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	hartrees
Energy at 0K	-155.843555
Energy at 298.15K
HF Energy	-155.843555
Nuclear repulsion energy	107.708460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3196	0.10
2	A'	3140	3007	20.02
3	A'	3077	2947	63.14
4	A'	3041	2912	29.55
5	A'	1874	1795	10.30
6	A'	1564	1498	5.75
7	A'	1524	1460	11.26
8	A'	1455	1394	1.83
9	A'	1215	1164	4.48
10	A'	1122	1075	14.25
11	A'	1105	1058	40.16
12	A'	1002	960	2.36
13	A'	962	921	14.19
14	A'	679	651	0.53
15	A'	331	317	2.09
16	A"	3148	3014	63.60
17	A"	3108	2976	16.36
18	A"	1521	1456	11.20
19	A"	1144	1095	0.03
20	A"	1080	1034	2.95
21	A"	1008	965	3.13
22	A"	752	721	42.25
23	A"	304	291	14.71
24	A"	149	143	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.074	-1.340	0.000
C3	1.151	-0.436	0.000
C4	-0.809	1.414	0.000
H5	-0.361	-1.868	0.912
H6	-0.361	-1.868	-0.912
H7	2.226	-0.404	0.000
H8	-0.182	2.311	0.000
H9	-1.463	1.450	-0.881
H10	-1.463	1.450	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5250	1.3066	1.4722	2.2740	2.2740	2.3018	2.1352	2.1261	2.1261
C2	1.5250		1.5223	2.8496	1.0924	1.0924	2.4827	3.6522	3.2382	3.2382
C3	1.3066	1.5223		2.6944	2.2734	2.2734	1.0754	3.0527	3.3411	3.3411
C4	1.4722	2.8496	2.6944		3.4353	3.4353	3.5373	1.0949	1.0978	1.0978
H5	2.2740	1.0924	2.2734	3.4353		1.8243	3.1088	4.2811	3.9290	3.4962
H6	2.2740	1.0924	2.2734	3.4353	1.8243		3.1088	4.2811	3.4962	3.9290
H7	2.3018	2.4827	1.0754	3.5373	3.1088	3.1088		3.6286	4.2214	4.2214
H8	2.1352	3.6522	3.0527	1.0949	4.2811	4.2811	3.6286		1.7776	1.7776
H9	2.1261	3.2382	3.3411	1.0978	3.9290	3.4962	4.2214	1.7776		1.7614
H10	2.1261	3.2382	3.3411	1.0978	3.4962	3.9290	4.2214	1.7776	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.781	H1	C2	C6	119.724
C2	C3	C6	24.620	C2	C3	C10	72.882
C2	C6	C3	35.486	C2	C6	H4	49.499
C2	C6	H5	33.386	C3	C2	C6	119.895
C3	C6	H4	51.562	C3	C6	H5	66.345
C3	C10	H7	9.434	C3	C10	H8	65.085
C3	C10	H9	74.716	H4	C6	H5	74.602
C6	C3	C10	86.625	H7	C10	H8	58.625
H7	C10	H9	77.958	H8	C10	H9	60.301

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

using model chemistry: B3PW91/6-31G

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	0.058
2	C	-0.353
3	C	-0.155
4	C	-0.564
5	H	0.147
6	H	0.147
7	H	0.169
8	H	0.180
9	H	0.186
10	H	0.186

	x	y	z	Total
	-0.181	0.899	0.000	0.917
CHELPG
AIM
ESP

	x	y	z
x	6.428	-0.480	0.000
y	-0.480	6.811	0.000
z	0.000	0.000	4.094

<r²>	80.679
(<r²>)^1/2	8.982

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

using model chemistry: B3PW91/6-31G

States and conformations

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