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	hartrees
Energy at 0K	-155.079419
Energy at 298.15K
HF Energy	-155.079419
Nuclear repulsion energy	107.552249

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'	3316	3199	0.17	92.52	0.29	0.45
2	A'	3117	3008	15.04	81.56	0.71	0.83
3	A'	3081	2973	48.68	111.12	0.14	0.25
4	A'	3039	2932	18.63	151.05	0.02	0.04
5	A'	1839	1775	8.74	39.94	0.21	0.34
6	A'	1564	1509	5.11	15.83	0.44	0.61
7	A'	1549	1495	10.42	30.20	0.71	0.83
8	A'	1463	1411	1.65	24.38	0.54	0.71
9	A'	1185	1143	5.34	2.58	0.36	0.53
10	A'	1103	1065	5.46	1.38	0.33	0.50
11	A'	1072	1034	52.96	0.80	0.56	0.72
12	A'	968	934	1.65	8.20	0.69	0.82
13	A'	936	903	9.07	12.10	0.45	0.62
14	A'	637	614	0.19	15.61	0.61	0.76
15	A'	322	311	2.10	1.68	0.72	0.84
16	A"	3155	3044	46.90	79.47	0.75	0.86
17	A"	3085	2976	12.22	85.78	0.75	0.86
18	A"	1547	1493	9.17	22.61	0.75	0.86
19	A"	1136	1097	0.02	2.66	0.75	0.86
20	A"	1083	1045	4.31	5.17	0.75	0.86
21	A"	1014	978	3.21	14.89	0.75	0.86
22	A"	775	748	38.48	1.27	0.75	0.86
23	A"	307	297	14.54	1.53	0.75	0.86
24	A"	148	143	0.45	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.182	0.000
C2	-0.072	-1.351	0.000
C3	1.151	-0.425	0.000
C4	-0.814	1.415	0.000
H5	-0.348	-1.869	0.918
H6	-0.348	-1.869	-0.918
H7	2.222	-0.380	0.000
H8	-0.182	2.309	0.000
H9	-1.465	1.443	-0.883
H10	-1.465	1.443	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5343	1.3009	1.4781	2.2729	2.2729	2.2918	2.1352	2.1255	2.1255
C2	1.5343		1.5338	2.8641	1.0891	1.0891	2.4910	3.6617	3.2444	3.2444
C3	1.3009	1.5338		2.6923	2.2741	2.2741	1.0721	3.0417	3.3336	3.3336
C4	1.4781	2.8641	2.6923		3.4413	3.4413	3.5272	1.0948	1.0977	1.0977
H5	2.2729	1.0891	2.2741	3.4413		1.8354	3.1083	4.2804	3.9314	3.4948
H6	2.2729	1.0891	2.2741	3.4413	1.8354		3.1083	4.2804	3.4948	3.9314
H7	2.2918	2.4910	1.0721	3.5272	3.1083	3.1083		3.6069	4.2070	4.2070
H8	2.1352	3.6617	3.0417	1.0948	4.2804	4.2804	3.6069		1.7827	1.7827
H9	2.1255	3.2444	3.3336	1.0977	3.9314	3.4948	4.2070	1.7827		1.7666
H10	2.1255	3.2444	3.3336	1.0977	3.4948	3.9314	4.2070	1.7827	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.178	H1	C2	C6	119.114
C2	C3	C6	24.696	C2	C3	C10	73.295
C2	C6	C3	36.043	C2	C6	H4	49.924
C2	C6	H5	32.580	C3	C2	C6	119.261
C3	C6	H4	51.395	C3	C6	H5	66.200
C3	C10	H7	9.525	C3	C10	H8	64.915
C3	C10	H9	74.635	H4	C6	H5	74.534
C6	C3	C10	86.868	H7	C10	H8	58.368
H7	C10	H9	77.880	H8	C10	H9	60.297

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

using model chemistry: B3LYP/3-21G

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	0.030
2	C	-0.346
3	C	-0.171
4	C	-0.692
5	H	0.180
6	H	0.180
7	H	0.173
8	H	0.210
9	H	0.218
10	H	0.218

	x	y	z	Total
	-0.166	0.878	0.000	0.894
CHELPG
AIM
ESP	0.885	0.232	0.001	0.915

	x	y	z
x	6.073	-0.466	0.000
y	-0.466	6.492	0.000
z	0.000	0.000	3.773

<r²>	80.970
(<r²>)^1/2	8.998

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

using model chemistry: B3LYP/3-21G

States and conformations

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