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	hartrees
Energy at 0K	-116.674800
Energy at 298.15K	-116.678027
HF Energy	-116.674800
Nuclear repulsion energy	63.930166

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	3171	0.01	154.02	0.13	0.23
2	A₁	3033	2927	78.56	159.46	0.12	0.22
3	A₁	1723	1663	17.17	61.94	0.07	0.13
4	A₁	1528	1475	2.44	12.96	0.17	0.29
5	A₁	1161	1120	0.48	16.23	0.11	0.20
6	A₁	930	897	3.63	4.85	0.60	0.75
7	A₂	1021	986	0.00	2.34	0.75	0.86
8	A₂	864	834	0.00	0.99	0.75	0.86
9	B₁	3093	2986	47.81	115.54	0.75	0.86
10	B₁	1110	1071	1.88	0.12	0.75	0.86
11	B₁	609	588	82.23	0.08	0.75	0.86
12	B₂	3239	3126	0.01	85.77	0.75	0.86
13	B₂	1073	1036	27.69	0.20	0.75	0.86
14	B₂	1037	1001	28.37	0.01	0.75	0.86
15	B₂	803	775	15.83	13.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
C2	0.000	0.645	-0.500
C3	0.000	-0.645	-0.500
H4	0.000	1.576	-1.040
H5	0.000	-1.576	-1.040
H6	0.913	0.000	1.456
H7	-0.913	0.000	1.456

	C1	C2	C3	H4	H5	H6	H7
C1		1.5052	1.5052	2.4688	2.4688	1.0899	1.0899
C2	1.5052		1.2907	1.0761	2.2860	2.2526	2.2526
C3	1.5052	1.2907		2.2860	1.0761	2.2526	2.2526
H4	2.4688	1.0761	2.2860		3.1516	3.0899	3.0899
H5	2.4688	2.2860	1.0761	3.1516		3.0899	3.0899
H6	1.0899	2.2526	2.2526	3.0899	3.0899		1.8253
H7	1.0899	2.2526	2.2526	3.0899	3.0899	1.8253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.612	C1	C2	H4	145.546
C1	C3	C2	64.612	C1	C3	H5	145.546
C2	C1	C3	50.776	C2	C1	H6	119.595
C2	C1	H7	119.595	C2	C3	H5	149.842
C3	C1	H6	119.595	C3	C1	H7	119.595
C3	C2	H4	149.842	H6	C1	H7	113.723

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.308
2	C	-0.231
3	C	-0.231
4	H	0.207
5	H	0.207
6	H	0.179
7	H	0.179

	x	y	z	Total
	0.000	0.000	-0.471	0.471
CHELPG
AIM
ESP

<r²>	36.903
(<r²>)^1/2	6.075

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)