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	hartrees
Energy at 0K	-155.848719
Energy at 298.15K
HF Energy	-155.848719
Nuclear repulsion energy	107.833828

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'	3222	3222	2.38	126.87	0.30	0.46
2	A'	3070	3070	23.68	92.16	0.72	0.84
3	A'	2978	2978	26.84	233.25	0.01	0.02
4	A'	2968	2968	104.48	104.24	0.24	0.38
5	A'	1841	1841	11.22	53.94	0.21	0.34
6	A'	1516	1516	11.40	18.78	0.38	0.55
7	A'	1466	1466	7.96	24.66	0.69	0.82
8	A'	1384	1384	0.70	22.58	0.56	0.72
9	A'	1185	1185	0.51	4.39	0.41	0.58
10	A'	1074	1074	15.94	1.44	0.31	0.48
11	A'	1051	1051	23.37	0.15	0.70	0.82
12	A'	969	969	3.67	10.16	0.54	0.70
13	A'	928	928	11.92	9.57	0.63	0.77
14	A'	681	681	0.31	16.69	0.58	0.73
15	A'	312	312	1.67	1.58	0.74	0.85
16	A"	3037	3037	13.93	95.69	0.75	0.86
17	A"	3024	3024	83.75	104.48	0.75	0.86
18	A"	1461	1461	6.28	18.40	0.75	0.86
19	A"	1111	1111	0.76	2.95	0.75	0.86
20	A"	1030	1030	0.71	5.07	0.75	0.86
21	A"	974	974	2.90	11.93	0.75	0.86
22	A"	696	696	24.41	1.17	0.75	0.86
23	A"	284	284	9.39	1.13	0.75	0.86
24	A"	160	160	0.50	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.032	-1.329	0.000
C3	1.163	-0.409	0.000
C4	-0.855	1.389	0.000
H5	-0.311	-1.870	0.916
H6	-0.311	-1.870	-0.916
H7	2.245	-0.354	0.000
H8	-0.257	2.310	0.000
H9	-1.512	1.396	-0.883
H10	-1.512	1.396	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5103	1.3043	1.4793	2.2678	2.2678	2.3078	2.1441	2.1309	2.1309
C2	1.5103		1.5074	2.8392	1.1003	1.1003	2.4762	3.6455	3.2238	3.2238
C3	1.3043	1.5074		2.7024	2.2684	2.2684	1.0833	3.0678	3.3456	3.3456
C4	1.4793	2.8392	2.7024		3.4281	3.4281	3.5559	1.0979	1.1008	1.1008
H5	2.2678	1.1003	2.2684	3.4281		1.8327	3.1095	4.2792	3.9169	3.4793
H6	2.2678	1.1003	2.2684	3.4281	1.8327		3.1095	4.2792	3.4793	3.9169
H7	2.3078	2.4762	1.0833	3.5559	3.1095	3.1095		3.6550	4.2375	4.2375
H8	2.1441	3.6455	3.0678	1.0979	4.2792	4.2792	3.6550		1.7860	1.7860
H9	2.1309	3.2238	3.3456	1.1008	3.9169	3.4793	4.2375	1.7860		1.7656
H10	2.1309	3.2238	3.3456	1.1008	3.4793	3.9169	4.2375	1.7860	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.216	H1	C2	C6	119.800
C2	C3	C6	24.817	C2	C3	C10	72.265
C2	C6	C3	35.102	C2	C6	H4	49.477
C2	C6	H5	33.607	C3	C2	C6	120.081
C3	C6	H4	51.910	C3	C6	H5	66.173
C3	C10	H7	9.367	C3	C10	H8	65.417
C3	C10	H9	74.700	H4	C6	H5	74.496
C6	C3	C10	86.235	H7	C10	H8	59.038
H7	C10	H9	77.975	H8	C10	H9	60.376

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

using model chemistry: B97D3/6-31G**

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	0.128
2	C	-0.255
3	C	-0.139
4	C	-0.414
5	H	0.090
6	H	0.090
7	H	0.097
8	H	0.131
9	H	0.135
10	H	0.135

	x	y	z	Total
	-0.176	0.910	0.000	0.926
CHELPG
AIM
ESP

	x	y	z
x	6.727	-0.568	0.000
y	-0.568	7.083	0.000
z	0.000	0.000	4.326

<r²>	80.531
(<r²>)^1/2	8.974

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

using model chemistry: B97D3/6-31G**

States and conformations

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