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	hartrees
Energy at 0K	-154.885619
Energy at 298.15K
HF Energy	-154.885619
Nuclear repulsion energy	108.530830

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'	3436	3134	1.03	95.97	0.31	0.47
2	A'	3251	2965	26.59	77.70	0.73	0.84
3	A'	3167	2889	25.21	282.69	0.00	0.00
4	A'	3167	2888	110.15	95.90	0.26	0.41
5	A'	1996	1820	21.37	83.74	0.10	0.19
6	A'	1629	1486	4.88	7.80	0.31	0.48
7	A'	1580	1441	8.54	8.97	0.55	0.71
8	A'	1509	1376	0.46	2.26	0.71	0.83
9	A'	1281	1169	5.15	8.16	0.51	0.67
10	A'	1179	1075	11.74	7.73	0.10	0.18
11	A'	1166	1063	29.14	1.31	0.42	0.59
12	A'	1047	955	6.68	10.63	0.17	0.29
13	A'	1020	930	17.46	7.63	0.27	0.42
14	A'	726	662	0.68	16.09	0.50	0.67
15	A'	345	314	1.71	1.48	0.74	0.85
16	A"	3231	2946	6.87	72.12	0.75	0.86
17	A"	3226	2942	80.08	119.17	0.75	0.86
18	A"	1577	1438	7.82	5.22	0.75	0.86
19	A"	1195	1090	2.39	0.76	0.75	0.86
20	A"	1132	1032	0.42	2.36	0.75	0.86
21	A"	1055	963	1.48	1.39	0.75	0.86
22	A"	808	737	43.70	2.96	0.75	0.86
23	A"	326	297	14.29	0.64	0.75	0.86
24	A"	176	160	0.32	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.173	0.000
C2	-0.018	-1.329	0.000
C3	1.155	-0.387	0.000
C4	-0.866	1.378	0.000
H5	-0.282	-1.867	0.909
H6	-0.282	-1.867	-0.909
H7	2.225	-0.316	0.000
H8	-0.269	2.288	0.000
H9	-1.510	1.376	-0.880
H10	-1.510	1.376	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5019	1.2834	1.4833	2.2510	2.2510	2.2779	2.1318	2.1213	2.1213
C2	1.5019		1.5033	2.8361	1.0889	1.0889	2.4607	3.6253	3.2118	3.2118
C3	1.2834	1.5033		2.6827	2.2536	2.2536	1.0727	3.0303	3.3138	3.3138
C4	1.4833	2.8361	2.6827		3.4195	3.4195	3.5240	1.0885	1.0903	1.0903
H5	2.2510	1.0889	2.2536	3.4195		1.8181	3.0849	4.2529	3.9016	3.4675
H6	2.2510	1.0889	2.2536	3.4195	1.8181		3.0849	4.2529	3.4675	3.9016
H7	2.2779	2.4607	1.0727	3.5240	3.0849	3.0849		3.6050	4.1931	4.1931
H8	2.1318	3.6253	3.0303	1.0885	4.2529	4.2529	3.6050		1.7735	1.7735
H9	2.1213	3.2118	3.3138	1.0903	3.9016	3.4675	4.1931	1.7735		1.7596
H10	2.1213	3.2118	3.3138	1.0903	3.4675	3.9016	4.1931	1.7735	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.563	H1	C2	C6	119.797
C2	C3	C6	24.761	C2	C3	C10	72.923
C2	C6	C3	35.324	C2	C6	H4	49.513
C2	C6	H5	33.405	C3	C2	C6	119.915
C3	C6	H4	51.593	C3	C6	H5	66.210
C3	C10	H7	9.456	C3	C10	H8	65.127
C3	C10	H9	74.604	H4	C6	H5	74.583
C6	C3	C10	86.785	H7	C10	H8	58.681
H7	C10	H9	77.888	H8	C10	H9	60.258

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

using model chemistry: HF/daug-cc-pVDZ

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	-1.945
2	C	1.275
3	C	1.578
4	C	0.658
5	H	-0.502
6	H	-0.502
7	H	-0.442
8	H	-0.164
9	H	0.022
10	H	0.022

	x	y	z	Total
	-0.158	0.906	0.000	0.920
CHELPG
AIM
ESP

	x	y	z
x	7.423	-0.523	0.000
y	-0.523	7.657	0.000
z	0.000	0.000	5.494

<r²>	80.287
(<r²>)^1/2	8.960

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

using model chemistry: HF/daug-cc-pVDZ

States and conformations

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