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	hartrees
Energy at 0K	-116.457921
Energy at 298.15K	-116.461058
HF Energy	-116.457921
Nuclear repulsion energy	63.375510

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	3240	3187	0.52	148.02	0.13	0.23
2	A₁	2984	2935	70.85	130.99	0.15	0.26
3	A₁	1708	1680	9.75	31.58	0.19	0.32
4	A₁	1505	1480	4.75	17.38	0.33	0.49
5	A₁	1160	1141	1.84	8.15	0.18	0.31
6	A₁	906	891	3.90	9.60	0.67	0.80
7	A₂	997	980	0.00	17.47	0.75	0.86
8	A₂	815	802	0.00	0.04	0.75	0.86
9	B₁	3043	2993	59.63	92.17	0.75	0.86
10	B₁	1095	1077	1.09	3.80	0.75	0.86
11	B₁	576	567	62.35	1.91	0.75	0.86
12	B₂	3196	3143	1.49	79.59	0.75	0.86
13	B₂	1047	1029	40.32	0.85	0.75	0.86
14	B₂	997	981	20.66	0.07	0.75	0.86
15	B₂	785	773	11.83	18.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
C2	0.000	0.653	-0.502
C3	0.000	-0.653	-0.502
H4	0.000	1.595	-1.047
H5	0.000	-1.595	-1.047
H6	0.920	0.000	1.472
H7	-0.920	0.000	1.472

	C1	C2	C3	H4	H5	H6	H7
C1		1.5134	1.5134	2.4884	2.4884	1.1032	1.1032
C2	1.5134		1.3056	1.0881	2.3125	2.2735	2.2735
C3	1.5134	1.3056		2.3125	1.0881	2.2735	2.2735
H4	2.4884	1.0881	2.3125		3.1892	3.1199	3.1199
H5	2.4884	2.3125	1.0881	3.1892		3.1199	3.1199
H6	1.1032	2.2735	2.2735	3.1199	3.1199		1.8404
H7	1.1032	2.2735	2.2735	3.1199	3.1199	1.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.448	C1	C2	H4	145.603
C1	C3	C2	64.448	C1	C3	H5	145.603
C2	C1	C3	51.104	C2	C1	H6	119.842
C2	C1	H7	119.842	C2	C3	H5	149.949
C3	C1	H6	119.842	C3	C1	H7	119.842
C3	C2	H4	149.949	H6	C1	H7	113.051

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.354
2	C	-0.116
3	C	-0.116
4	H	0.148
5	H	0.148
6	H	0.145
7	H	0.145

	x	y	z	Total
	0.000	0.000	-0.511	0.511
CHELPG
AIM
ESP

<r²>	37.097
(<r²>)^1/2	6.091

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)