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	hartrees
Energy at 0K	-116.586975
Energy at 298.15K	-116.590128
HF Energy	-116.586975
Nuclear repulsion energy	63.814130

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	3235	3235	0.35	161.72	0.13	0.23
2	A₁	2981	2981	86.14	168.84	0.12	0.21
3	A₁	1696	1696	15.99	62.79	0.06	0.12
4	A₁	1495	1495	2.80	13.90	0.17	0.30
5	A₁	1133	1133	0.80	15.64	0.11	0.20
6	A₁	902	902	3.87	4.72	0.62	0.77
7	A₂	999	999	0.00	2.02	0.75	0.86
8	A₂	831	831	0.00	0.94	0.75	0.86
9	B₁	3039	3039	53.80	125.09	0.75	0.86
10	B₁	1094	1094	1.53	0.08	0.75	0.86
11	B₁	577	577	78.20	0.08	0.75	0.86
12	B₂	3191	3191	0.62	92.11	0.75	0.86
13	B₂	1045	1045	25.00	0.20	0.75	0.86
14	B₂	1006	1006	30.07	0.01	0.75	0.86
15	B₂	787	787	15.45	12.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
C2	0.000	0.647	-0.500
C3	0.000	-0.647	-0.500
H4	0.000	1.581	-1.041
H5	0.000	-1.581	-1.041
H6	0.915	0.000	1.459
H7	-0.915	0.000	1.459

	C1	C2	C3	H4	H5	H6	H7
C1		1.5060	1.5060	2.4725	2.4725	1.0934	1.0934
C2	1.5060		1.2945	1.0792	2.2930	2.2564	2.2564
C3	1.5060	1.2945		2.2930	1.0792	2.2564	2.2564
H4	2.4725	1.0792	2.2930		3.1619	3.0959	3.0959
H5	2.4725	2.2930	1.0792	3.1619		3.0959	3.0959
H6	1.0934	2.2564	2.2564	3.0959	3.0959		1.8300
H7	1.0934	2.2564	2.2564	3.0959	3.0959	1.8300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.545	C1	C2	H4	145.553
C1	C3	C2	64.545	C1	C3	H5	145.553
C2	C1	C3	50.910	C2	C1	H6	119.625
C2	C1	H7	119.625	C2	C3	H5	149.902
C3	C1	H6	119.625	C3	C1	H7	119.625
C3	C2	H4	149.902	H6	C1	H7	113.613

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: B97D3/daug-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	-0.640
2	C	-0.262
3	C	-0.262
4	H	0.445
5	H	0.445
6	H	0.136
7	H	0.136

	x	y	z	Total
	0.000	0.000	-0.468	0.468
CHELPG
AIM
ESP

<r²>	37.059
(<r²>)^1/2	6.088

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)