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	hartrees
Energy at 0K	-116.501784
Energy at 298.15K	-116.504934
HF Energy	-116.501784
Nuclear repulsion energy	63.617608

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	3220	3198	0.04	161.91	0.15	0.27
2	A₁	2973	2952	73.53	157.19	0.14	0.24
3	A₁	1689	1677	12.73	42.84	0.14	0.25
4	A₁	1472	1462	2.49	14.86	0.24	0.39
5	A₁	1134	1127	0.94	12.64	0.14	0.25
6	A₁	893	887	4.95	5.28	0.65	0.79
7	A₂	989	982	0.00	6.93	0.75	0.86
8	A₂	827	821	0.00	0.01	0.75	0.86
9	B₁	3034	3013	46.26	104.12	0.75	0.86
10	B₁	1079	1071	1.43	1.42	0.75	0.86
11	B₁	578	574	71.23	0.93	0.75	0.86
12	B₂	3175	3153	0.10	86.54	0.75	0.86
13	B₂	1032	1025	28.34	0.09	0.75	0.86
14	B₂	993	986	30.56	0.01	0.75	0.86
15	B₂	774	768	14.81	15.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
C2	0.000	0.649	-0.501
C3	0.000	-0.649	-0.501
H4	0.000	1.585	-1.046
H5	0.000	-1.585	-1.046
H6	0.919	0.000	1.463
H7	-0.919	0.000	1.463

	C1	C2	C3	H4	H5	H6	H7
C1		1.5108	1.5108	2.4814	2.4814	1.0971	1.0971
C2	1.5108		1.2977	1.0832	2.2994	2.2633	2.2633
C3	1.5108	1.2977		2.2994	1.0832	2.2633	2.2633
H4	2.4814	1.0832	2.2994		3.1702	3.1066	3.1066
H5	2.4814	2.2994	1.0832	3.1702		3.1066	3.1066
H6	1.0971	2.2633	2.2633	3.1066	3.1066		1.8373
H7	1.0971	2.2633	2.2633	3.1066	3.1066	1.8373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.566	C1	C2	H4	145.627
C1	C3	C2	64.566	C1	C3	H5	145.627
C2	C1	C3	50.867	C2	C1	H6	119.582
C2	C1	H7	119.582	C2	C3	H5	149.806
C3	C1	H6	119.582	C3	C1	H7	119.582
C3	C2	H4	149.806	H6	C1	H7	113.726

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: PBEPBE/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	-0.179
2	C	-0.108
3	C	-0.108
4	H	0.113
5	H	0.113
6	H	0.085
7	H	0.085

	x	y	z	Total
	0.000	0.000	-0.487	0.487
CHELPG
AIM
ESP

<r²>	37.185
(<r²>)^1/2	6.098

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)