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	hartrees
Energy at 0K	-155.762206
Energy at 298.15K
HF Energy	-155.762206
Nuclear repulsion energy	108.358389

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'	3313	3151	0.19	108.65	0.30	0.46
2	A'	3155	3001	15.90	86.13	0.72	0.84
3	A'	3061	2911	17.16	245.49	0.01	0.01
4	A'	3057	2908	87.52	60.96	0.46	0.63
5	A'	1905	1811	10.92	52.76	0.21	0.35
6	A'	1557	1481	8.99	16.57	0.39	0.56
7	A'	1508	1434	9.57	23.52	0.69	0.82
8	A'	1429	1359	0.20	17.83	0.60	0.75
9	A'	1232	1172	1.05	4.95	0.45	0.62
10	A'	1117	1063	18.01	2.06	0.30	0.46
11	A'	1090	1037	23.70	0.18	0.71	0.83
12	A'	1003	954	7.37	9.62	0.50	0.67
13	A'	958	911	13.73	8.42	0.63	0.78
14	A'	707	672	0.56	16.09	0.58	0.74
15	A'	324	308	1.85	1.32	0.74	0.85
16	A"	3124	2971	6.41	88.73	0.75	0.86
17	A"	3116	2963	70.09	97.35	0.75	0.86
18	A"	1504	1430	8.51	17.94	0.75	0.86
19	A"	1142	1086	0.49	2.64	0.75	0.86
20	A"	1065	1013	1.20	5.35	0.75	0.86
21	A"	1001	952	3.16	11.53	0.75	0.86
22	A"	736	700	28.92	1.14	0.75	0.86
23	A"	302	287	10.75	1.23	0.75	0.86
24	A"	161	153	0.51	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.033	-1.323	0.000
C3	1.155	-0.408	0.000
C4	-0.848	1.383	0.000
H5	-0.310	-1.863	0.913
H6	-0.310	-1.863	-0.913
H7	2.233	-0.355	0.000
H8	-0.251	2.300	0.000
H9	-1.503	1.393	-0.880
H10	-1.503	1.393	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5031	1.2957	1.4723	2.2585	2.2585	2.2964	2.1350	2.1224	2.1224
C2	1.5031		1.4993	2.8264	1.0961	1.0961	2.4644	3.6296	3.2111	3.2111
C3	1.2957	1.4993		2.6869	2.2574	2.2574	1.0799	3.0508	3.3286	3.3286
C4	1.4723	2.8264	2.6869		3.4144	3.4144	3.5377	1.0943	1.0970	1.0970
H5	2.2585	1.0961	2.2574	3.4144		1.8256	3.0948	4.2620	3.9032	3.4672
H6	2.2585	1.0961	2.2574	3.4144	1.8256		3.0948	4.2620	3.4672	3.9032
H7	2.2964	2.4644	1.0799	3.5377	3.0948	3.0948		3.6355	4.2174	4.2174
H8	2.1350	3.6296	3.0508	1.0943	4.2620	4.2620	3.6355		1.7792	1.7792
H9	2.1224	3.2111	3.3286	1.0970	3.9032	3.4672	4.2174	1.7792		1.7603
H10	2.1224	3.2111	3.3286	1.0970	3.4672	3.9032	4.2174	1.7792	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.130	H1	C2	C6	119.849
C2	C3	C6	24.848	C2	C3	C10	72.412
C2	C6	C3	35.084	C2	C6	H4	49.400
C2	C6	H5	33.613	C3	C2	C6	120.068
C3	C6	H4	51.792	C3	C6	H5	66.149
C3	C10	H7	9.390	C3	C10	H8	65.363
C3	C10	H9	74.667	H4	C6	H5	74.494
C6	C3	C10	86.412	H7	C10	H8	58.973
H7	C10	H9	77.954	H8	C10	H9	60.351

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

using model chemistry: HSEh1PBE/6-31G*

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	0.160
2	C	-0.389
3	C	-0.206
4	C	-0.612
5	H	0.149
6	H	0.149
7	H	0.166
8	H	0.192
9	H	0.195
10	H	0.195

	x	y	z	Total
	-0.146	0.899	0.000	0.910
CHELPG
AIM
ESP

	x	y	z
x	6.476	-0.512	0.000
y	-0.512	6.798	0.000
z	0.000	0.000	4.188

<r²>	79.898
(<r²>)^1/2	8.939

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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