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	hartrees
Energy at 0K	-116.486238
Energy at 298.15K	-116.489435
HF Energy	-116.486238
Nuclear repulsion energy	63.684362

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	3326	3198	0.17	146.85	0.13	0.22
2	A₁	3062	2944	71.60	154.05	0.12	0.22
3	A₁	1748	1681	15.15	66.17	0.07	0.12
4	A₁	1507	1449	1.64	10.55	0.20	0.34
5	A₁	1183	1138	0.34	16.34	0.12	0.21
6	A₁	922	886	5.10	4.19	0.63	0.78
7	A₂	1011	972	0.00	2.56	0.75	0.86
8	A₂	829	797	0.00	0.95	0.75	0.86
9	B₁	3135	3015	42.22	112.16	0.75	0.86
10	B₁	1101	1059	1.33	0.10	0.75	0.86
11	B₁	580	558	85.97	0.06	0.75	0.86
12	B₂	3277	3151	0.63	78.45	0.75	0.86
13	B₂	1065	1024	32.06	0.29	0.75	0.86
14	B₂	1029	990	22.63	0.10	0.75	0.86
15	B₂	811	780	20.01	13.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
C2	0.000	0.649	-0.500
C3	0.000	-0.649	-0.500
H4	0.000	1.586	-1.044
H5	0.000	-1.586	-1.044
H6	0.918	0.000	1.461
H7	-0.918	0.000	1.461

	C1	C2	C3	H4	H5	H6	H7
C1		1.5068	1.5068	2.4784	2.4784	1.0973	1.0973
C2	1.5068		1.2983	1.0836	2.3005	2.2602	2.2602
C3	1.5068	1.2983		2.3005	1.0836	2.2602	2.2602
H4	2.4784	1.0836	2.3005		3.1717	3.1040	3.1040
H5	2.4784	2.3005	1.0836	3.1717		3.1040	3.1040
H6	1.0973	2.2602	2.2602	3.1040	3.1040		1.8364
H7	1.0973	2.2602	2.2602	3.1040	3.1040	1.8364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.481	C1	C2	H4	145.701
C1	C3	C2	64.481	C1	C3	H5	145.701
C2	C1	C3	51.038	C2	C1	H6	119.611
C2	C1	H7	119.611	C2	C3	H5	149.818
C3	C1	H6	119.611	C3	C1	H7	119.611
C3	C2	H4	149.818	H6	C1	H7	113.605

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: PBE1PBE/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	0.656
2	C	0.409
3	C	0.409
4	H	-0.368
5	H	-0.368
6	H	-0.369
7	H	-0.369

	x	y	z	Total
	0.000	0.000	-0.480	0.480
CHELPG
AIM
ESP

<r²>	37.125
(<r²>)^1/2	6.093

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)