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	hartrees
Energy at 0K	-154.095018
Energy at 298.15K
HF Energy	-154.095018
Nuclear repulsion energy	106.776167

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'	3522	3522	28.66	54.74	0.32	0.49
2	A'	3475	3475	0.15	39.23	0.75	0.86
3	A'	3319	3319	5.63	47.66	0.14	0.24
4	A'	3302	3302	0.32	68.96	0.01	0.03
5	A'	2006	2006	2.04	21.63	0.17	0.29
6	A'	1682	1682	8.52	15.28	0.62	0.77
7	A'	1669	1669	4.63	23.28	0.70	0.82
8	A'	1553	1553	2.47	16.94	0.58	0.74
9	A'	1356	1356	0.55	3.92	0.39	0.56
10	A'	1239	1239	29.66	1.59	0.20	0.33
11	A'	1172	1172	11.63	0.13	0.41	0.58
12	A'	1066	1066	1.11	7.06	0.61	0.76
13	A'	1028	1028	7.93	12.58	0.63	0.77
14	A'	751	751	0.66	12.10	0.55	0.71
15	A'	340	340	0.71	0.91	0.71	0.83
16	A"	3451	3451	1.87	42.21	0.75	0.86
17	A"	3451	3451	10.01	39.41	0.75	0.86
18	A"	1663	1663	4.40	17.61	0.75	0.86
19	A"	1191	1191	1.96	1.35	0.75	0.86
20	A"	1133	1133	3.94	4.11	0.75	0.86
21	A"	1083	1083	3.52	8.19	0.75	0.86
22	A"	790	790	16.65	0.73	0.75	0.86
23	A"	317	317	5.98	1.05	0.75	0.86
24	A"	112	112	0.18	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.173	0.000
C2	-0.091	-1.348	0.000
C3	1.146	-0.468	0.000
C4	-0.796	1.455	0.000
H5	-0.389	-1.881	0.920
H6	-0.389	-1.881	-0.920
H7	2.238	-0.448	0.000
H8	-0.125	2.331	0.000
H9	-1.445	1.504	-0.893
H10	-1.445	1.504	0.893

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5245	1.3130	1.5087	2.2846	2.2846	2.3226	2.1612	2.1579	2.1579
C2	1.5245		1.5180	2.8908	1.1040	1.1040	2.4965	3.6795	3.2814	3.2814
C3	1.3130	1.5180		2.7327	2.2801	2.2801	1.0922	3.0739	3.3763	3.3763
C4	1.5087	2.8908	2.7327		3.4848	3.4848	3.5813	1.1030	1.1051	1.1051
H5	2.2846	1.1040	2.2801	3.4848		1.8395	3.1303	4.3196	3.9827	3.5465
H6	2.2846	1.1040	2.2801	3.4848	1.8395		3.1303	4.3196	3.5465	3.9827
H7	2.3226	2.4965	1.0922	3.5813	3.1303	3.1303		3.6481	4.2631	4.2631
H8	2.1612	3.6795	3.0739	1.1030	4.3196	4.3196	3.6481		1.7954	1.7954
H9	2.1579	3.2814	3.3763	1.1051	3.9827	3.5465	4.2631	1.7954		1.7855
H10	2.1579	3.2814	3.3763	1.1051	3.5465	3.9827	4.2631	1.7954	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.133	H1	C2	C6	119.869
C2	C3	C6	24.793	C2	C3	C10	73.358
C2	C6	C3	35.211	C2	C6	H4	49.413
C2	C6	H5	33.583	C3	C2	C6	119.996
C3	C6	H4	51.580	C3	C6	H5	66.211
C3	C10	H7	9.639	C3	C10	H8	64.738
C3	C10	H9	74.668	H4	C6	H5	74.697
C6	C3	C10	87.260	H7	C10	H8	58.100
H7	C10	H9	77.912	H8	C10	H9	60.183

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

using model chemistry: TPSSh/STO-3G

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	-0.017
2	C	-0.134
3	C	-0.106
4	C	-0.207
5	H	0.055
6	H	0.055
7	H	0.091
8	H	0.087
9	H	0.088
10	H	0.088

	x	y	z	Total
	-0.092	0.787	0.000	0.792
CHELPG
AIM
ESP

	x	y	z
x	3.643	-0.455	0.000
y	-0.455	3.804	0.000
z	0.000	0.000	1.984

<r²>	81.260
(<r²>)^1/2	9.014

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

using model chemistry: TPSSh/STO-3G

States and conformations

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