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	hartrees
Energy at 0K	-116.674907
Energy at 298.15K	-116.678122
HF Energy	-116.674907
Nuclear repulsion energy	63.929365

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	3285	3285	0.00	154.03	0.13	0.23
2	A₁	3032	3032	78.67	160.73	0.12	0.22
3	A₁	1723	1723	17.17	62.02	0.06	0.12
4	A₁	1527	1527	2.47	13.11	0.17	0.29
5	A₁	1160	1160	0.48	15.98	0.11	0.20
6	A₁	930	930	3.61	4.93	0.61	0.75
7	A₂	1021	1021	0.00	2.29	0.75	0.86
8	A₂	865	865	0.00	1.01	0.75	0.86
9	B₁	3093	3093	47.66	115.26	0.75	0.86
10	B₁	1110	1110	1.88	0.10	0.75	0.86
11	B₁	610	610	82.11	0.08	0.75	0.86
12	B₂	3239	3239	0.01	85.87	0.75	0.86
13	B₂	1072	1072	27.71	0.22	0.75	0.86
14	B₂	1037	1037	28.37	0.01	0.75	0.86
15	B₂	803	803	15.87	12.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
C2	0.000	0.645	-0.500
C3	0.000	-0.645	-0.500
H4	0.000	1.576	-1.040
H5	0.000	-1.576	-1.040
H6	0.913	0.000	1.456
H7	-0.913	0.000	1.456

	C1	C2	C3	H4	H5	H6	H7
C1		1.5053	1.5053	2.4688	2.4688	1.0899	1.0899
C2	1.5053		1.2907	1.0761	2.2861	2.2525	2.2525
C3	1.5053	1.2907		2.2861	1.0761	2.2525	2.2525
H4	2.4688	1.0761	2.2861		3.1518	3.0899	3.0899
H5	2.4688	2.2861	1.0761	3.1518		3.0899	3.0899
H6	1.0899	2.2525	2.2525	3.0899	3.0899		1.8254
H7	1.0899	2.2525	2.2525	3.0899	3.0899	1.8254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.612	C1	C2	H4	145.541
C1	C3	C2	64.612	C1	C3	H5	145.541
C2	C1	C3	50.775	C2	C1	H6	119.591
C2	C1	H7	119.591	C2	C3	H5	149.846
C3	C1	H6	119.591	C3	C1	H7	119.591
C3	C2	H4	149.846	H6	C1	H7	113.733

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: TPSSh/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	-0.380
2	C	-0.208
3	C	-0.208
4	H	0.326
5	H	0.326
6	H	0.073
7	H	0.073

	x	y	z	Total
	0.000	0.000	-0.471	0.471
CHELPG
AIM
ESP

<r²>	36.903
(<r²>)^1/2	6.075

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)