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	hartrees
Energy at 0K	-116.472349
Energy at 298.15K	-116.475444
HF Energy	-116.472349
Nuclear repulsion energy	63.172297

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	3228	3209	0.05	169.69	0.13	0.23
2	A₁	2976	2958	73.25	166.79	0.12	0.22
3	A₁	1684	1674	14.00	62.81	0.07	0.13
4	A₁	1459	1450	2.01	11.78	0.21	0.34
5	A₁	1135	1128	0.70	16.56	0.12	0.21
6	A₁	888	883	4.87	4.50	0.63	0.77
7	A₂	975	969	0.00	2.31	0.75	0.86
8	A₂	773	768	0.00	0.69	0.75	0.86
9	B₁	3047	3028	44.92	124.02	0.75	0.86
10	B₁	1066	1060	1.07	0.10	0.75	0.86
11	B₁	541	538	80.33	0.13	0.75	0.86
12	B₂	3182	3162	0.00	92.76	0.75	0.86
13	B₂	1017	1011	29.77	0.11	0.75	0.86
14	B₂	980	974	24.97	0.03	0.75	0.86
15	B₂	767	763	15.88	14.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
C2	0.000	0.655	-0.504
C3	0.000	-0.655	-0.504
H4	0.000	1.598	-1.053
H5	0.000	-1.598	-1.053
H6	0.925	0.000	1.472
H7	-0.925	0.000	1.472

	C1	C2	C3	H4	H5	H6	H7
C1		1.5195	1.5195	2.4984	2.4984	1.1049	1.1049
C2	1.5195		1.3095	1.0915	2.3187	2.2775	2.2775
C3	1.5195	1.3095		2.3187	1.0915	2.2775	2.2775
H4	2.4984	1.0915	2.3187		3.1957	3.1280	3.1280
H5	2.4984	2.3187	1.0915	3.1957		3.1280	3.1280
H6	1.1049	2.2775	2.2775	3.1280	3.1280		1.8500
H7	1.1049	2.2775	2.2775	3.1280	3.1280	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.474	C1	C2	H4	145.756
C1	C3	C2	64.474	C1	C3	H5	145.756
C2	C1	C3	51.052	C2	C1	H6	119.574
C2	C1	H7	119.574	C2	C3	H5	149.770
C3	C1	H6	119.574	C3	C1	H7	119.574
C3	C2	H4	149.770	H6	C1	H7	113.685

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.794
2	C	0.518
3	C	0.518
4	H	-0.444
5	H	-0.444
6	H	-0.471
7	H	-0.471

	x	y	z	Total
	0.000	0.000	-0.470	0.470
CHELPG
AIM
ESP

<r²>	37.668
(<r²>)^1/2	6.137

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)