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	hartrees
Energy at 0K	-116.603593
Energy at 298.15K	-116.606719
HF Energy	-116.603593
Nuclear repulsion energy	63.503951

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	3204	3186	0.09	157.70	0.14	0.24
2	A₁	2958	2942	73.05	137.45	0.14	0.25
3	A₁	1675	1665	17.18	57.30	0.08	0.15
4	A₁	1486	1478	1.86	11.69	0.23	0.37
5	A₁	1104	1098	0.43	18.87	0.12	0.22
6	A₁	895	890	3.68	5.32	0.54	0.70
7	A₂	987	982	0.00	2.03	0.75	0.86
8	A₂	826	821	0.00	0.99	0.75	0.86
9	B₁	3017	3000	44.24	114.31	0.75	0.86
10	B₁	1083	1077	1.38	0.15	0.75	0.86
11	B₁	571	568	80.72	0.02	0.75	0.86
12	B₂	3160	3143	0.13	91.87	0.75	0.86
13	B₂	1033	1027	19.46	0.19	0.75	0.86
14	B₂	996	991	41.68	0.00	0.75	0.86
15	B₂	738	734	11.60	13.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.869
C2	0.000	0.648	-0.504
C3	0.000	-0.648	-0.504
H4	0.000	1.582	-1.050
H5	0.000	-1.582	-1.050
H6	0.917	0.000	1.468
H7	-0.917	0.000	1.468

	C1	C2	C3	H4	H5	H6	H7
C1		1.5191	1.5191	2.4869	2.4869	1.0945	1.0945
C2	1.5191		1.2965	1.0810	2.2956	2.2691	2.2691
C3	1.5191	1.2965		2.2956	1.0810	2.2691	2.2691
H4	2.4869	1.0810	2.2956		3.1632	3.1110	3.1110
H5	2.4869	2.2956	1.0810	3.1632		3.1110	3.1110
H6	1.0945	2.2691	2.2691	3.1110	3.1110		1.8334
H7	1.0945	2.2691	2.2691	3.1110	3.1110	1.8334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.738	C1	C2	H4	145.563
C1	C3	C2	64.738	C1	C3	H5	145.563
C2	C1	C3	50.523	C2	C1	H6	119.614
C2	C1	H7	119.614	C2	C3	H5	149.699
C3	C1	H6	119.614	C3	C1	H7	119.614
C3	C2	H4	149.699	H6	C1	H7	113.758

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.397
2	C	-0.138
3	C	-0.138
4	H	0.198
5	H	0.198
6	H	0.138
7	H	0.138

	x	y	z	Total
	0.000	0.000	-0.455	0.455
CHELPG
AIM
ESP

<r²>	37.496
(<r²>)^1/2	6.123

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)