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	hartrees
Energy at 0K	-116.465232
Energy at 298.15K	-116.468361
HF Energy	-116.465232
Nuclear repulsion energy	63.155569

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	3228	3210	0.06	172.08	0.13	0.23
2	A₁	2965	2948	66.87	156.30	0.14	0.25
3	A₁	1695	1686	9.82	38.47	0.18	0.31
4	A₁	1442	1433	3.14	16.54	0.34	0.51
5	A₁	1146	1139	1.71	10.71	0.19	0.33
6	A₁	883	878	4.66	8.12	0.68	0.81
7	A₂	975	969	0.00	12.20	0.75	0.86
8	A₂	818	813	0.00	0.01	0.75	0.86
9	B₁	3036	3018	50.58	108.75	0.75	0.86
10	B₁	1059	1053	1.04	3.35	0.75	0.86
11	B₁	580	576	58.40	1.57	0.75	0.86
12	B₂	3181	3163	0.03	89.50	0.75	0.86
13	B₂	1018	1012	35.25	0.09	0.75	0.86
14	B₂	974	969	20.05	0.00	0.75	0.86
15	B₂	772	768	14.12	18.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.866
C2	0.000	0.655	-0.503
C3	0.000	-0.655	-0.503
H4	0.000	1.601	-1.052
H5	0.000	-1.601	-1.052
H6	0.927	0.000	1.474
H7	-0.927	0.000	1.474

	C1	C2	C3	H4	H5	H6	H7
C1		1.5178	1.5178	2.4982	2.4982	1.1088	1.1088
C2	1.5178		1.3099	1.0935	2.3215	2.2798	2.2798
C3	1.5178	1.3099		2.3215	1.0935	2.2798	2.2798
H4	2.4982	1.0935	2.3215		3.2017	3.1308	3.1308
H5	2.4982	2.3215	1.0935	3.2017		3.1308	3.1308
H6	1.1088	2.2798	2.2798	3.1308	3.1308		1.8548
H7	1.1088	2.2798	2.2798	3.1308	3.1308	1.8548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.437	C1	C2	H4	145.681
C1	C3	C2	64.437	C1	C3	H5	145.681
C2	C1	C3	51.127	C2	C1	H6	119.637
C2	C1	H7	119.637	C2	C3	H5	149.883
C3	C1	H6	119.637	C3	C1	H7	119.637
C3	C2	H4	149.883	H6	C1	H7	113.518

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: PBEPBE/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	-0.020
2	C	-0.017
3	C	-0.017
4	H	-0.004
5	H	-0.004
6	H	0.031
7	H	0.031

	x	y	z	Total
	0.000	0.000	-0.517	0.517
CHELPG
AIM
ESP

<r²>	37.446
(<r²>)^1/2	6.119

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)