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	hartrees
Energy at 0K	-116.682492
Energy at 298.15K	-116.685717
HF Energy	-116.682492
Nuclear repulsion energy	63.961278

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	3286	3286	0.01	153.35	0.13	0.23
2	A₁	3030	3030	79.10	159.61	0.12	0.22
3	A₁	1722	1722	17.52	61.48	0.07	0.12
4	A₁	1529	1529	2.45	13.07	0.17	0.29
5	A₁	1161	1161	0.44	16.09	0.11	0.20
6	A₁	930	930	3.57	4.88	0.60	0.75
7	A₂	1021	1021	0.00	2.25	0.75	0.86
8	A₂	866	866	0.00	1.01	0.75	0.86
9	B₁	3091	3091	47.81	114.42	0.75	0.86
10	B₁	1112	1112	1.88	0.11	0.75	0.86
11	B₁	610	610	81.82	0.07	0.75	0.86
12	B₂	3240	3240	0.02	85.43	0.75	0.86
13	B₂	1074	1074	27.49	0.23	0.75	0.86
14	B₂	1038	1038	28.19	0.01	0.75	0.86
15	B₂	803	803	16.03	12.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
C2	0.000	0.645	-0.499
C3	0.000	-0.645	-0.499
H4	0.000	1.575	-1.040
H5	0.000	-1.575	-1.040
H6	0.912	0.000	1.456
H7	-0.912	0.000	1.456

	C1	C2	C3	H4	H5	H6	H7
C1		1.5046	1.5046	2.4675	2.4675	1.0893	1.0893
C2	1.5046		1.2900	1.0754	2.2847	2.2516	2.2516
C3	1.5046	1.2900		2.2847	1.0754	2.2516	2.2516
H4	2.4675	1.0754	2.2847		3.1499	3.0884	3.0884
H5	2.4675	2.2847	1.0754	3.1499		3.0884	3.0884
H6	1.0893	2.2516	2.2516	3.0884	3.0884		1.8240
H7	1.0893	2.2516	2.2516	3.0884	3.0884	1.8240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.615	C1	C2	H4	145.536
C1	C3	C2	64.615	C1	C3	H5	145.536
C2	C1	C3	50.770	C2	C1	H6	119.609
C2	C1	H7	119.609	C2	C3	H5	149.849
C3	C1	H6	119.609	C3	C1	H7	119.609
C3	C2	H4	149.849	H6	C1	H7	113.694

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: TPSSh/aug-cc-pVQZ

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	-0.760
2	C	-0.733
3	C	-0.733
4	H	0.658
5	H	0.658
6	H	0.455
7	H	0.455

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

<r²>	36.874
(<r²>)^1/2	6.072

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)