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	hartrees
Energy at 0K	-116.468512
Energy at 298.15K	-116.471685
HF Energy	-116.468512
Nuclear repulsion energy	63.505392

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	3247	3213	0.14	142.62	0.13	0.24
2	A₁	2977	2946	65.97	124.71	0.14	0.25
3	A₁	1697	1680	9.99	32.93	0.16	0.28
4	A₁	1476	1461	3.81	15.88	0.33	0.50
5	A₁	1149	1138	1.85	9.30	0.14	0.25
6	A₁	912	903	3.56	9.20	0.66	0.79
7	A₂	991	981	0.00	13.29	0.75	0.86
8	A₂	838	829	0.00	0.02	0.75	0.86
9	B₁	3041	3010	48.14	84.90	0.75	0.86
10	B₁	1081	1070	1.80	2.54	0.75	0.86
11	B₁	607	600	55.56	1.48	0.75	0.86
12	B₂	3199	3166	0.17	76.27	0.75	0.86
13	B₂	1037	1026	35.78	0.37	0.75	0.86
14	B₂	996	986	20.01	0.13	0.75	0.86
15	B₂	786	778	11.21	17.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
C2	0.000	0.651	-0.502
C3	0.000	-0.651	-0.502
H4	0.000	1.590	-1.044
H5	0.000	-1.590	-1.044
H6	0.919	0.000	1.468
H7	-0.919	0.000	1.468

	C1	C2	C3	H4	H5	H6	H7
C1		1.5118	1.5118	2.4825	2.4825	1.1007	1.1007
C2	1.5118		1.3018	1.0843	2.3055	2.2691	2.2691
C3	1.5118	1.3018		2.3055	1.0843	2.2691	2.2691
H4	2.4825	1.0843	2.3055		3.1800	3.1116	3.1116
H5	2.4825	2.3055	1.0843	3.1800		3.1116	3.1116
H6	1.1007	2.2691	2.2691	3.1116	3.1116		1.8388
H7	1.1007	2.2691	2.2691	3.1116	3.1116	1.8388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.497	C1	C2	H4	145.495
C1	C3	C2	64.497	C1	C3	H5	145.495
C2	C1	C3	51.006	C2	C1	H6	119.753
C2	C1	H7	119.753	C2	C3	H5	150.008
C3	C1	H6	119.753	C3	C1	H7	119.753
C3	C2	H4	150.008	H6	C1	H7	113.288

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.320
2	C	-0.088
3	C	-0.088
4	H	0.141
5	H	0.141
6	H	0.107
7	H	0.107

	x	y	z	Total
	0.000	0.000	-0.529	0.529
CHELPG
AIM
ESP

<r²>	36.985
(<r²>)^1/2	6.082

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)