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	hartrees
Energy at 0K	-155.919857
Energy at 298.15K
HF Energy	-155.919857
Nuclear repulsion energy	107.696430

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'	3176	3176	0.64	144.95	0.30	0.46
2	A'	3011	3011	21.23	99.22	0.68	0.81
3	A'	2945	2945	73.73	290.71	0.06	0.11
4	A'	2941	2941	46.20	186.02	0.07	0.13
5	A'	1791	1791	15.51	79.49	0.12	0.21
6	A'	1485	1485	6.30	12.36	0.28	0.44
7	A'	1445	1445	10.11	12.89	0.48	0.65
8	A'	1370	1370	0.29	11.52	0.43	0.60
9	A'	1140	1140	2.21	9.32	0.37	0.54
10	A'	1045	1045	1.22	2.99	0.08	0.16
11	A'	1017	1017	38.76	1.98	0.31	0.47
12	A'	939	939	1.22	8.41	0.22	0.35
13	A'	910	910	13.61	5.59	0.42	0.59
14	A'	640	640	0.36	15.18	0.59	0.74
15	A'	315	315	1.68	2.35	0.75	0.86
16	A"	2998	2998	51.86	137.41	0.75	0.86
17	A"	2979	2979	18.97	99.22	0.75	0.86
18	A"	1441	1441	7.41	6.11	0.75	0.86
19	A"	1090	1090	1.35	0.63	0.75	0.86
20	A"	1020	1020	0.21	1.37	0.75	0.86
21	A"	960	960	2.21	0.81	0.75	0.86
22	A"	697	697	31.64	1.46	0.75	0.86
23	A"	288	288	12.53	0.16	0.75	0.86
24	A"	160	160	0.35	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.038	-1.340	0.000
C3	1.160	-0.404	0.000
C4	-0.849	1.393	0.000
H5	-0.310	-1.875	0.917
H6	-0.310	-1.875	-0.917
H7	2.240	-0.344	0.000
H8	-0.247	2.310	0.000
H9	-1.506	1.405	-0.882
H10	-1.506	1.405	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5203	1.2989	1.4810	2.2715	2.2715	2.3003	2.1441	2.1324	2.1324
C2	1.5203		1.5205	2.8511	1.0959	1.0959	2.4860	3.6556	3.2356	3.2356
C3	1.2989	1.5205		2.6959	2.2729	2.2729	1.0812	3.0567	3.3406	3.3406
C4	1.4810	2.8511	2.6959		3.4372	3.4372	3.5442	1.0967	1.0994	1.0994
H5	2.2715	1.0959	2.2729	3.4372		1.8338	3.1120	4.2846	3.9278	3.4920
H6	2.2715	1.0959	2.2729	3.4372	1.8338		3.1120	4.2846	3.4920	3.9278
H7	2.3003	2.4860	1.0812	3.5442	3.1120	3.1120		3.6369	4.2272	4.2272
H8	2.1441	3.6556	3.0567	1.0967	4.2846	4.2846	3.6369		1.7835	1.7835
H9	2.1324	3.2356	3.3406	1.0994	3.9278	3.4920	4.2272	1.7835		1.7634
H10	2.1324	3.2356	3.3406	1.0994	3.4920	3.9278	4.2272	1.7835	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.572	H1	C2	C6	119.630
C2	C3	C6	24.750	C2	C3	C10	72.809
C2	C6	C3	35.515	C2	C6	H4	49.560
C2	C6	H5	33.207	C3	C2	C6	119.735
C3	C6	H4	51.567	C3	C6	H5	66.208
C3	C10	H7	9.446	C3	C10	H8	65.208
C3	C10	H9	74.697	H4	C6	H5	74.529
C6	C3	C10	86.610	H7	C10	H8	58.745
H7	C10	H9	77.961	H8	C10	H9	60.372

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

using model chemistry: BLYP/daug-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	1.724
2	C	-1.276
3	C	-1.422
4	C	0.104
5	H	-0.037
6	H	-0.037
7	H	0.349
8	H	0.174
9	H	0.210
10	H	0.210

	x	y	z	Total
	-0.186	0.902	0.000	0.921
CHELPG
AIM
ESP

	x	y	z
x	8.161	-0.642	0.000
y	-0.642	8.646	0.000
z	0.000	0.000	5.957

<r²>	81.362
(<r²>)^1/2	9.020

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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