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	hartrees
Energy at 0K	-116.677088
Energy at 298.15K	-116.680309
HF Energy	-116.677088
Nuclear repulsion energy	63.937518

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	3289	3289	0.02	150.94	0.13	0.23
2	A₁	3034	3034	79.71	151.15	0.14	0.25
3	A₁	1725	1725	16.77	50.32	0.11	0.20
4	A₁	1529	1529	2.68	13.96	0.22	0.36
5	A₁	1163	1163	0.59	14.46	0.13	0.23
6	A₁	929	929	3.82	5.14	0.57	0.73
7	A₂	1021	1021	0.00	6.35	0.75	0.86
8	A₂	866	866	0.00	0.06	0.75	0.86
9	B₁	3095	3095	49.00	102.61	0.75	0.86
10	B₁	1112	1112	1.99	0.76	0.75	0.86
11	B₁	610	610	79.99	0.50	0.75	0.86
12	B₂	3243	3243	0.04	81.51	0.75	0.86
13	B₂	1074	1074	29.32	0.32	0.75	0.86
14	B₂	1037	1037	27.28	0.00	0.75	0.86
15	B₂	804	804	16.25	14.95	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	0.912	0.000	1.456
H7	-0.912	0.000	1.456

	C1	C2	C3	H4	H5	H6	H7
C1		1.5047	1.5047	2.4685	2.4685	1.0900	1.0900
C2	1.5047		1.2908	1.0762	2.2861	2.2524	2.2524
C3	1.5047	1.2908		2.2861	1.0762	2.2524	2.2524
H4	2.4685	1.0762	2.2861		3.1515	3.0900	3.0900
H5	2.4685	2.2861	1.0762	3.1515		3.0900	3.0900
H6	1.0900	2.2524	2.2524	3.0900	3.0900		1.8249
H7	1.0900	2.2524	2.2524	3.0900	3.0900	1.8249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.602	C1	C2	H4	145.572
C1	C3	C2	64.602	C1	C3	H5	145.572
C2	C1	C3	50.797	C2	C1	H6	119.616
C2	C1	H7	119.616	C2	C3	H5	149.827
C3	C1	H6	119.616	C3	C1	H7	119.616
C3	C2	H4	149.827	H6	C1	H7	113.670

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: TPSSh/Def2TZVPP

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	-0.123
2	C	-0.106
3	C	-0.106
4	H	0.122
5	H	0.122
6	H	0.046
7	H	0.046

	x	y	z	Total
	0.000	0.000	-0.478	0.478
CHELPG
AIM
ESP

<r²>	36.860
(<r²>)^1/2	6.071

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)