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	hartrees
Energy at 0K	-154.829489
Energy at 298.15K
HF Energy	-154.704909
Nuclear repulsion energy	107.396016

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'	3337	3337	0.10	92.83	0.29	0.45
2	A'	3145	3145	13.83	76.94	0.73	0.84
3	A'	3121	3121	42.26	104.59	0.14	0.25
4	A'	3067	3067	17.01	138.75	0.01	0.02
5	A'	1820	1820	8.64	28.18	0.21	0.34
6	A'	1583	1583	5.16	15.07	0.44	0.61
7	A'	1571	1571	9.63	29.38	0.71	0.83
8	A'	1481	1481	1.20	19.88	0.56	0.72
9	A'	1196	1196	6.09	1.82	0.32	0.49
10	A'	1118	1118	3.44	1.28	0.28	0.43
11	A'	1086	1086	54.55	0.86	0.59	0.74
12	A'	973	973	2.21	8.55	0.72	0.84
13	A'	934	934	6.35	12.50	0.37	0.53
14	A'	629	629	0.11	15.10	0.62	0.76
15	A'	327	327	1.95	1.75	0.71	0.83
16	A"	3200	3200	42.09	75.06	0.75	0.86
17	A"	3119	3119	11.87	79.85	0.75	0.86
18	A"	1568	1568	8.56	22.67	0.75	0.86
19	A"	1147	1147	0.01	2.29	0.75	0.86
20	A"	1092	1092	3.47	4.69	0.75	0.86
21	A"	1028	1028	2.76	15.49	0.75	0.86
22	A"	765	765	39.49	1.25	0.75	0.86
23	A"	304	304	14.51	1.59	0.75	0.86
24	A"	144	144	0.42	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.092	-1.355	0.000
C3	1.147	-0.441	0.000
C4	-0.796	1.430	0.000
H5	-0.371	-1.866	0.917
H6	-0.371	-1.866	-0.917
H7	2.217	-0.405	0.000
H8	-0.146	2.308	0.000
H9	-1.443	1.469	-0.883
H10	-1.443	1.469	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5387	1.3047	1.4808	2.2733	2.2733	2.2933	2.1325	2.1260	2.1260
C2	1.5387		1.5397	2.8723	1.0861	1.0861	2.4968	3.6638	3.2525	3.2525
C3	1.3047	1.5397		2.6969	2.2755	2.2755	1.0707	3.0379	3.3366	3.3366
C4	1.4808	2.8723	2.6969		3.4469	3.4469	3.5277	1.0931	1.0954	1.0954
H5	2.2733	1.0861	2.2755	3.4469		1.8332	3.1107	4.2798	3.9379	3.5027
H6	2.2733	1.0861	2.2755	3.4469	1.8332		3.1107	4.2798	3.5027	3.9379
H7	2.2933	2.4968	1.0707	3.5277	3.1107	3.1107		3.5980	4.2055	4.2055
H8	2.1325	3.6638	3.0379	1.0931	4.2798	4.2798	3.5980		1.7797	1.7797
H9	2.1260	3.2525	3.3366	1.0954	3.9379	3.5027	4.2055	1.7797		1.7663
H10	2.1260	3.2525	3.3366	1.0954	3.5027	3.9379	4.2055	1.7797	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.152	H1	C2	C6	119.010
C2	C3	C6	24.643	C2	C3	C10	73.460
C2	C6	C3	36.237	C2	C6	H4	50.020
C2	C6	H5	32.436	C3	C2	C6	119.120
C3	C6	H4	51.404	C3	C6	H5	66.245
C3	C10	H7	9.582	C3	C10	H8	64.720
C3	C10	H9	74.652	H4	C6	H5	74.578
C6	C3	C10	86.965	H7	C10	H8	58.111
H7	C10	H9	77.878	H8	C10	H9	60.249

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

using model chemistry: B2PLYP=FULLultrafine/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	0.014
2	C	-0.347
3	C	-0.178
4	C	-0.676
5	H	0.181
6	H	0.181
7	H	0.184
8	H	0.209
9	H	0.216
10	H	0.216

	x	y	z	Total
	-0.131	0.846	0.000	0.856
CHELPG
AIM
ESP

	x	y	z
x	5.960	-0.392	-0.002
y	-0.392	6.382	-0.001
z	-0.002	-0.001	3.739

<r²>	81.318
(<r²>)^1/2	9.018

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

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