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	hartrees
Energy at 0K	-115.807924
Energy at 298.15K	-115.811094
HF Energy	-115.807924
Nuclear repulsion energy	62.931866

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	3269	3240	0.03	120.06	0.12	0.21
2	A₁	3024	2996	40.88	105.92	0.15	0.26
3	A₁	1662	1647	7.10	26.02	0.23	0.37
4	A₁	1513	1499	1.34	15.79	0.36	0.53
5	A₁	1099	1089	2.64	6.81	0.17	0.30
6	A₁	902	894	4.31	9.82	0.60	0.75
7	A₂	1009	1000	0.00	19.23	0.75	0.86
8	A₂	859	851	0.00	0.05	0.75	0.86
9	B₁	3102	3074	41.88	75.01	0.75	0.86
10	B₁	1085	1075	1.82	4.26	0.75	0.86
11	B₁	629	623	95.40	1.45	0.75	0.86
12	B₂	3219	3189	0.00	64.91	0.75	0.86
13	B₂	1056	1046	24.11	0.41	0.75	0.86
14	B₂	1017	1008	54.79	0.80	0.75	0.86
15	B₂	724	717	8.16	16.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.882
C2	0.000	0.656	-0.510
C3	0.000	-0.656	-0.510
H4	0.000	1.588	-1.056
H5	0.000	-1.588	-1.056
H6	0.926	0.000	1.470
H7	-0.926	0.000	1.470

	C1	C2	C3	H4	H5	H6	H7
C1		1.5389	1.5389	2.5059	2.5059	1.0971	1.0971
C2	1.5389		1.3111	1.0807	2.3091	2.2822	2.2822
C3	1.5389	1.3111		2.3091	1.0807	2.2822	2.2822
H4	2.5059	1.0807	2.3091		3.1760	3.1245	3.1245
H5	2.5059	2.3091	1.0807	3.1760		3.1245	3.1245
H6	1.0971	2.2822	2.2822	3.1245	3.1245		1.8526
H7	1.0971	2.2822	2.2822	3.1245	3.1245	1.8526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.787	C1	C2	H4	145.576
C1	C3	C2	64.787	C1	C3	H5	145.576
C2	C1	C3	50.426	C2	C1	H6	118.998
C2	C1	H7	118.998	C2	C3	H5	149.637
C3	C1	H6	118.998	C3	C1	H7	118.998
C3	C2	H4	149.637	H6	C1	H7	115.199

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: PBEPBEultrafine/3-21G

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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Number	Element	Mulliken
1	C	-0.389
2	C	-0.195
3	C	-0.195
4	H	0.188
5	H	0.188
6	H	0.202
7	H	0.202

	x	y	z	Total
	0.000	0.000	-0.473	0.473
CHELPG
AIM
ESP

<r²>	37.573
(<r²>)^1/2	6.130

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)