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	hartrees
Energy at 0K	-155.777974
Energy at 298.15K
HF Energy	-155.777974
Nuclear repulsion energy	108.119821

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'	3295	3170	0.46	124.28	0.29	0.45
2	A'	3143	3025	15.27	84.29	0.72	0.84
3	A'	3043	2928	18.43	344.47	0.01	0.01
4	A'	3040	2925	93.47	95.04	0.31	0.48
5	A'	1887	1816	15.32	81.87	0.12	0.21
6	A'	1509	1452	4.82	9.55	0.33	0.50
7	A'	1452	1397	10.97	11.16	0.49	0.65
8	A'	1378	1326	0.32	7.43	0.52	0.69
9	A'	1209	1163	1.99	9.12	0.44	0.61
10	A'	1090	1049	12.35	8.57	0.16	0.28
11	A'	1061	1021	20.84	0.54	0.63	0.78
12	A'	988	950	11.56	6.75	0.16	0.28
13	A'	938	903	13.36	3.68	0.53	0.69
14	A'	694	668	1.10	14.93	0.56	0.72
15	A'	322	309	1.87	1.78	0.75	0.86
16	A"	3113	2996	0.94	83.64	0.75	0.86
17	A"	3108	2990	63.10	129.07	0.75	0.86
18	A"	1447	1393	9.00	5.54	0.75	0.86
19	A"	1108	1066	1.26	0.52	0.75	0.86
20	A"	1036	997	0.07	2.25	0.75	0.86
21	A"	975	938	2.47	0.71	0.75	0.86
22	A"	703	676	34.58	1.53	0.75	0.86
23	A"	293	282	13.64	0.25	0.75	0.86
24	A"	167	161	0.37	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.054	-1.326	0.000
C3	1.152	-0.422	0.000
C4	-0.829	1.396	0.000
H5	-0.336	-1.860	0.918
H6	-0.336	-1.860	-0.918
H7	2.235	-0.381	0.000
H8	-0.211	2.303	0.000
H9	-1.484	1.413	-0.883
H10	-1.484	1.413	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5067	1.2998	1.4719	2.2621	2.2621	2.3043	2.1339	2.1218	2.1218
C2	1.5067		1.5074	2.8302	1.0988	1.0988	2.4763	3.6326	3.2131	3.2131
C3	1.2998	1.5074		2.6887	2.2639	2.2639	1.0836	3.0470	3.3308	3.3308
C4	1.4719	2.8302	2.6887		3.4191	3.4191	3.5419	1.0975	1.1000	1.1000
H5	2.2621	1.0988	2.2639	3.4191		1.8357	3.1046	4.2654	3.9082	3.4685
H6	2.2621	1.0988	2.2639	3.4191	1.8357		3.1046	4.2654	3.4685	3.9082
H7	2.3043	2.4763	1.0836	3.5419	3.1046	3.1046		3.6316	4.2223	4.2223
H8	2.1339	3.6326	3.0470	1.0975	4.2654	4.2654	3.6316		1.7874	1.7874
H9	2.1218	3.2131	3.3308	1.1000	3.9082	3.4685	4.2223	1.7874		1.7669
H10	2.1218	3.2131	3.3308	1.1000	3.4685	3.9082	4.2223	1.7874	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.091	H1	C2	C6	119.682
C2	C3	C6	24.912	C2	C3	C10	72.364
C2	C6	C3	35.300	C2	C6	H4	49.424
C2	C6	H5	33.348	C3	C2	C6	119.788
C3	C6	H4	51.739	C3	C6	H5	66.081
C3	C10	H7	9.421	C3	C10	H8	65.146
C3	C10	H9	74.619	H4	C6	H5	74.428
C6	C3	C10	86.407	H7	C10	H8	58.733
H7	C10	H9	77.923	H8	C10	H9	60.379

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

using model chemistry: HSEh1PBE/aug-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	0.090
2	C	0.757
3	C	0.477
4	C	0.152
5	H	-0.390
6	H	-0.390
7	H	-0.568
8	H	-0.071
9	H	-0.029
10	H	-0.029

	x	y	z	Total
	-0.168	0.917	0.000	0.932
CHELPG
AIM
ESP

	x	y	z
x	7.777	-0.617	0.000
y	-0.617	8.208	0.000
z	0.000	0.000	5.703

<r²>	80.466
(<r²>)^1/2	8.970

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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