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	hartrees
Energy at 0K	-116.618739
Energy at 298.15K	-116.621966
HF Energy	-116.618739
Nuclear repulsion energy	64.063675

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	3303	3176	0.08	142.43	0.15	0.27
2	A₁	3043	2926	73.00	149.32	0.14	0.25
3	A₁	1740	1674	14.41	46.23	0.14	0.25
4	A₁	1518	1460	2.02	13.76	0.23	0.38
5	A₁	1169	1124	0.49	13.16	0.14	0.25
6	A₁	924	888	4.91	4.85	0.64	0.78
7	A₂	1019	980	0.00	6.52	0.75	0.86
8	A₂	871	838	0.00	0.14	0.75	0.86
9	B₁	3107	2988	45.16	98.81	0.75	0.86
10	B₁	1112	1069	1.72	1.19	0.75	0.86
11	B₁	607	584	78.33	0.60	0.75	0.86
12	B₂	3255	3130	0.11	75.53	0.75	0.86
13	B₂	1074	1033	26.93	0.01	0.75	0.86
14	B₂	1037	997	32.00	0.00	0.75	0.86
15	B₂	805	774	17.34	15.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
C2	0.000	0.644	-0.498
C3	0.000	-0.644	-0.498
H4	0.000	1.574	-1.038
H5	0.000	-1.574	-1.038
H6	0.912	0.000	1.454
H7	-0.912	0.000	1.454

	C1	C2	C3	H4	H5	H6	H7
C1		1.5010	1.5010	2.4642	2.4642	1.0897	1.0897
C2	1.5010		1.2874	1.0756	2.2823	2.2489	2.2489
C3	1.5010	1.2874		2.2823	1.0756	2.2489	2.2489
H4	2.4642	1.0756	2.2823		3.1475	3.0856	3.0856
H5	2.4642	2.2823	1.0756	3.1475		3.0856	3.0856
H6	1.0897	2.2489	2.2489	3.0856	3.0856		1.8241
H7	1.0897	2.2489	2.2489	3.0856	3.0856	1.8241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.606	C1	C2	H4	145.544
C1	C3	C2	64.606	C1	C3	H5	145.544
C2	C1	C3	50.788	C2	C1	H6	119.627
C2	C1	H7	119.627	C2	C3	H5	149.850
C3	C1	H6	119.627	C3	C1	H7	119.627
C3	C2	H4	149.850	H6	C1	H7	113.646

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: B3PW91/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	-0.186
2	C	-0.110
3	C	-0.110
4	H	0.116
5	H	0.116
6	H	0.087
7	H	0.087

	x	y	z	Total
	0.000	0.000	-0.494	0.494
CHELPG
AIM
ESP

<r²>	36.705
(<r²>)^1/2	6.058

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)