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	hartrees
Energy at 0K	-155.970147
Energy at 298.15K
HF Energy	-155.970147
Nuclear repulsion energy	107.697071

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'	3264	3174	0.34	136.69	0.30	0.46
2	A'	3115	3029	19.80	100.48	0.72	0.84
3	A'	3022	2938	27.09	247.75	0.01	0.02
4	A'	3011	2927	94.19	135.19	0.20	0.34
5	A'	1863	1812	12.79	59.18	0.21	0.35
6	A'	1506	1464	8.65	16.94	0.39	0.56
7	A'	1468	1428	8.84	20.33	0.66	0.80
8	A'	1394	1355	1.23	14.68	0.56	0.72
9	A'	1201	1168	1.04	6.86	0.48	0.65
10	A'	1086	1056	15.24	3.40	0.27	0.42
11	A'	1055	1026	19.72	0.19	0.72	0.83
12	A'	982	955	5.54	8.48	0.43	0.60
13	A'	935	909	12.87	7.71	0.60	0.75
14	A'	686	667	0.74	16.98	0.59	0.74
15	A'	317	308	1.72	1.76	0.74	0.85
16	A"	3084	2999	7.55	101.16	0.75	0.86
17	A"	3074	2990	75.73	122.38	0.75	0.86
18	A"	1465	1425	6.99	14.14	0.75	0.86
19	A"	1104	1074	0.98	2.74	0.75	0.86
20	A"	1036	1007	0.50	4.37	0.75	0.86
21	A"	980	953	2.63	7.37	0.75	0.86
22	A"	726	706	25.73	0.86	0.75	0.86
23	A"	295	287	10.06	1.00	0.75	0.86
24	A"	161	157	0.50	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.053	-1.332	0.000
C3	1.156	-0.425	0.000
C4	-0.832	1.403	0.000
H5	-0.337	-1.868	0.921
H6	-0.337	-1.868	-0.921
H7	2.241	-0.382	0.000
H8	-0.214	2.314	0.000
H9	-1.490	1.420	-0.886
H10	-1.490	1.420	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5138	1.3049	1.4787	2.2714	2.2714	2.3109	2.1443	2.1309	2.1309
C2	1.5138		1.5112	2.8441	1.1027	1.1027	2.4830	3.6500	3.2289	3.2289
C3	1.3049	1.5112		2.7007	2.2711	2.2711	1.0864	3.0628	3.3450	3.3450
C4	1.4787	2.8441	2.7007		3.4344	3.4344	3.5543	1.1006	1.1034	1.1034
H5	2.2714	1.1027	2.2711	3.4344		1.8418	3.1147	4.2843	3.9254	3.4851
H6	2.2714	1.1027	2.2711	3.4344	1.8418		3.1147	4.2843	3.4851	3.9254
H7	2.3109	2.4830	1.0864	3.5543	3.1147	3.1147		3.6471	4.2374	4.2374
H8	2.1443	3.6500	3.0628	1.1006	4.2843	4.2843	3.6471		1.7917	1.7917
H9	2.1309	3.2289	3.3450	1.1034	3.9254	3.4851	4.2374	1.7917		1.7714
H10	2.1309	3.2289	3.3450	1.1034	3.4851	3.9254	4.2374	1.7917	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.110	H1	C2	C6	119.657
C2	C3	C6	24.908	C2	C3	C10	72.458
C2	C6	C3	35.252	C2	C6	H4	49.469
C2	C6	H5	33.367	C3	C2	C6	119.840
C3	C6	H4	51.741	C3	C6	H5	66.078
C3	C10	H7	9.440	C3	C10	H8	65.249
C3	C10	H9	74.646	H4	C6	H5	74.446
C6	C3	C10	86.459	H7	C10	H8	58.808
H7	C10	H9	77.935	H8	C10	H9	60.374

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

using model chemistry: TPSSh/cc-pVDZ

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	-0.046
2	C	-0.016
3	C	-0.134
4	C	-0.015
5	H	0.026
6	H	0.026
7	H	-0.004
8	H	0.051
9	H	0.056
10	H	0.056

	x	y	z
x	6.917	-0.604	0.000
y	-0.604	7.343	0.000
z	0.000	0.000	4.493

<r²>	80.812
(<r²>)^1/2	8.990

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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