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	hartrees
Energy at 0K	-154.883305
Energy at 298.15K
HF Energy	-154.883305
Nuclear repulsion energy	107.807115

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'	3343	3209	0.81	86.96	0.29	0.44
2	A'	3148	3021	10.76	79.54	0.72	0.84
3	A'	3102	2977	44.31	110.29	0.14	0.25
4	A'	3056	2933	14.91	153.15	0.02	0.04
5	A'	1859	1785	8.49	42.47	0.21	0.35
6	A'	1560	1498	4.15	14.95	0.44	0.61
7	A'	1543	1481	12.29	29.20	0.71	0.83
8	A'	1458	1400	4.14	22.39	0.56	0.72
9	A'	1201	1152	5.49	3.55	0.47	0.64
10	A'	1113	1069	10.49	1.25	0.35	0.51
11	A'	1085	1041	54.04	0.69	0.37	0.54
12	A'	987	948	0.12	8.52	0.58	0.73
13	A'	952	913	13.36	10.68	0.50	0.67
14	A'	660	633	0.49	15.25	0.61	0.76
15	A'	325	312	2.57	1.42	0.73	0.84
16	A"	3180	3052	41.28	78.42	0.75	0.86
17	A"	3115	2989	8.18	84.96	0.75	0.86
18	A"	1542	1480	11.35	21.76	0.75	0.86
19	A"	1138	1093	0.10	3.08	0.75	0.86
20	A"	1086	1042	4.53	6.20	0.75	0.86
21	A"	1019	978	4.45	13.20	0.75	0.86
22	A"	786	755	42.99	1.29	0.75	0.86
23	A"	314	301	16.86	1.54	0.75	0.86
24	A"	150	144	0.52	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.074	-1.343	0.000
C3	1.149	-0.428	0.000
C4	-0.810	1.411	0.000
H5	-0.353	-1.858	0.919
H6	-0.353	-1.858	-0.919
H7	2.221	-0.389	0.000
H8	-0.178	2.304	0.000
H9	-1.462	1.436	-0.884
H10	-1.462	1.436	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5277	1.3015	1.4711	2.2661	2.2661	2.2931	2.1292	2.1187	2.1187
C2	1.5277		1.5278	2.8504	1.0898	1.0898	2.4856	3.6492	3.2297	3.2297
C3	1.3015	1.5278		2.6871	2.2687	2.2687	1.0723	3.0378	3.3278	3.3278
C4	1.4711	2.8504	2.6871		3.4263	3.4263	3.5248	1.0950	1.0982	1.0982
H5	2.2661	1.0898	2.2687	3.4263		1.8379	3.1031	4.2667	3.9156	3.4762
H6	2.2661	1.0898	2.2687	3.4263	1.8379		3.1031	4.2667	3.4762	3.9156
H7	2.2931	2.4856	1.0723	3.5248	3.1031	3.1031		3.6065	4.2038	4.2038
H8	2.1292	3.6492	3.0378	1.0950	4.2667	4.2667	3.6065		1.7842	1.7842
H9	2.1187	3.2297	3.3278	1.0982	3.9156	3.4762	4.2038	1.7842		1.7673
H10	2.1187	3.2297	3.3278	1.0982	3.4762	3.9156	4.2038	1.7842	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.420	H1	C2	C6	118.986
C2	C3	C6	24.787	C2	C3	C10	72.974
C2	C6	C3	35.999	C2	C6	H4	49.983
C2	C6	H5	32.516	C3	C2	C6	119.213
C3	C6	H4	51.557	C3	C6	H5	66.106
C3	C10	H7	9.481	C3	C10	H8	64.945
C3	C10	H9	74.601	H4	C6	H5	74.442
C6	C3	C10	86.625	H7	C10	H8	58.451
H7	C10	H9	77.866	H8	C10	H9	60.314

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

using model chemistry: PBE1PBE/3-21G*

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	0.008
2	C	-0.395
3	C	-0.194
4	C	-0.770
5	H	0.208
6	H	0.208
7	H	0.207
8	H	0.238
9	H	0.246
10	H	0.246

	x	y	z	Total
	-0.188	0.878	0.000	0.898
CHELPG
AIM
ESP

	x	y	z
x	6.065	-0.472	0.000
y	-0.472	6.458	0.000
z	0.000	0.000	3.774

<r²>	80.522
(<r²>)^1/2	8.973

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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