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	hartrees
Energy at 0K	-154.868052
Energy at 298.15K
HF Energy	-154.868052
Nuclear repulsion energy	108.905795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3478	3125	0.01	91.06	0.30	0.46
2	A'	3285	2951	27.47	88.26	0.73	0.84
3	A'	3206	2881	50.79	239.42	0.04	0.08
4	A'	3204	2879	77.34	43.30	0.27	0.43
5	A'	2023	1818	15.48	54.45	0.22	0.37
6	A'	1676	1506	10.73	13.62	0.39	0.56
7	A'	1627	1461	6.37	21.72	0.71	0.83
8	A'	1556	1398	0.95	8.84	0.69	0.81
9	A'	1307	1174	3.57	5.18	0.51	0.68
10	A'	1206	1084	16.57	2.95	0.19	0.32
11	A'	1195	1074	26.96	0.14	0.50	0.66
12	A'	1064	956	3.64	11.69	0.48	0.65
13	A'	1040	934	17.10	10.78	0.47	0.64
14	A'	740	665	0.20	17.35	0.55	0.71
15	A'	350	314	1.35	1.10	0.70	0.82
16	A"	3262	2931	12.96	86.57	0.75	0.86
17	A"	3258	2927	95.55	99.87	0.75	0.86
18	A"	1623	1459	6.08	17.95	0.75	0.86
19	A"	1229	1105	2.81	2.20	0.75	0.86
20	A"	1160	1043	1.27	5.34	0.75	0.86
21	A"	1080	970	1.42	12.45	0.75	0.86
22	A"	839	754	38.57	1.54	0.75	0.86
23	A"	333	299	11.05	2.09	0.75	0.86
24	A"	161	144	0.32	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.172	0.000
C2	0.001	-1.324	0.000
C3	1.155	-0.374	0.000
C4	-0.881	1.364	0.000
H5	-0.258	-1.866	0.903
H6	-0.258	-1.866	-0.903
H7	2.220	-0.293	0.000
H8	-0.302	2.280	0.000
H9	-1.524	1.358	-0.875
H10	-1.524	1.358	0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4962	1.2770	1.4823	2.2441	2.2441	2.2680	2.1295	2.1198	2.1198
C2	1.4962		1.4949	2.8292	1.0844	1.0844	2.4467	3.6168	3.2067	3.2067
C3	1.2770	1.4949		2.6765	2.2446	2.2446	1.0682	3.0270	3.3071	3.3071
C4	1.4823	2.8292	2.6765		3.4114	3.4114	3.5160	1.0838	1.0856	1.0856
H5	2.2441	1.0844	2.2446	3.4114		1.8057	3.0707	4.2435	3.8931	3.4636
H6	2.2441	1.0844	2.2446	3.4114	1.8057		3.0707	4.2435	3.4636	3.8931
H7	2.2680	2.4467	1.0682	3.5160	3.0707	3.0707		3.6028	4.1840	4.1840
H8	2.1295	3.6168	3.0270	1.0838	4.2435	4.2435	3.6028		1.7633	1.7633
H9	2.1198	3.2067	3.3071	1.0856	3.8931	3.4636	4.1840	1.7633		1.7499
H10	2.1198	3.2067	3.3071	1.0856	3.4636	3.8931	4.1840	1.7633	1.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.548	H1	C2	C6	119.979
C2	C3	C6	24.696	C2	C3	C10	73.012
C2	C6	C3	35.166	C2	C6	H4	49.458
C2	C6	H5	33.636	C3	C2	C6	120.138
C3	C6	H4	51.602	C3	C6	H5	66.283
C3	C10	H7	9.408	C3	C10	H8	65.246
C3	C10	H9	74.659	H4	C6	H5	74.653
C6	C3	C10	86.838	H7	C10	H8	58.839
H7	C10	H9	77.929	H8	C10	H9	60.250

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: HF/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	0.089
2	C	-0.355
3	C	-0.244
4	C	-0.537
5	H	0.144
6	H	0.144
7	H	0.201
8	H	0.184
9	H	0.187
10	H	0.187

	x	y	z	Total
	-0.097	0.882	0.000	0.887
CHELPG	0.820	0.348	0.000	0.890
AIM
ESP	0.848	0.338	0.001	0.913

	x	y	z
x	6.298	-0.411	0.000
y	-0.411	6.458	0.000
z	0.000	0.000	4.081

<r²>	79.733
(<r²>)^1/2	8.929

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)