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	hartrees
Energy at 0K	-155.871593
Energy at 298.15K
HF Energy	-155.871593
Nuclear repulsion energy	107.112305

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'	3187	3171	1.25	154.68	0.33	0.50
2	A'	3026	3010	23.86	107.92	0.69	0.81
3	A'	2949	2933	57.66	266.98	0.04	0.08
4	A'	2947	2931	67.89	119.52	0.17	0.30
5	A'	1793	1784	16.05	71.44	0.14	0.24
6	A'	1488	1481	8.70	13.27	0.45	0.62
7	A'	1447	1440	10.93	16.32	0.56	0.72
8	A'	1370	1363	0.31	16.13	0.64	0.78
9	A'	1142	1136	2.29	12.78	0.27	0.42
10	A'	1041	1036	1.92	4.83	0.14	0.24
11	A'	1021	1015	44.54	1.46	0.16	0.27
12	A'	940	935	1.99	10.57	0.25	0.39
13	A'	908	903	13.90	6.61	0.47	0.64
14	A'	641	638	0.37	15.65	0.63	0.78
15	A'	311	309	1.87	2.14	0.75	0.85
16	A"	3005	2990	52.75	126.91	0.75	0.86
17	A"	2995	2979	24.44	105.92	0.75	0.86
18	A"	1443	1436	8.87	8.71	0.75	0.86
19	A"	1089	1084	0.55	0.67	0.75	0.86
20	A"	1015	1010	0.20	1.25	0.75	0.86
21	A"	956	951	2.54	3.39	0.75	0.86
22	A"	680	677	34.66	2.01	0.75	0.86
23	A"	283	282	14.40	0.27	0.75	0.86
24	A"	158	157	0.54	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.041	-1.345	0.000
C3	1.167	-0.411	0.000
C4	-0.852	1.402	0.000
H5	-0.317	-1.884	0.921
H6	-0.317	-1.884	-0.921
H7	2.253	-0.356	0.000
H8	-0.245	2.322	0.000
H9	-1.512	1.415	-0.886
H10	-1.512	1.415	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5278	1.3097	1.4877	2.2848	2.2848	2.3161	2.1537	2.1423	2.1423
C2	1.5278		1.5265	2.8642	1.1023	1.1023	2.4971	3.6727	3.2506	3.2506
C3	1.3097	1.5265		2.7141	2.2848	2.2848	1.0866	3.0771	3.3612	3.3612
C4	1.4877	2.8642	2.7141		3.4548	3.4548	3.5678	1.1021	1.1047	1.1047
H5	2.2848	1.1023	2.2848	3.4548		1.8411	3.1280	4.3069	3.9471	3.5096
H6	2.2848	1.1023	2.2848	3.4548	1.8411		3.1280	4.3069	3.5096	3.9471
H7	2.3161	2.4971	1.0866	3.5678	3.1280	3.1280		3.6625	4.2534	4.2534
H8	2.1537	3.6727	3.0771	1.1021	4.3069	4.3069	3.6625		1.7918	1.7918
H9	2.1423	3.2506	3.3612	1.1047	3.9471	3.5096	4.2534	1.7918		1.7720
H10	2.1423	3.2506	3.3612	1.1047	3.5096	3.9471	4.2534	1.7918	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.784	H1	C2	C6	119.745
C2	C3	C6	24.737	C2	C3	C10	72.642
C2	C6	C3	35.416	C2	C6	H4	49.494
C2	C6	H5	33.370	C3	C2	C6	119.847
C3	C6	H4	51.675	C3	C6	H5	66.240
C3	C10	H7	9.410	C3	C10	H8	65.264
C3	C10	H9	74.716	H4	C6	H5	74.546
C6	C3	C10	86.497	H7	C10	H8	58.834
H7	C10	H9	77.977	H8	C10	H9	60.365

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

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

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	0.263
2	C	-0.364
3	C	-0.074
4	C	-0.681
5	H	0.127
6	H	0.127
7	H	0.113
8	H	0.160
9	H	0.164
10	H	0.164

	x	y	z	Total
	-0.218	0.896	0.000	0.922
CHELPG
AIM
ESP

	x	y	z
x	7.787	-0.677	0.000
y	-0.677	8.167	0.000
z	0.000	0.000	5.369

<r²>	82.113
(<r²>)^1/2	9.062

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

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

States and conformations

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