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	hartrees
Energy at 0K	-155.739683
Energy at 298.15K
HF Energy	-155.739683
Nuclear repulsion energy	107.764300

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'	3215	3182	0.37	118.79	0.30	0.46
2	A'	3055	3023	14.35	84.57	0.72	0.84
3	A'	2962	2932	18.68	274.41	0.01	0.02
4	A'	2960	2929	82.45	47.88	0.66	0.80
5	A'	1826	1807	11.02	54.73	0.19	0.32
6	A'	1478	1463	8.19	17.19	0.39	0.56
7	A'	1431	1416	8.90	21.64	0.67	0.80
8	A'	1350	1336	0.36	21.44	0.52	0.68
9	A'	1172	1160	0.62	4.86	0.39	0.56
10	A'	1062	1051	16.17	1.82	0.30	0.46
11	A'	1031	1020	19.68	0.11	0.75	0.86
12	A'	962	952	5.30	8.81	0.46	0.63
13	A'	922	912	11.66	8.51	0.63	0.78
14	A'	675	668	0.43	16.44	0.56	0.72
15	A'	313	310	1.73	1.80	0.74	0.85
16	A"	3022	2991	5.89	87.44	0.75	0.86
17	A"	3020	2989	57.93	93.35	0.75	0.86
18	A"	1425	1411	6.67	15.20	0.75	0.86
19	A"	1089	1077	0.75	2.35	0.75	0.86
20	A"	1014	1003	0.74	4.56	0.75	0.86
21	A"	959	949	3.23	8.35	0.75	0.86
22	A"	713	706	22.61	0.93	0.75	0.86
23	A"	297	294	8.63	0.68	0.75	0.86
24	A"	164	162	0.46	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.041	-1.331	0.000
C3	1.160	-0.414	0.000
C4	-0.843	1.392	0.000
H5	-0.321	-1.871	0.919
H6	-0.321	-1.871	-0.919
H7	2.243	-0.363	0.000
H8	-0.241	2.314	0.000
H9	-1.505	1.406	-0.884
H10	-1.505	1.406	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5147	1.3045	1.4740	2.2730	2.2730	2.3086	2.1449	2.1313	2.1313
C2	1.5147		1.5107	2.8387	1.1022	1.1022	2.4808	3.6509	3.2273	3.2273
C3	1.3045	1.5107		2.6971	2.2715	2.2715	1.0846	3.0672	3.3461	3.3461
C4	1.4740	2.8387	2.6971		3.4296	3.4296	3.5505	1.1015	1.1045	1.1045
H5	2.2730	1.1022	2.2715	3.4296		1.8386	3.1137	4.2855	3.9227	3.4839
H6	2.2730	1.1022	2.2715	3.4296	1.8386		3.1137	4.2855	3.4839	3.9227
H7	2.3086	2.4808	1.0846	3.5505	3.1137	3.1137		3.6523	4.2380	4.2380
H8	2.1449	3.6509	3.0672	1.1015	4.2855	4.2855	3.6523		1.7904	1.7904
H9	2.1313	3.2273	3.3461	1.1045	3.9227	3.4839	4.2380	1.7904		1.7679
H10	2.1313	3.2273	3.3461	1.1045	3.4839	3.9227	4.2380	1.7904	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.086	H1	C2	C6	119.755
C2	C3	C6	24.862	C2	C3	C10	72.363
C2	C6	C3	35.185	C2	C6	H4	49.413
C2	C6	H5	33.485	C3	C2	C6	119.952
C3	C6	H4	51.742	C3	C6	H5	66.127
C3	C10	H7	9.401	C3	C10	H8	65.367
C3	C10	H9	74.682	H4	C6	H5	74.452
C6	C3	C10	86.349	H7	C10	H8	58.953
H7	C10	H9	77.961	H8	C10	H9	60.414

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.317
2	C	-0.357
3	C	-0.196
4	C	-0.541
5	H	0.098
6	H	0.098
7	H	0.132
8	H	0.145
9	H	0.152
10	H	0.152

	x	y	z	Total
	-0.162	0.942	0.000	0.956
CHELPG
AIM
ESP

	x	y	z
x	6.828	-0.629	0.000
y	-0.629	7.281	0.000
z	0.000	0.000	4.555

<r²>	80.580
(<r²>)^1/2	8.977

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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