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	hartrees
Energy at 0K	-155.813024
Energy at 298.15K
HF Energy	-155.813024
Nuclear repulsion energy	108.754558

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'	3284	3284	0.55	117.07	0.29	0.46
2	A'	3124	3124	14.85	82.74	0.70	0.82
3	A'	3035	3035	17.08	318.74	0.01	0.01
4	A'	3034	3034	87.23	71.02	0.44	0.61
5	A'	1882	1882	15.57	75.40	0.12	0.22
6	A'	1522	1522	4.16	8.70	0.38	0.55
7	A'	1475	1475	11.59	10.58	0.51	0.68
8	A'	1398	1398	0.49	7.91	0.50	0.66
9	A'	1209	1209	2.31	9.84	0.38	0.55
10	A'	1096	1096	9.98	7.43	0.15	0.26
11	A'	1077	1077	27.68	1.14	0.58	0.73
12	A'	990	990	8.86	7.26	0.18	0.30
13	A'	948	948	14.23	3.81	0.48	0.65
14	A'	697	697	1.09	13.79	0.56	0.72
15	A'	325	325	1.98	1.75	0.75	0.86
16	A"	3095	3095	12.42	92.48	0.75	0.86
17	A"	3092	3092	46.13	104.96	0.75	0.86
18	A"	1470	1470	9.55	5.33	0.75	0.86
19	A"	1123	1123	1.18	0.50	0.75	0.86
20	A"	1052	1052	0.26	2.18	0.75	0.86
21	A"	987	987	2.71	0.73	0.75	0.86
22	A"	741	741	34.51	1.62	0.75	0.86
23	A"	303	303	13.40	0.20	0.75	0.86
24	A"	164	164	0.45	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.031	-1.320	0.000
C3	1.151	-0.400	0.000
C4	-0.848	1.375	0.000
H5	-0.303	-1.855	0.912
H6	-0.303	-1.855	-0.912
H7	2.226	-0.343	0.000
H8	-0.254	2.290	0.000
H9	-1.500	1.381	-0.877
H10	-1.500	1.381	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4989	1.2883	1.4668	2.2485	2.2485	2.2859	2.1269	2.1134	2.1134
C2	1.4989		1.4989	2.8165	1.0912	1.0912	2.4598	3.6171	3.1975	3.1975
C3	1.2883	1.4989		2.6733	2.2503	2.2503	1.0759	3.0346	3.3122	3.3122
C4	1.4668	2.8165	2.6733		3.4001	3.4001	3.5210	1.0903	1.0932	1.0932
H5	2.2485	1.0912	2.2503	3.4001		1.8235	3.0842	4.2439	3.8862	3.4503
H6	2.2485	1.0912	2.2503	3.4001	1.8235		3.0842	4.2439	3.4503	3.8862
H7	2.2859	2.4598	1.0759	3.5210	3.0842	3.0842		3.6165	4.1979	4.1979
H8	2.1269	3.6171	3.0346	1.0903	4.2439	4.2439	3.6165		1.7743	1.7743
H9	2.1134	3.1975	3.3122	1.0932	3.8862	3.4503	4.1979	1.7743		1.7541
H10	2.1134	3.1975	3.3122	1.0932	3.4503	3.8862	4.1979	1.7743	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.904	H1	C2	C6	119.658
C2	C3	C6	24.878	C2	C3	C10	72.453
C2	C6	C3	35.301	C2	C6	H4	49.504
C2	C6	H5	33.324	C3	C2	C6	119.820
C3	C6	H4	51.730	C3	C6	H5	66.098
C3	C10	H7	9.395	C3	C10	H8	65.306
C3	C10	H9	74.646	H4	C6	H5	74.446
C6	C3	C10	86.416	H7	C10	H8	58.913
H7	C10	H9	77.941	H8	C10	H9	60.376

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	0.122
2	C	-0.523
3	C	-0.031
4	C	-0.355
5	H	0.121
6	H	0.121
7	H	0.163
8	H	0.120
9	H	0.130
10	H	0.130

	x	y	z	Total
	-0.190	0.906	0.000	0.926
CHELPG
AIM
ESP

	x	y	z
x	7.561	-0.648	0.000
y	-0.648	7.948	0.000
z	0.000	0.000	5.539

<r²>	79.702
(<r²>)^1/2	8.928

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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