A₁	1156	1106	0.10	16.94	0.10	0.19
6	A₁	925	884	4.66	4.73	0.56	0.72
7	A₂	1025	981	0.00	2.49	0.75	0.86
8	A₂	889	850	0.00	1.08	0.75	0.86
9	B₁	3133	2997	39.64	101.69	0.75	0.86
10	B₁	1116	1067	1.86	0.13	0.75	0.86
11	B₁	611	584	87.93	0.03	0.75	0.86
12	B₂	3274	3132	0.82	73.50	0.75	0.86
13	B₂	1083	1036	23.19	0.39	0.75	0.86
14	B₂	1052	1007	34.70	0.06	0.75	0.86
15	B₂	808	773	18.98	12.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
C2	0.000	0.642	-0.499
C3	0.000	-0.642	-0.499
H4	0.000	1.569	-1.040
H5	0.000	-1.569	-1.040
H6	0.912	0.000	1.454
H7	-0.912	0.000	1.454

	C1	C2	C3	H4	H5	H6	H7
C1		1.5035	1.5035	2.4646	2.4646	1.0875	1.0875
C2	1.5035		1.2837	1.0736	2.2763	2.2486	2.2486
C3	1.5035	1.2837		2.2763	1.0736	2.2486	2.2486
H4	2.4646	1.0736	2.2763		3.1386	3.0840	3.0840
H5	2.4646	2.2763	1.0736	3.1386		3.0840	3.0840
H6	1.0875	2.2486	2.2486	3.0840	3.0840		1.8232
H7	1.0875	2.2486	2.2486	3.0840	3.0840	1.8232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.729	C1	C2	H4	145.515
C1	C3	C2	64.729	C1	C3	H5	145.515
C2	C1	C3	50.541	C2	C1	H6	119.547
C2	C1	H7	119.547	C2	C3	H5	149.756
C3	C1	H6	119.547	C3	C1	H7	119.547
C3	C2	H4	149.756	H6	C1	H7	113.906

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: wB97X-D/aug-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	-0.545
2	C	-0.369
3	C	-0.369
4	H	0.327
5	H	0.327
6	H	0.314
7	H	0.314

	x	y	z	Total
	0.000	0.000	-0.496	0.496
CHELPG
AIM
ESP

<r²>	36.720
(<r²>)^1/2	6.060

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)