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	hartrees
Energy at 0K	-155.909863
Energy at 298.15K
HF Energy	-155.909863
Nuclear repulsion energy	106.798499

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'	3319	3190	0.63	91.87	0.30	0.46
2	A'	3136	3014	27.23	75.57	0.73	0.84
3	A'	3074	2955	74.02	130.67	0.15	0.26
4	A'	3031	2913	32.06	198.75	0.01	0.03
5	A'	1841	1770	14.74	54.93	0.16	0.28
6	A'	1530	1471	2.75	10.73	0.51	0.68
7	A'	1509	1451	14.54	19.65	0.64	0.78
8	A'	1437	1381	4.51	9.38	0.66	0.80
9	A'	1186	1140	11.49	6.06	0.39	0.56
10	A'	1099	1056	26.81	2.19	0.26	0.42
11	A'	1072	1030	43.33	4.73	0.26	0.41
12	A'	974	937	2.21	13.85	0.33	0.49
13	A'	943	906	16.14	10.70	0.45	0.62
14	A'	646	621	0.64	18.26	0.63	0.77
15	A'	324	312	2.82	1.52	0.74	0.85
16	A"	3160	3037	61.91	71.70	0.75	0.86
17	A"	3106	2986	24.55	75.53	0.75	0.86
18	A"	1505	1446	14.98	13.46	0.75	0.86
19	A"	1112	1069	0.10	0.71	0.75	0.86
20	A"	1054	1013	1.89	4.05	0.75	0.86
21	A"	988	950	3.91	11.34	0.75	0.86
22	A"	749	720	54.12	3.65	0.75	0.86
23	A"	309	297	19.89	1.86	0.75	0.86
24	A"	144	138	0.31	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	-0.073	-1.357	0.000
C3	1.165	-0.430	0.000
C4	-0.823	1.423	0.000
H5	-0.352	-1.885	0.915
H6	-0.352	-1.885	-0.915
H7	2.241	-0.392	0.000
H8	-0.198	2.324	0.000
H9	-1.477	1.451	-0.883
H10	-1.477	1.451	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5446	1.3180	1.4861	2.2915	2.2915	2.3148	2.1466	2.1358	2.1358
C2	1.5446		1.5464	2.8795	1.0928	1.0928	2.5075	3.6825	3.2614	3.2614
C3	1.3180	1.5464		2.7183	2.2925	2.2925	1.0771	3.0726	3.3614	3.3614
C4	1.4861	2.8795	2.7183		3.4648	3.4648	3.5620	1.0964	1.0990	1.0990
H5	2.2915	1.0928	2.2925	3.4648		1.8298	3.1293	4.3098	3.9537	3.5212
H6	2.2915	1.0928	2.2925	3.4648	1.8298		3.1293	4.3098	3.5212	3.9537
H7	2.3148	2.5075	1.0771	3.5620	3.1293	3.1293		3.6502	4.2429	4.2429
H8	2.1466	3.6825	3.0726	1.0964	4.3098	4.3098	3.6502		1.7822	1.7822
H9	2.1358	3.2614	3.3614	1.0990	3.9537	3.5212	4.2429	1.7822		1.7668
H10	2.1358	3.2614	3.3614	1.0990	3.5212	3.9537	4.2429	1.7822	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.480	H1	C2	C6	119.673
C2	C3	C6	24.480	C2	C3	C10	72.918
C2	C6	C3	35.903	C2	C6	H4	49.605
C2	C6	H5	33.150	C3	C2	C6	119.617
C3	C6	H4	51.582	C3	C6	H5	66.480
C3	C10	H7	9.400	C3	C10	H8	65.152
C3	C10	H9	74.764	H4	C6	H5	74.689
C6	C3	C10	86.566	H7	C10	H8	58.712
H7	C10	H9	77.983	H8	C10	H9	60.287

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

using model chemistry: B3LYP/LANL2DZ

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	0.208
2	C	-0.478
3	C	-0.355
4	C	-0.701
5	H	0.202
6	H	0.202
7	H	0.255
8	H	0.222
9	H	0.222
10	H	0.222

	x	y	z	Total
	-0.314	0.853	0.000	0.909
CHELPG
AIM
ESP

	x	y	z
x	6.583	-0.542	0.000
y	-0.542	6.897	0.000
z	0.000	0.000	4.111

<r²>	81.837
(<r²>)^1/2	9.046

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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