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	hartrees
Energy at 0K	-116.503134
Energy at 298.15K	-116.506270
HF Energy	-116.503134
Nuclear repulsion energy	63.611077

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	3216	3216	0.01	163.59	0.12	0.22
2	A₁	2972	2972	72.18	169.33	0.12	0.21
3	A₁	1685	1685	13.96	60.46	0.06	0.12
4	A₁	1470	1470	1.97	12.86	0.19	0.32
5	A₁	1131	1131	0.61	15.36	0.11	0.20
6	A₁	893	893	4.84	4.49	0.65	0.79
7	A₂	987	987	0.00	2.02	0.75	0.86
8	A₂	828	828	0.00	0.75	0.75	0.86
9	B₁	3033	3033	42.21	120.50	0.75	0.86
10	B₁	1076	1076	1.34	0.09	0.75	0.86
11	B₁	580	580	78.72	0.12	0.75	0.86
12	B₂	3171	3171	0.00	90.17	0.75	0.86
13	B₂	1029	1029	25.18	0.18	0.75	0.86
14	B₂	992	992	31.38	0.01	0.75	0.86
15	B₂	772	772	15.47	12.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
C2	0.000	0.649	-0.501
C3	0.000	-0.649	-0.501
H4	0.000	1.585	-1.046
H5	0.000	-1.585	-1.046
H6	0.919	0.000	1.463
H7	-0.919	0.000	1.463

	C1	C2	C3	H4	H5	H6	H7
C1		1.5111	1.5111	2.4817	2.4817	1.0969	1.0969
C2	1.5111		1.2978	1.0833	2.2997	2.2632	2.2632
C3	1.5111	1.2978		2.2997	1.0833	2.2632	2.2632
H4	2.4817	1.0833	2.2997		3.1708	3.1064	3.1064
H5	2.4817	2.2997	1.0833	3.1708		3.1064	3.1064
H6	1.0969	2.2632	2.2632	3.1064	3.1064		1.8377
H7	1.0969	2.2632	2.2632	3.1064	3.1064	1.8377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.570	C1	C2	H4	145.609
C1	C3	C2	64.570	C1	C3	H5	145.609
C2	C1	C3	50.860	C2	C1	H6	119.555
C2	C1	H7	119.555	C2	C3	H5	149.822
C3	C1	H6	119.555	C3	C1	H7	119.555
C3	C2	H4	149.822	H6	C1	H7	113.791

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: PBEPBEultrafine/daug-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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Number	Element	Mulliken
1	C	-0.739
2	C	-0.352
3	C	-0.352
4	H	0.624
5	H	0.624
6	H	0.097
7	H	0.097

	x	y	z	Total
	0.000	0.000	-0.471	0.471
CHELPG
AIM
ESP

<r²>	37.276
(<r²>)^1/2	6.105

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)