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	hartrees
Energy at 0K	-155.866543
Energy at 298.15K
HF Energy	-155.631712
Nuclear repulsion energy	108.555160

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'	3297	3150	0.21	120.34	0.32	0.48
2	A'	3131	2991	16.63	83.44	0.71	0.83
3	A'	3062	2926	75.63	162.95	0.13	0.23
4	A'	3050	2914	24.05	206.96	0.01	0.03
5	A'	1854	1771	13.77	50.42	0.18	0.31
6	A'	1539	1470	5.56	12.49	0.33	0.50
7	A'	1499	1432	9.25	12.75	0.61	0.76
8	A'	1418	1354	0.13	6.47	0.56	0.72
9	A'	1198	1145	3.07	6.91	0.40	0.57
10	A'	1093	1045	1.77	2.84	0.13	0.23
11	A'	1070	1022	38.57	1.03	0.25	0.41
12	A'	986	942	3.73	8.72	0.29	0.45
13	A'	950	908	14.56	5.98	0.44	0.61
14	A'	678	647	0.56	14.44	0.58	0.74
15	A'	325	310	1.73	1.69	0.75	0.85
16	A"	3123	2984	45.49	100.50	0.75	0.86
17	A"	3103	2965	16.17	82.20	0.75	0.86
18	A"	1495	1428	7.84	7.82	0.75	0.86
19	A"	1131	1081	1.31	1.35	0.75	0.86
20	A"	1060	1013	0.33	2.61	0.75	0.86
21	A"	998	954	2.27	3.72	0.75	0.86
22	A"	734	701	30.60	0.75	0.75	0.86
23	A"	298	284	11.74	0.62	0.75	0.86
24	A"	164	156	0.34	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.037	-1.327	0.000
C3	1.153	-0.403	0.000
C4	-0.846	1.383	0.000
H5	-0.305	-1.856	0.910
H6	-0.305	-1.856	-0.910
H7	2.223	-0.348	0.000
H8	-0.246	2.290	0.000
H9	-1.494	1.391	-0.876
H10	-1.494	1.391	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5055	1.2911	1.4721	2.2491	2.2491	2.2845	2.1264	2.1145	2.1145
C2	1.5055		1.5069	2.8280	1.0861	1.0861	2.4636	3.6232	3.2060	3.2060
C3	1.2911	1.5069		2.6803	2.2507	2.2507	1.0717	3.0347	3.3155	3.3155
C4	1.4721	2.8280	2.6803		3.4076	3.4076	3.5232	1.0874	1.0898	1.0898
H5	2.2491	1.0861	2.2507	3.4076		1.8201	3.0816	4.2453	3.8921	3.4583
H6	2.2491	1.0861	2.2507	3.4076	1.8201		3.0816	4.2453	3.4583	3.8921
H7	2.2845	2.4636	1.0717	3.5232	3.0816	3.0816		3.6131	4.1962	4.1962
H8	2.1264	3.6232	3.0347	1.0874	4.2453	4.2453	3.6131		1.7699	1.7699
H9	2.1145	3.2060	3.3155	1.0898	3.8921	3.4583	4.1962	1.7699		1.7520
H10	2.1145	3.2060	3.3155	1.0898	3.4583	3.8921	4.1962	1.7699	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.755	H1	C2	C6	119.536
C2	C3	C6	24.818	C2	C3	C10	72.621
C2	C6	C3	35.616	C2	C6	H4	49.640
C2	C6	H5	33.084	C3	C2	C6	119.566
C3	C6	H4	51.763	C3	C6	H5	66.151
C3	C10	H7	9.391	C3	C10	H8	65.240
C3	C10	H9	74.680	H4	C6	H5	74.511
C6	C3	C10	86.505	H7	C10	H8	58.839
H7	C10	H9	77.951	H8	C10	H9	60.334

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	0.083
2	C	-0.260
3	C	-0.226
4	C	-0.285
5	H	0.097
6	H	0.097
7	H	0.145
8	H	0.116
9	H	0.117
10	H	0.117

	x	y	z	Total
	-0.151	0.872	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	7.214	-0.549	-0.002
y	-0.549	7.622	-0.001
z	-0.002	-0.001	5.035

<r²>	80.083
(<r²>)^1/2	8.949

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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