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	hartrees
Energy at 0K	-116.645407
Energy at 298.15K	-116.648590
HF Energy	-116.645407
Nuclear repulsion energy	63.497265

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	3294	3186	0.11	162.23	0.13	0.23
2	A₁	3034	2935	84.84	159.55	0.13	0.23
3	A₁	1721	1665	17.93	64.55	0.07	0.13
4	A₁	1518	1468	2.87	12.38	0.18	0.30
5	A₁	1164	1126	0.51	17.18	0.11	0.20
6	A₁	924	894	3.49	4.95	0.59	0.74
7	A₂	1009	976	0.00	2.49	0.75	0.86
8	A₂	816	790	0.00	0.93	0.75	0.86
9	B₁	3102	3000	53.95	120.33	0.75	0.86
10	B₁	1098	1062	1.67	0.10	0.75	0.86
11	B₁	577	558	83.71	0.08	0.75	0.86
12	B₂	3246	3140	0.20	90.63	0.75	0.86
13	B₂	1060	1026	32.72	0.16	0.75	0.86
14	B₂	1024	991	21.35	0.01	0.75	0.86
15	B₂	797	771	16.52	13.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
C2	0.000	0.651	-0.502
C3	0.000	-0.651	-0.502
H4	0.000	1.588	-1.047
H5	0.000	-1.588	-1.047
H6	0.919	0.000	1.465
H7	-0.919	0.000	1.465

	C1	C2	C3	H4	H5	H6	H7
C1		1.5135	1.5135	2.4851	2.4851	1.0975	1.0975
C2	1.5135		1.3023	1.0838	2.3044	2.2661	2.2661
C3	1.5135	1.3023		2.3044	1.0838	2.2661	2.2661
H4	2.4851	1.0838	2.3044		3.1753	3.1105	3.1105
H5	2.4851	2.3044	1.0838	3.1753		3.1105	3.1105
H6	1.0975	2.2661	2.2661	3.1105	3.1105		1.8376
H7	1.0975	2.2661	2.2661	3.1105	3.1105	1.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.517	C1	C2	H4	145.707
C1	C3	C2	64.517	C1	C3	H5	145.707
C2	C1	C3	50.965	C2	C1	H6	119.583
C2	C1	H7	119.583	C2	C3	H5	149.776
C3	C1	H6	119.583	C3	C1	H7	119.583
C3	C2	H4	149.776	H6	C1	H7	113.692

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: TPSSh/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	0.651
2	C	0.417
3	C	0.417
4	H	-0.370
5	H	-0.370
6	H	-0.372
7	H	-0.372

	x	y	z	Total
	0.000	0.000	-0.469	0.469
CHELPG
AIM
ESP

<r²>	37.280
(<r²>)^1/2	6.106

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)