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	hartrees
Energy at 0K	-155.726411
Energy at 298.15K
HF Energy	-155.726411
Nuclear repulsion energy	107.528223

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'	3209	3157	1.31	122.76	0.30	0.46
2	A'	3061	3011	17.08	90.24	0.72	0.84
3	A'	2971	2922	18.25	257.25	0.01	0.01
4	A'	2967	2918	89.51	68.70	0.42	0.59
5	A'	1832	1801	10.50	53.50	0.21	0.34
6	A'	1508	1483	9.61	18.71	0.39	0.56
7	A'	1463	1438	9.62	25.63	0.69	0.81
8	A'	1381	1358	0.30	24.62	0.56	0.72
9	A'	1183	1164	0.58	4.38	0.41	0.58
10	A'	1070	1052	15.13	1.48	0.36	0.53
11	A'	1041	1024	26.03	0.18	0.72	0.84
12	A'	968	952	5.15	9.73	0.54	0.70
13	A'	921	905	12.62	9.25	0.65	0.79
14	A'	676	664	0.41	16.81	0.59	0.74
15	A'	311	306	1.87	1.59	0.74	0.85
16	A"	3028	2978	4.93	94.04	0.75	0.86
17	A"	3022	2972	72.92	100.22	0.75	0.86
18	A"	1457	1433	7.95	18.93	0.75	0.86
19	A"	1104	1085	0.24	2.92	0.75	0.86
20	A"	1025	1009	1.19	4.78	0.75	0.86
21	A"	968	952	3.29	12.58	0.75	0.86
22	A"	692	681	25.01	1.21	0.75	0.86
23	A"	289	284	10.05	1.04	0.75	0.86
24	A"	160	157	0.54	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.043	-1.333	0.000
C3	1.161	-0.420	0.000
C4	-0.843	1.398	0.000
H5	-0.327	-1.875	0.920
H6	-0.327	-1.875	-0.920
H7	2.249	-0.371	0.000
H8	-0.237	2.320	0.000
H9	-1.505	1.414	-0.886
H10	-1.505	1.414	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5170	1.3085	1.4783	2.2779	2.2779	2.3161	2.1491	2.1361	2.1361
C2	1.5170		1.5114	2.8456	1.1047	1.1047	2.4854	3.6576	3.2351	3.2351
C3	1.3085	1.5114		2.7055	2.2755	2.2755	1.0886	3.0752	3.3546	3.3546
C4	1.4783	2.8456	2.7055		3.4383	3.4383	3.5620	1.1030	1.1059	1.1059
H5	2.2779	1.1047	2.2755	3.4383		1.8402	3.1210	4.2947	3.9322	3.4931
H6	2.2779	1.1047	2.2755	3.4383	1.8402		3.1210	4.2947	3.4931	3.9322
H7	2.3161	2.4854	1.0886	3.5620	3.1210	3.1210		3.6629	4.2496	4.2496
H8	2.1491	3.6576	3.0752	1.1030	4.2947	4.2947	3.6629		1.7924	1.7924
H9	2.1361	3.2351	3.3546	1.1059	3.9322	3.4931	4.2496	1.7924		1.7716
H10	2.1361	3.2351	3.3546	1.1059	3.4931	3.9322	4.2496	1.7924	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.195	H1	C2	C6	119.823
C2	C3	C6	24.845	C2	C3	C10	72.368
C2	C6	C3	35.089	C2	C6	H4	49.391
C2	C6	H5	33.607	C3	C2	C6	120.065
C3	C6	H4	51.784	C3	C6	H5	66.150
C3	C10	H7	9.415	C3	C10	H8	65.383
C3	C10	H9	74.689	H4	C6	H5	74.479
C6	C3	C10	86.360	H7	C10	H8	58.960
H7	C10	H9	77.969	H8	C10	H9	60.383

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

using model chemistry: PBEPBEultrafine/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	0.185
2	C	-0.372
3	C	-0.181
4	C	-0.593
5	H	0.137
6	H	0.137
7	H	0.140
8	H	0.180
9	H	0.184
10	H	0.184

	x	y	z	Total
	-0.168	0.914	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	6.664	-0.577	0.000
y	-0.577	7.071	0.000
z	0.000	0.000	4.275

<r²>	80.901
(<r²>)^1/2	8.995

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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