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	hartrees
Energy at 0K	-116.602237
Energy at 298.15K	-116.605472
HF Energy	-116.602237
Nuclear repulsion energy	64.258340

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	3319	3319	0.13	143.81	0.12	0.22
2	A₁	3065	3065	72.65	157.19	0.12	0.21
3	A₁	1752	1752	15.45	63.28	0.06	0.11
4	A₁	1523	1523	1.83	11.51	0.20	0.33
5	A₁	1182	1182	0.27	15.40	0.11	0.21
6	A₁	929	929	4.57	4.37	0.65	0.79
7	A₂	1025	1025	0.00	2.46	0.75	0.86
8	A₂	882	882	0.00	0.85	0.75	0.86
9	B₁	3129	3129	42.39	109.66	0.75	0.86
10	B₁	1113	1113	1.79	0.11	0.75	0.86
11	B₁	617	617	81.32	0.06	0.75	0.86
12	B₂	3272	3272	0.28	77.30	0.75	0.86
13	B₂	1079	1079	25.76	0.34	0.75	0.86
14	B₂	1046	1046	28.30	0.07	0.75	0.86
15	B₂	821	821	18.82	12.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
C2	0.000	0.642	-0.496
C3	0.000	-0.642	-0.496
H4	0.000	1.570	-1.034
H5	0.000	-1.570	-1.034
H6	0.910	0.000	1.448
H7	-0.910	0.000	1.448

	C1	C2	C3	H4	H5	H6	H7
C1		1.4959	1.4959	2.4563	2.4563	1.0861	1.0861
C2	1.4959		1.2844	1.0727	2.2769	2.2409	2.2409
C3	1.4959	1.2844		2.2769	1.0727	2.2409	2.2409
H4	2.4563	1.0727	2.2769		3.1405	3.0751	3.0751
H5	2.4563	2.2769	1.0727	3.1405		3.0751	3.0751
H6	1.0861	2.2409	2.2409	3.0751	3.0751		1.8190
H7	1.0861	2.2409	2.2409	3.0751	3.0751	1.8190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.576	C1	C2	H4	145.518
C1	C3	C2	64.576	C1	C3	H5	145.518
C2	C1	C3	50.848	C2	C1	H6	119.582
C2	C1	H7	119.582	C2	C3	H5	149.906
C3	C1	H6	119.582	C3	C1	H7	119.582
C3	C2	H4	149.906	H6	C1	H7	113.730

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: B1B95/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	-1.278
2	C	-0.752
3	C	-0.752
4	H	0.985
5	H	0.985
6	H	0.406
7	H	0.406

	x	y	z	Total
	0.000	0.000	-0.485	0.485
CHELPG
AIM
ESP

<r²>	36.604
(<r²>)^1/2	6.050

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)