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	hartrees
Energy at 0K	-154.014070
Energy at 298.15K
HF Energy	-154.014070
Nuclear repulsion energy	107.125662

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'	3570	3570	38.76	48.98	0.32	0.49
2	A'	3515	3515	0.31	36.77	0.75	0.86
3	A'	3359	3359	2.71	42.51	0.15	0.25
4	A'	3338	3338	0.14	62.57	0.01	0.02
5	A'	2046	2046	2.00	21.52	0.18	0.30
6	A'	1692	1692	5.62	14.42	0.64	0.78
7	A'	1674	1674	5.79	21.45	0.72	0.83
8	A'	1568	1568	0.77	13.57	0.61	0.76
9	A'	1369	1369	1.00	4.25	0.44	0.61
10	A'	1257	1257	31.37	2.10	0.20	0.33
11	A'	1195	1195	12.96	0.11	0.39	0.56
12	A'	1080	1080	1.54	6.80	0.59	0.74
13	A'	1037	1037	9.10	12.11	0.61	0.76
14	A'	763	763	0.63	12.47	0.55	0.71
15	A'	344	344	0.70	0.83	0.71	0.83
16	A"	3495	3495	5.81	37.05	0.75	0.86
17	A"	3495	3495	2.82	39.05	0.75	0.86
18	A"	1669	1669	5.63	17.14	0.75	0.86
19	A"	1204	1204	1.32	1.29	0.75	0.86
20	A"	1151	1151	5.60	3.93	0.75	0.86
21	A"	1091	1091	3.54	8.26	0.75	0.86
22	A"	819	819	17.19	0.74	0.75	0.86
23	A"	323	323	5.97	1.17	0.75	0.86
24	A"	109	109	0.18	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.173	0.000
C2	-0.077	-1.345	0.000
C3	1.147	-0.452	0.000
C4	-0.810	1.441	0.000
H5	-0.367	-1.880	0.918
H6	-0.367	-1.880	-0.918
H7	2.235	-0.421	0.000
H8	-0.151	2.322	0.000
H9	-1.457	1.480	-0.891
H10	-1.457	1.480	0.891

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5198	1.3061	1.5048	2.2778	2.2778	2.3128	2.1549	2.1508	2.1508
C2	1.5198		1.5152	2.8811	1.1008	1.1008	2.4898	3.6682	3.2683	3.2683
C3	1.3061	1.5152		2.7226	2.2743	2.2743	1.0886	3.0630	3.3627	3.3627
C4	1.5048	2.8811	2.7226		3.4734	3.4734	3.5693	1.0999	1.1017	1.1017
H5	2.2778	1.1008	2.2743	3.4734		1.8353	3.1210	4.3062	3.9683	3.5324
H6	2.2778	1.1008	2.2743	3.4734	1.8353		3.1210	4.3062	3.5324	3.9683
H7	2.3128	2.4898	1.0886	3.5693	3.1210	3.1210		3.6363	4.2475	4.2475
H8	2.1549	3.6682	3.0630	1.0999	4.3062	4.3062	3.6363		1.7905	1.7905
H9	2.1508	3.2683	3.3627	1.1017	3.9683	3.5324	4.2475	1.7905		1.7814
H10	2.1508	3.2683	3.3627	1.1017	3.5324	3.9683	4.2475	1.7905	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.979	H1	C2	C6	119.873
C2	C3	C6	24.798	C2	C3	C10	73.340
C2	C6	C3	35.262	C2	C6	H4	49.408
C2	C6	H5	33.529	C3	C2	C6	119.941
C3	C6	H4	51.550	C3	C6	H5	66.204
C3	C10	H7	9.625	C3	C10	H8	64.776
C3	C10	H9	74.640	H4	C6	H5	74.681
C6	C3	C10	87.252	H7	C10	H8	58.160
H7	C10	H9	77.895	H8	C10	H9	60.168

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

using model chemistry: wB97X-D/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	-0.012
2	C	-0.149
3	C	-0.113
4	C	-0.229
5	H	0.061
6	H	0.061
7	H	0.098
8	H	0.093
9	H	0.094
10	H	0.094

	x	y	z	Total
	-0.087	0.793	0.000	0.798
CHELPG
AIM
ESP

	x	y	z
x	3.597	-0.430	0.000
y	-0.430	3.704	0.000
z	0.000	0.000	1.951

<r²>	80.763
(<r²>)^1/2	8.987

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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