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	hartrees
Energy at 0K	-116.673936
Energy at 298.15K	-116.677166
HF Energy	-116.673936
Nuclear repulsion energy	63.933910

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	3288	3184	0.02	153.77	0.16	0.27
2	A₁	3032	2936	80.44	153.43	0.14	0.25
3	A₁	1726	1671	15.91	45.44	0.15	0.25
4	A₁	1529	1480	3.01	14.80	0.22	0.36
5	A₁	1164	1127	0.74	13.44	0.14	0.24
6	A₁	930	901	3.72	5.59	0.61	0.76
7	A₂	1022	989	0.00	6.65	0.75	0.86
8	A₂	865	838	0.00	0.11	0.75	0.86
9	B₁	3093	2995	52.04	102.74	0.75	0.86
10	B₁	1112	1077	2.03	1.24	0.75	0.86
11	B₁	611	591	75.58	0.72	0.75	0.86
12	B₂	3241	3138	0.13	83.03	0.75	0.86
13	B₂	1075	1040	29.67	0.04	0.75	0.86
14	B₂	1039	1006	27.94	0.00	0.75	0.86
15	B₂	804	779	15.39	15.56	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	1.576	-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		1.5050	1.5050	2.4686	2.4686	1.0900	1.0900
C2	1.5050		1.2907	1.0760	2.2859	2.2527	2.2527
C3	1.5050	1.2907		2.2859	1.0760	2.2527	2.2527
H4	2.4686	1.0760	2.2859		3.1515	3.0900	3.0900
H5	2.4686	2.2859	1.0760	3.1515		3.0900	3.0900
H6	1.0900	2.2527	2.2527	3.0900	3.0900		1.8251
H7	1.0900	2.2527	2.2527	3.0900	3.0900	1.8251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.609	C1	C2	H4	145.549
C1	C3	C2	64.609	C1	C3	H5	145.549
C2	C1	C3	50.781	C2	C1	H6	119.612
C2	C1	H7	119.612	C2	C3	H5	149.841
C3	C1	H6	119.612	C3	C1	H7	119.612
C3	C2	H4	149.841	H6	C1	H7	113.683

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: TPSSh/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	-0.156
2	C	-0.104
3	C	-0.104
4	H	0.108
5	H	0.108
6	H	0.075
7	H	0.075

	x	y	z	Total
	0.000	0.000	-0.485	0.485
CHELPG
AIM
ESP

<r²>	36.831
(<r²>)^1/2	6.069

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)