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	hartrees
Energy at 0K	-155.733953
Energy at 298.15K
HF Energy	-155.733953
Nuclear repulsion energy	107.294817

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'	3197	3179	0.29	141.18	0.30	0.46
2	A'	3058	3040	13.88	100.75	0.72	0.84
3	A'	2958	2941	22.74	262.49	0.01	0.03
4	A'	2948	2930	83.04	137.32	0.20	0.33
5	A'	1827	1816	12.39	64.08	0.21	0.35
6	A'	1443	1435	7.05	18.11	0.39	0.56
7	A'	1399	1391	10.15	21.35	0.65	0.79
8	A'	1332	1325	0.46	19.64	0.54	0.70
9	A'	1169	1162	0.78	6.84	0.51	0.68
10	A'	1047	1041	14.64	3.76	0.35	0.51
11	A'	1013	1007	19.51	0.16	0.69	0.82
12	A'	955	949	7.41	7.01	0.45	0.62
13	A'	897	892	13.29	7.31	0.64	0.78
14	A'	669	665	0.84	17.39	0.61	0.76
15	A'	310	308	1.88	1.98	0.75	0.86
16	A"	3023	3005	2.74	104.13	0.75	0.86
17	A"	3014	2997	65.87	121.02	0.75	0.86
18	A"	1394	1386	8.26	14.48	0.75	0.86
19	A"	1067	1061	0.34	3.27	0.75	0.86
20	A"	997	991	0.65	4.85	0.75	0.86
21	A"	943	938	3.44	7.01	0.75	0.86
22	A"	692	688	22.54	0.89	0.75	0.86
23	A"	286	285	9.76	0.80	0.75	0.86
24	A"	163	162	0.60	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.184	0.000
C2	-0.057	-1.334	0.000
C3	1.161	-0.429	0.000
C4	-0.830	1.405	0.000
H5	-0.345	-1.873	0.927
H6	-0.345	-1.873	-0.927
H7	2.254	-0.391	0.000
H8	-0.213	2.326	0.000
H9	-1.496	1.425	-0.889
H10	-1.496	1.425	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5191	1.3125	1.4766	2.2822	2.2822	2.3261	2.1524	2.1375	2.1375
C2	1.5191		1.5177	2.8462	1.1104	1.1104	2.4964	3.6631	3.2362	3.2362
C3	1.3125	1.5177		2.7066	2.2830	2.2830	1.0939	3.0780	3.3594	3.3594
C4	1.4766	2.8462	2.7066		3.4409	3.4409	3.5687	1.1080	1.1111	1.1111
H5	2.2822	1.1104	2.2830	3.4409		1.8549	3.1322	4.3016	3.9369	3.4931
H6	2.2822	1.1104	2.2830	3.4409	1.8549		3.1322	4.3016	3.4931	3.9369
H7	2.3261	2.4964	1.0939	3.5687	3.1322	3.1322		3.6694	4.2603	4.2603
H8	2.1524	3.6631	3.0780	1.1080	4.3016	4.3016	3.6694		1.8021	1.8021
H9	2.1375	3.2362	3.3594	1.1111	3.9369	3.4931	4.2603	1.8021		1.7778
H10	2.1375	3.2362	3.3594	1.1111	3.4931	3.9369	4.2603	1.8021	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.214	H1	C2	C6	119.634
C2	C3	C6	24.959	C2	C3	C10	72.209
C2	C6	C3	35.224	C2	C6	H4	49.407
C2	C6	H5	33.357	C3	C2	C6	119.816
C3	C6	H4	51.752	C3	C6	H5	66.031
C3	C10	H7	9.407	C3	C10	H8	65.301
C3	C10	H9	74.657	H4	C6	H5	74.364
C6	C3	C10	86.268	H7	C10	H8	58.892
H7	C10	H9	77.957	H8	C10	H9	60.446

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

using model chemistry: PBEPBE/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	-0.012
2	C	-0.027
3	C	-0.122
4	C	-0.027
5	H	0.022
6	H	0.022
7	H	-0.019
8	H	0.051
9	H	0.056
10	H	0.056

	x	y	z	Total
	-0.183	0.956	0.000	0.974
CHELPG
AIM
ESP

	x	y	z
x	7.083	-0.655	0.000
y	-0.655	7.542	0.000
z	0.000	0.000	4.585

<r²>	81.287
(<r²>)^1/2	9.016

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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