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	hartrees
Energy at 0K	-116.556081
Energy at 298.15K	-116.559193
HF Energy	-116.556081
Nuclear repulsion energy	63.349822

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	3239	3239	0.70	167.02	0.13	0.24
2	A₁	2979	2979	89.58	165.13	0.13	0.23
3	A₁	1694	1694	16.35	65.09	0.07	0.13
4	A₁	1482	1482	2.92	12.40	0.18	0.31
5	A₁	1135	1135	0.86	17.11	0.11	0.20
6	A₁	896	896	3.85	4.59	0.59	0.74
7	A₂	985	985	0.00	2.14	0.75	0.86
8	A₂	778	778	0.00	0.95	0.75	0.86
9	B₁	3046	3046	57.84	127.89	0.75	0.86
10	B₁	1082	1082	1.27	0.08	0.75	0.86
11	B₁	540	540	80.45	0.07	0.75	0.86
12	B₂	3193	3193	1.11	95.11	0.75	0.86
13	B₂	1031	1031	29.33	0.15	0.75	0.86
14	B₂	993	993	23.99	0.04	0.75	0.86
15	B₂	780	780	16.02	13.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
C2	0.000	0.653	-0.502
C3	0.000	-0.653	-0.502
H4	0.000	1.594	-1.049
H5	0.000	-1.594	-1.049
H6	0.922	0.000	1.468
H7	-0.922	0.000	1.468

	C1	C2	C3	H4	H5	H6	H7
C1		1.5150	1.5150	2.4903	2.4903	1.1017	1.1017
C2	1.5150		1.3066	1.0878	2.3126	2.2714	2.2714
C3	1.5150	1.3066		2.3126	1.0878	2.2714	2.2714
H4	2.4903	1.0878	2.3126		3.1875	3.1186	3.1186
H5	2.4903	2.3126	1.0878	3.1875		3.1186	3.1186
H6	1.1017	2.2714	2.2714	3.1186	3.1186		1.8433
H7	1.1017	2.2714	2.2714	3.1186	3.1186	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	64.456	C1	C2	H4	145.708
C1	C3	C2	64.456	C1	C3	H5	145.708
C2	C1	C3	51.088	C2	C1	H6	119.627
C2	C1	H7	119.627	C2	C3	H5	149.836
C3	C1	H6	119.627	C3	C1	H7	119.627
C3	C2	H4	149.836	H6	C1	H7	113.553

All results from a given calculation for C₃H₄ (cyclopropene)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.828
2	C	0.489
3	C	0.489
4	H	-0.445
5	H	-0.445
6	H	-0.457
7	H	-0.457

	x	y	z	Total
	0.000	0.000	-0.463	0.463
CHELPG
AIM
ESP

<r²>	37.473
(<r²>)^1/2	6.122

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄ (cyclopropene)