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	hartrees
Energy at 0K	-155.863387
Energy at 298.15K
HF Energy	-155.863387
Nuclear repulsion energy	107.228636

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'	3189	3165	1.72	128.09	0.30	0.46
2	A'	3034	3010	22.30	91.43	0.72	0.84
3	A'	2953	2931	21.15	254.61	0.01	0.01
4	A'	2949	2926	93.42	71.94	0.37	0.54
5	A'	1808	1794	10.72	50.51	0.20	0.34
6	A'	1502	1490	10.78	19.25	0.38	0.56
7	A'	1458	1447	7.45	25.67	0.69	0.82
8	A'	1379	1369	1.10	24.74	0.55	0.71
9	A'	1156	1147	0.82	4.03	0.33	0.49
10	A'	1056	1048	8.51	0.93	0.32	0.49
11	A'	1034	1026	30.71	0.11	0.74	0.85
12	A'	947	940	1.38	9.88	0.52	0.68
13	A'	920	912	10.78	11.34	0.64	0.78
14	A'	651	646	0.08	17.53	0.59	0.74
15	A'	311	308	1.51	1.82	0.74	0.85
16	A"	3005	2982	53.94	97.48	0.75	0.86
17	A"	3002	2978	33.73	95.62	0.75	0.86
18	A"	1453	1442	5.72	19.19	0.75	0.86
19	A"	1096	1087	0.53	2.94	0.75	0.86
20	A"	1022	1014	1.05	3.96	0.75	0.86
21	A"	965	957	2.50	13.40	0.75	0.86
22	A"	699	694	21.70	1.36	0.75	0.86
23	A"	289	287	8.37	1.15	0.75	0.86
24	A"	159	158	0.46	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.039	-1.343	0.000
C3	1.165	-0.413	0.000
C4	-0.850	1.402	0.000
H5	-0.318	-1.885	0.919
H6	-0.318	-1.885	-0.919
H7	2.250	-0.356	0.000
H8	-0.246	2.322	0.000
H9	-1.510	1.417	-0.885
H10	-1.510	1.417	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5260	1.3082	1.4863	2.2845	2.2845	2.3132	2.1538	2.1420	2.1420
C2	1.5260		1.5210	2.8620	1.1025	1.1025	2.4922	3.6710	3.2504	3.2504
C3	1.3082	1.5210		2.7118	2.2821	2.2821	1.0864	3.0776	3.3598	3.3598
C4	1.4863	2.8620	2.7118		3.4537	3.4537	3.5636	1.1015	1.1042	1.1042
H5	2.2845	1.1025	2.2821	3.4537		1.8374	3.1262	4.3069	3.9467	3.5106
H6	2.2845	1.1025	2.2821	3.4537	1.8374		3.1262	4.3069	3.5106	3.9467
H7	2.3132	2.4922	1.0864	3.5636	3.1262	3.1262		3.6606	4.2502	4.2502
H8	2.1538	3.6710	3.0776	1.1015	4.3069	4.3069	3.6606		1.7897	1.7897
H9	2.1420	3.2504	3.3598	1.1042	3.9467	3.5106	4.2502	1.7897		1.7701
H10	2.1420	3.2504	3.3598	1.1042	3.5106	3.9467	4.2502	1.7897	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.853	H1	C2	C6	119.855
C2	C3	C6	24.720	C2	C3	C10	72.714
C2	C6	C3	35.233	C2	C6	H4	49.431
C2	C6	H5	33.560	C3	C2	C6	120.047
C3	C6	H4	51.642	C3	C6	H5	66.261
C3	C10	H7	9.448	C3	C10	H8	65.329
C3	C10	H9	74.727	H4	C6	H5	74.573
C6	C3	C10	86.561	H7	C10	H8	58.859
H7	C10	H9	77.981	H8	C10	H9	60.360

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

using model chemistry: BLYP/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	0.157
2	C	-0.228
3	C	-0.115
4	C	-0.367
5	H	0.072
6	H	0.072
7	H	0.066
8	H	0.111
9	H	0.116
10	H	0.116

	x	y	z	Total
	-0.170	0.912	0.000	0.928
CHELPG
AIM
ESP

	x	y	z
x	6.746	-0.572	0.000
y	-0.572	7.147	0.000
z	0.000	0.000	4.321

<r²>	81.434
(<r²>)^1/2	9.024

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

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

States and conformations

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