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	hartrees
Energy at 0K	-116.602707
Energy at 298.15K	-116.605907
HF Energy	-116.602707
Nuclear repulsion energy	63.708080

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	3330	3191	0.10	145.00	0.13	0.23
2	A₁	3066	2938	73.56	151.74	0.13	0.22
3	A₁	1748	1675	15.94	65.98	0.07	0.12
4	A₁	1513	1450	1.67	10.55	0.20	0.33
5	A₁	1180	1131	0.29	16.51	0.12	0.21
6	A₁	924	885	4.81	4.21	0.62	0.77
7	A₂	1013	971	0.00	2.47	0.75	0.86
8	A₂	831	796	0.00	1.07	0.75	0.86
9	B₁	3138	3008	43.43	111.17	0.75	0.86
10	B₁	1104	1058	1.37	0.10	0.75	0.86
11	B₁	580	556	86.53	0.04	0.75	0.86
12	B₂	3281	3144	0.36	78.28	0.75	0.86
13	B₂	1067	1023	31.32	0.30	0.75	0.86
14	B₂	1033	989	23.87	0.09	0.75	0.86
15	B₂	808	774	19.35	13.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
C2	0.000	0.649	-0.500
C3	0.000	-0.649	-0.500
H4	0.000	1.584	-1.044
H5	0.000	-1.584	-1.044
H6	0.917	0.000	1.461
H7	-0.917	0.000	1.461

	C1	C2	C3	H4	H5	H6	H7
C1		1.5072	1.5072	2.4776	2.4776	1.0960	1.0960
C2	1.5072		1.2974	1.0823	2.2982	2.2596	2.2596
C3	1.5072	1.2974		2.2982	1.0823	2.2596	2.2596
H4	2.4776	1.0823	2.2982		3.1680	3.1026	3.1026
H5	2.4776	2.2982	1.0823	3.1680		3.1026	3.1026
H6	1.0960	2.2596	2.2596	3.1026	3.1026		1.8343
H7	1.0960	2.2596	2.2596	3.1026	3.1026	1.8343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.506	C1	C2	H4	145.706
C1	C3	C2	64.506	C1	C3	H5	145.706
C2	C1	C3	50.988	C2	C1	H6	119.618
C2	C1	H7	119.618	C2	C3	H5	149.788
C3	C1	H6	119.618	C3	C1	H7	119.618
C3	C2	H4	149.788	H6	C1	H7	113.606

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: mPW1PW91/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	0.638
2	C	0.394
3	C	0.394
4	H	-0.356
5	H	-0.356
6	H	-0.357
7	H	-0.357

	x	y	z	Total
	0.000	0.000	-0.477	0.477
CHELPG
AIM
ESP

<r²>	37.076
(<r²>)^1/2	6.089

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)