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	hartrees
Energy at 0K	-155.909985
Energy at 298.15K
HF Energy	-155.909985
Nuclear repulsion energy	106.790305

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'	3320	3192	0.61	91.75	0.30	0.46
2	A'	3136	3014	27.34	75.48	0.73	0.84
3	A'	3075	2956	74.26	130.50	0.15	0.26
4	A'	3031	2914	32.27	198.68	0.01	0.03
5	A'	1840	1769	14.78	54.90	0.16	0.28
6	A'	1530	1471	2.80	10.73	0.51	0.68
7	A'	1509	1450	14.49	19.60	0.64	0.78
8	A'	1437	1381	4.46	9.31	0.66	0.80
9	A'	1186	1140	11.52	6.05	0.38	0.56
10	A'	1099	1056	26.60	2.20	0.26	0.41
11	A'	1072	1030	43.19	4.74	0.26	0.41
12	A'	974	936	2.22	13.92	0.32	0.49
13	A'	942	906	16.09	10.70	0.45	0.62
14	A'	646	621	0.64	18.19	0.63	0.77
15	A'	324	312	2.83	1.51	0.74	0.85
16	A"	3160	3038	61.85	71.50	0.75	0.86
17	A"	3106	2986	24.46	75.31	0.75	0.86
18	A"	1504	1446	15.02	13.48	0.75	0.86
19	A"	1111	1068	0.10	0.68	0.75	0.86
20	A"	1053	1012	1.86	4.01	0.75	0.86
21	A"	988	950	3.89	11.28	0.75	0.86
22	A"	749	720	54.23	3.64	0.75	0.86
23	A"	309	297	19.82	1.82	0.75	0.86
24	A"	144	138	0.31	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	-0.072	-1.357	0.000
C3	1.166	-0.430	0.000
C4	-0.824	1.423	0.000
H5	-0.351	-1.885	0.915
H6	-0.351	-1.885	-0.915
H7	2.242	-0.391	0.000
H8	-0.199	2.324	0.000
H9	-1.477	1.451	-0.883
H10	-1.477	1.451	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5448	1.3182	1.4862	2.2917	2.2917	2.3150	2.1468	2.1359	2.1359
C2	1.5448		1.5466	2.8797	1.0928	1.0928	2.5076	3.6828	3.2615	3.2615
C3	1.3182	1.5466		2.7186	2.2927	2.2927	1.0770	3.0730	3.3617	3.3617
C4	1.4862	2.8797	2.7186		3.4649	3.4649	3.5624	1.0964	1.0990	1.0990
H5	2.2917	1.0928	2.2927	3.4649		1.8298	3.1295	4.3101	3.9537	3.5212
H6	2.2917	1.0928	2.2927	3.4649	1.8298		3.1295	4.3101	3.5212	3.9537
H7	2.3150	2.5076	1.0770	3.5624	3.1295	3.1295		3.6508	4.2432	4.2432
H8	2.1468	3.6828	3.0730	1.0964	4.3101	4.3101	3.6508		1.7822	1.7822
H9	2.1359	3.2615	3.3617	1.0990	3.9537	3.5212	4.2432	1.7822		1.7668
H10	2.1359	3.2615	3.3617	1.0990	3.5212	3.9537	4.2432	1.7822	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.480	H1	C2	C6	119.674
C2	C3	C6	24.478	C2	C3	C10	72.911
C2	C6	C3	35.904	C2	C6	H4	49.608
C2	C6	H5	33.151	C3	C2	C6	119.618
C3	C6	H4	51.588	C3	C6	H5	66.481
C3	C10	H7	9.397	C3	C10	H8	65.159
C3	C10	H9	74.765	H4	C6	H5	74.690
C6	C3	C10	86.557	H7	C10	H8	58.721
H7	C10	H9	77.984	H8	C10	H9	60.286

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

using model chemistry: B3LYP/SDD

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	0.205
2	C	-0.475
3	C	-0.355
4	C	-0.696
5	H	0.201
6	H	0.201
7	H	0.256
8	H	0.221
9	H	0.221
10	H	0.221

	x	y	z	Total
	-0.314	0.851	0.000	0.907
CHELPG
AIM
ESP

	x	y	z
x	6.596	-0.547	0.000
y	-0.547	6.908	0.000
z	0.000	0.000	4.131

<r²>	81.853
(<r²>)^1/2	9.047

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

using model chemistry: B3LYP/SDD

States and conformations

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