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	hartrees
Energy at 0K	-116.630106
Energy at 298.15K	-116.633347
HF Energy	-116.630106
Nuclear repulsion energy	63.882794

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	3318	3202	0.02	133.27	0.13	0.23
2	A₁	3039	2932	68.57	120.73	0.15	0.25
3	A₁	1743	1682	12.59	34.11	0.17	0.29
4	A₁	1526	1472	4.04	15.52	0.32	0.48
5	A₁	1166	1125	1.16	9.48	0.14	0.25
6	A₁	944	911	2.59	9.50	0.63	0.78
7	A₂	1019	983	0.00	12.95	0.75	0.86
8	A₂	884	853	0.00	0.00	0.75	0.86
9	B₁	3100	2992	51.80	83.48	0.75	0.86
10	B₁	1115	1076	2.37	2.34	0.75	0.86
11	B₁	635	613	57.19	1.28	0.75	0.86
12	B₂	3269	3154	0.02	71.68	0.75	0.86
13	B₂	1077	1039	30.47	0.26	0.75	0.86
14	B₂	1044	1007	27.45	0.31	0.75	0.86
15	B₂	798	771	10.12	17.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
C2	0.000	0.645	-0.501
C3	0.000	-0.645	-0.501
H4	0.000	1.577	-1.039
H5	0.000	-1.577	-1.039
H6	0.912	0.000	1.462
H7	-0.912	0.000	1.462

	C1	C2	C3	H4	H5	H6	H7
C1		1.5065	1.5065	2.4686	2.4686	1.0925	1.0925
C2	1.5065		1.2906	1.0757	2.2862	2.2586	2.2586
C3	1.5065	1.2906		2.2862	1.0757	2.2586	2.2586
H4	2.4686	1.0757	2.2862		3.1533	3.0941	3.0941
H5	2.4686	2.2862	1.0757	3.1533		3.0941	3.0941
H6	1.0925	2.2586	2.2586	3.0941	3.0941		1.8239
H7	1.0925	2.2586	2.2586	3.0941	3.0941	1.8239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.638	C1	C2	H4	145.382
C1	C3	C2	64.638	C1	C3	H5	145.382
C2	C1	C3	50.723	C2	C1	H6	119.845
C2	C1	H7	119.845	C2	C3	H5	149.979
C3	C1	H6	119.845	C3	C1	H7	119.845
C3	C2	H4	149.979	H6	C1	H7	113.166

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.300
2	C	-0.085
3	C	-0.085
4	H	0.139
5	H	0.139
6	H	0.096
7	H	0.096

	x	y	z	Total
	0.000	0.000	-0.544	0.544
CHELPG
AIM
ESP

<r²>	36.711
(<r²>)^1/2	6.059

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)