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	hartrees
Energy at 0K	-155.734899
Energy at 298.15K
HF Energy	-155.734899
Nuclear repulsion energy	107.575433

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'	3211	3167	0.56	122.94	0.30	0.46
2	A'	3065	3023	15.66	89.45	0.72	0.84
3	A'	2970	2930	17.60	252.86	0.01	0.02
4	A'	2966	2925	86.68	81.44	0.32	0.49
5	A'	1830	1805	10.72	54.87	0.21	0.34
6	A'	1493	1473	9.36	18.58	0.39	0.56
7	A'	1444	1424	9.13	24.89	0.69	0.81
8	A'	1362	1344	0.31	23.81	0.56	0.72
9	A'	1179	1162	0.60	4.66	0.43	0.60
10	A'	1063	1049	16.27	1.51	0.34	0.50
11	A'	1038	1024	23.53	0.14	0.68	0.81
12	A'	964	951	5.60	9.60	0.52	0.68
13	A'	919	906	11.60	9.32	0.67	0.80
14	A'	675	665	0.41	17.08	0.59	0.74
15	A'	312	308	1.90	1.62	0.74	0.85
16	A"	3032	2990	4.51	93.27	0.75	0.86
17	A"	3025	2984	69.26	99.51	0.75	0.86
18	A"	1439	1419	7.52	18.39	0.75	0.86
19	A"	1094	1079	0.34	3.04	0.75	0.86
20	A"	1017	1003	0.83	5.67	0.75	0.86
21	A"	961	948	3.55	11.15	0.75	0.86
22	A"	694	685	24.30	1.23	0.75	0.86
23	A"	289	285	9.95	1.06	0.75	0.86
24	A"	160	158	0.56	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.184	0.000
C2	-0.044	-1.333	0.000
C3	1.161	-0.419	0.000
C4	-0.842	1.398	0.000
H5	-0.328	-1.873	0.920
H6	-0.328	-1.873	-0.920
H7	2.247	-0.373	0.000
H8	-0.236	2.318	0.000
H9	-1.503	1.412	-0.885
H10	-1.503	1.412	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5168	1.3084	1.4774	2.2763	2.2763	2.3152	2.1471	2.1335	2.1335
C2	1.5168		1.5123	2.8443	1.1035	1.1035	2.4846	3.6552	3.2319	3.2319
C3	1.3084	1.5123		2.7045	2.2748	2.2748	1.0872	3.0730	3.3521	3.3521
C4	1.4774	2.8443	2.7045		3.4359	3.4359	3.5606	1.1016	1.1045	1.1045
H5	2.2763	1.1035	2.2748	3.4359		1.8392	3.1188	4.2911	3.9280	3.4893
H6	2.2763	1.1035	2.2748	3.4359	1.8392		3.1188	4.2911	3.4893	3.9280
H7	2.3152	2.4846	1.0872	3.5606	3.1188	3.1188		3.6612	4.2467	4.2467
H8	2.1471	3.6552	3.0730	1.1016	4.2911	4.2911	3.6612		1.7910	1.7910
H9	2.1335	3.2319	3.3521	1.1045	3.9280	3.4893	4.2467	1.7910		1.7695
H10	2.1335	3.2319	3.3521	1.1045	3.4893	3.9280	4.2467	1.7910	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.183	H1	C2	C6	119.790
C2	C3	C6	24.838	C2	C3	C10	72.326
C2	C6	C3	35.144	C2	C6	H4	49.418
C2	C6	H5	33.559	C3	C2	C6	120.018
C3	C6	H4	51.804	C3	C6	H5	66.155
C3	C10	H7	9.391	C3	C10	H8	65.388
C3	C10	H9	74.696	H4	C6	H5	74.476
C6	C3	C10	86.309	H7	C10	H8	58.986
H7	C10	H9	77.975	H8	C10	H9	60.396

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

using model chemistry: PBEPBE/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	0.141
2	C	-0.283
3	C	-0.139
4	C	-0.453
5	H	0.100
6	H	0.100
7	H	0.100
8	H	0.141
9	H	0.146
10	H	0.146

	x	y	z	Total
	-0.186	0.924	0.000	0.942
CHELPG
AIM
ESP

	x	y	z
x	6.736	-0.587	0.000
y	-0.587	7.135	0.000
z	0.000	0.000	4.334

<r²>	80.816
(<r²>)^1/2	8.990

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

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

States and conformations

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