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	hartrees
Energy at 0K	-153.764552
Energy at 298.15K
HF Energy	-153.682789
Nuclear repulsion energy	106.758046

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'	3565	3565	27.04	52.53	0.32	0.48
2	A'	3519	3519	0.06	36.27	0.75	0.86
3	A'	3363	3363	4.26	42.84	0.14	0.24
4	A'	3341	3341	0.68	59.37	0.01	0.01
5	A'	1993	1993	2.79	14.35	0.17	0.29
6	A'	1698	1698	7.33	13.93	0.64	0.78
7	A'	1690	1690	3.65	22.29	0.71	0.83
8	A'	1578	1578	2.36	12.73	0.63	0.77
9	A'	1366	1366	1.13	3.39	0.39	0.56
10	A'	1254	1254	26.15	1.70	0.16	0.28
11	A'	1196	1196	11.34	0.09	0.46	0.63
12	A'	1078	1078	1.01	6.95	0.59	0.74
13	A'	1043	1043	7.44	12.17	0.59	0.75
14	A'	756	756	0.81	12.19	0.55	0.71
15	A'	345	345	0.52	0.87	0.70	0.83
16	A"	3500	3500	0.05	38.68	0.75	0.86
17	A"	3499	3499	10.89	36.77	0.75	0.86
18	A"	1685	1685	4.24	17.23	0.75	0.86
19	A"	1206	1206	1.81	1.15	0.75	0.86
20	A"	1151	1151	4.70	3.33	0.75	0.86
21	A"	1099	1099	2.85	8.99	0.75	0.86
22	A"	802	802	15.21	0.72	0.75	0.86
23	A"	319	319	5.14	1.09	0.75	0.86
24	A"	111	111	0.14	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.172	0.000
C2	-0.094	-1.349	0.000
C3	1.146	-0.472	0.000
C4	-0.794	1.459	0.000
H5	-0.392	-1.880	0.918
H6	-0.392	-1.880	-0.918
H7	2.236	-0.456	0.000
H8	-0.121	2.330	0.000
H9	-1.441	1.511	-0.891
H10	-1.441	1.511	0.891

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5241	1.3146	1.5114	2.2819	2.2819	2.3223	2.1613	2.1592	2.1592
C2	1.5241		1.5188	2.8933	1.1017	1.1017	2.4949	3.6792	3.2843	3.2843
C3	1.3146	1.5188		2.7365	2.2783	2.2783	1.0897	3.0752	3.3789	3.3789
C4	1.5114	2.8933	2.7365		3.4853	3.4853	3.5836	1.1010	1.1026	1.1026
H5	2.2819	1.1017	2.2783	3.4853		1.8365	3.1264	4.3172	3.9836	3.5491
H6	2.2819	1.1017	2.2783	3.4853	1.8365		3.1264	4.3172	3.5491	3.9836
H7	2.3223	2.4949	1.0897	3.5836	3.1264	3.1264		3.6492	4.2637	4.2637
H8	2.1613	3.6792	3.0752	1.1010	4.3172	4.3172	3.6492		1.7908	1.7908
H9	2.1592	3.2843	3.3789	1.1026	3.9836	3.5491	4.2637	1.7908		1.7824
H10	2.1592	3.2843	3.3789	1.1026	3.5491	3.9836	4.2637	1.7908	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.193	H1	C2	C6	119.833
C2	C3	C6	24.773	C2	C3	C10	73.372
C2	C6	C3	35.289	C2	C6	H4	49.475
C2	C6	H5	33.539	C3	C2	C6	119.939
C3	C6	H4	51.670	C3	C6	H5	66.232
C3	C10	H7	9.614	C3	C10	H8	64.725
C3	C10	H9	74.707	H4	C6	H5	74.724
C6	C3	C10	87.252	H7	C10	H8	58.103
H7	C10	H9	77.935	H8	C10	H9	60.154

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	-0.011
2	C	-0.132
3	C	-0.103
4	C	-0.206
5	H	0.053
6	H	0.053
7	H	0.090
8	H	0.085
9	H	0.086
10	H	0.086

	x	y	z	Total
	-0.058	0.756	0.000	0.758
CHELPG
AIM
ESP

	x	y	z
x	3.540	-0.399	-0.000
y	-0.399	3.688	-0.000
z	-0.000	-0.000	1.950

<r²>	81.373
(<r²>)^1/2	9.021

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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