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	hartrees
Energy at 0K	-154.917627
Energy at 298.15K
HF Energy	-154.917627
Nuclear repulsion energy	109.080800

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'	3439	3124	1.38	89.44	0.31	0.48
2	A'	3247	2950	26.90	86.02	0.72	0.84
3	A'	3170	2881	26.03	234.39	0.00	0.00
4	A'	3167	2878	98.74	110.82	0.26	0.41
5	A'	2000	1817	21.45	74.63	0.15	0.26
6	A'	1647	1497	6.05	10.24	0.35	0.52
7	A'	1601	1455	8.36	12.48	0.65	0.79
8	A'	1529	1390	0.38	3.64	0.72	0.84
9	A'	1283	1166	5.70	6.17	0.50	0.67
10	A'	1189	1081	0.62	4.52	0.14	0.24
11	A'	1178	1070	45.76	1.93	0.19	0.32
12	A'	1048	952	3.40	11.00	0.41	0.59
13	A'	1027	933	20.20	10.44	0.26	0.42
14	A'	727	661	0.73	15.77	0.55	0.71
15	A'	349	317	1.69	1.27	0.73	0.84
16	A"	3226	2931	3.61	74.83	0.75	0.86
17	A"	3222	2927	86.19	111.38	0.75	0.86
18	A"	1598	1452	9.07	10.24	0.75	0.86
19	A"	1214	1103	3.12	0.88	0.75	0.86
20	A"	1147	1042	0.54	3.26	0.75	0.86
21	A"	1068	970	1.30	6.43	0.75	0.86
22	A"	833	757	47.90	1.65	0.75	0.86
23	A"	330	300	14.69	1.29	0.75	0.86
24	A"	165	150	0.39	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.172	0.000
C2	0.007	-1.324	0.000
C3	1.154	-0.363	0.000
C4	-0.888	1.355	0.000
H5	-0.245	-1.864	0.904
H6	-0.245	-1.864	-0.904
H7	2.217	-0.273	0.000
H8	-0.314	2.273	0.000
H9	-1.529	1.342	-0.875
H10	-1.529	1.342	0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4955	1.2721	1.4795	2.2407	2.2407	2.2613	2.1250	2.1145	2.1145
C2	1.4955		1.4963	2.8246	1.0829	1.0829	2.4471	3.6115	3.1983	3.1983
C3	1.2721	1.4963		2.6686	2.2427	2.2427	1.0666	3.0174	3.2968	3.2968
C4	1.4795	2.8246	2.6686		3.4047	3.4047	3.5058	1.0829	1.0847	1.0847
H5	2.2407	1.0829	2.2427	3.4047		1.8077	3.0682	4.2355	3.8841	3.4529
H6	2.2407	1.0829	2.2427	3.4047	1.8077		3.0682	4.2355	3.4529	3.8841
H7	2.2613	2.4471	1.0666	3.5058	3.0682	3.0682		3.5899	4.1716	4.1716
H8	2.1250	3.6115	3.0174	1.0829	4.2355	4.2355	3.5899		1.7635	1.7635
H9	2.1145	3.1983	3.2968	1.0847	3.8841	3.4529	4.1716	1.7635		1.7501
H10	2.1145	3.1983	3.2968	1.0847	3.4529	3.8841	4.1716	1.7635	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.326	H1	C2	C6	119.843
C2	C3	C6	24.730	C2	C3	C10	73.036
C2	C6	C3	35.315	C2	C6	H4	49.524
C2	C6	H5	33.417	C3	C2	C6	119.955
C3	C6	H4	51.532	C3	C6	H5	66.233
C3	C10	H7	9.440	C3	C10	H8	65.218
C3	C10	H9	74.607	H4	C6	H5	74.605
C6	C3	C10	86.851	H7	C10	H8	58.788
H7	C10	H9	77.891	H8	C10	H9	60.251

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

using model chemistry: HF/TZVP

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	0.056
2	C	-0.167
3	C	-0.208
4	C	-0.263
5	H	0.069
6	H	0.069
7	H	0.142
8	H	0.097
9	H	0.103
10	H	0.103

	x	y	z	Total
	-0.176	0.888	0.000	0.906
CHELPG
AIM
ESP

	x	y	z
x	7.000	-0.432	0.000
y	-0.432	7.155	0.000
z	0.000	0.000	4.916

<r²>	79.624
(<r²>)^1/2	8.923

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

using model chemistry: HF/TZVP

States and conformations

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