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	hartrees
Energy at 0K	-155.743587
Energy at 298.15K
HF Energy	-155.743587
Nuclear repulsion energy	107.327149

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'	3199	3180	0.45	144.92	0.29	0.45
2	A'	3053	3035	16.15	94.32	0.71	0.83
3	A'	2957	2939	27.49	428.54	0.01	0.02
4	A'	2956	2938	88.30	58.43	0.74	0.85
5	A'	1815	1804	14.94	85.19	0.12	0.22
6	A'	1459	1450	5.56	10.98	0.32	0.49
7	A'	1403	1394	11.18	12.86	0.47	0.64
8	A'	1329	1321	0.39	11.31	0.48	0.64
9	A'	1160	1153	1.37	9.80	0.42	0.59
10	A'	1040	1034	9.40	7.31	0.16	0.28
11	A'	1013	1007	23.32	0.94	0.50	0.67
12	A'	953	948	9.46	6.54	0.18	0.31
13	A'	900	895	12.85	3.76	0.57	0.73
14	A'	663	658	0.81	15.61	0.59	0.74
15	A'	311	309	1.85	2.14	0.75	0.86
16	A"	3023	3005	22.08	120.71	0.75	0.86
17	A"	3020	3002	44.15	117.15	0.75	0.86
18	A"	1398	1389	8.49	5.99	0.75	0.86
19	A"	1070	1064	1.15	0.52	0.75	0.86
20	A"	996	989	0.01	1.90	0.75	0.86
21	A"	941	936	2.50	0.62	0.75	0.86
22	A"	655	651	31.99	1.33	0.75	0.86
23	A"	277	275	13.35	0.16	0.75	0.86
24	A"	165	164	0.36	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.066	-1.335	0.000
C3	1.158	-0.433	0.000
C4	-0.822	1.411	0.000
H5	-0.353	-1.871	0.925
H6	-0.353	-1.871	-0.925
H7	2.249	-0.400	0.000
H8	-0.195	2.321	0.000
H9	-1.484	1.434	-0.889
H10	-1.484	1.434	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5199	1.3118	1.4778	2.2802	2.2802	2.3235	2.1468	2.1346	2.1346
C2	1.5199		1.5204	2.8487	1.1066	1.1066	2.4969	3.6588	3.2356	3.2356
C3	1.3118	1.5204		2.7061	2.2815	2.2815	1.0917	3.0685	3.3550	3.3550
C4	1.4778	2.8487	2.7061		3.4420	3.4420	3.5657	1.1057	1.1083	1.1083
H5	2.2802	1.1066	2.2815	3.4420		1.8497	3.1289	4.2958	3.9357	3.4931
H6	2.2802	1.1066	2.2815	3.4420	1.8497		3.1289	4.2958	3.4931	3.9357
H7	2.3235	2.4969	1.0917	3.5657	3.1289	3.1289		3.6573	4.2532	4.2532
H8	2.1468	3.6588	3.0685	1.1057	4.2958	4.2958	3.6573		1.8002	1.8002
H9	2.1346	3.2356	3.3550	1.1083	3.9357	3.4931	4.2532	1.8002		1.7775
H10	2.1346	3.2356	3.3550	1.1083	3.4931	3.9357	4.2532	1.8002	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.122	H1	C2	C6	119.656
C2	C3	C6	24.910	C2	C3	C10	72.319
C2	C6	C3	35.357	C2	C6	H4	49.406
C2	C6	H5	33.306	C3	C2	C6	119.733
C3	C6	H4	51.721	C3	C6	H5	66.085
C3	C10	H7	9.423	C3	C10	H8	65.125
C3	C10	H9	74.639	H4	C6	H5	74.413
C6	C3	C10	86.362	H7	C10	H8	58.703
H7	C10	H9	77.939	H8	C10	H9	60.416

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

using model chemistry: PBEPBE/aug-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	0.287
2	C	0.873
3	C	0.569
4	C	0.221
5	H	-0.488
6	H	-0.488
7	H	-0.664
8	H	-0.130
9	H	-0.089
10	H	-0.089

	x	y	z	Total
	-0.179	0.924	0.000	0.941
CHELPG
AIM
ESP

	x	y	z
x	8.150	-0.672	0.000
y	-0.672	8.690	0.000
z	0.000	0.000	5.933

<r²>	81.555
(<r²>)^1/2	9.031

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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