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	hartrees
Energy at 0K	-155.953526
Energy at 298.15K
HF Energy	-155.953526
Nuclear repulsion energy	108.047427

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'	3281	3152	0.22	113.55	0.30	0.46
2	A'	3119	2997	19.14	86.82	0.72	0.84
3	A'	3033	2914	18.52	234.69	0.01	0.01
4	A'	3029	2910	88.64	74.32	0.33	0.50
5	A'	1877	1804	11.05	50.82	0.21	0.34
6	A'	1543	1483	9.50	17.17	0.39	0.56
7	A'	1495	1436	7.86	23.61	0.70	0.82
8	A'	1417	1362	0.43	18.45	0.58	0.74
9	A'	1202	1155	1.24	4.57	0.40	0.57
10	A'	1096	1053	11.30	1.30	0.25	0.41
11	A'	1078	1036	29.19	0.06	0.57	0.73
12	A'	984	945	3.53	9.98	0.49	0.66
13	A'	952	915	11.86	10.08	0.64	0.78
14	A'	683	656	0.22	16.84	0.59	0.74
15	A'	321	309	1.57	1.53	0.73	0.85
16	A"	3089	2968	0.26	86.97	0.75	0.86
17	A"	3087	2966	81.42	98.20	0.75	0.86
18	A"	1490	1432	6.70	18.06	0.75	0.86
19	A"	1129	1085	0.70	2.68	0.75	0.86
20	A"	1055	1014	1.09	4.63	0.75	0.86
21	A"	993	954	2.62	12.12	0.75	0.86
22	A"	734	705	25.30	1.21	0.75	0.86
23	A"	300	288	9.24	1.27	0.75	0.86
24	A"	160	154	0.46	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.031	-1.331	0.000
C3	1.158	-0.404	0.000
C4	-0.852	1.387	0.000
H5	-0.306	-1.871	0.912
H6	-0.306	-1.871	-0.912
H7	2.235	-0.345	0.000
H8	-0.255	2.304	0.000
H9	-1.507	1.397	-0.880
H10	-1.507	1.397	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5114	1.2970	1.4783	2.2657	2.2657	2.2960	2.1396	2.1277	2.1277
C2	1.5114		1.5080	2.8402	1.0953	1.0953	2.4722	3.6423	3.2245	3.2245
C3	1.2970	1.5080		2.6931	2.2648	2.2648	1.0790	3.0548	3.3348	3.3348
C4	1.4783	2.8402	2.6931		3.4280	3.4280	3.5404	1.0941	1.0966	1.0966
H5	2.2657	1.0953	2.2648	3.4280		1.8247	3.1024	4.2743	3.9165	3.4823
H6	2.2657	1.0953	2.2648	3.4280	1.8247		3.1024	4.2743	3.4823	3.9165
H7	2.2960	2.4722	1.0790	3.5404	3.1024	3.1024		3.6354	4.2203	4.2203
H8	2.1396	3.6423	3.0548	1.0941	4.2743	4.2743	3.6354		1.7785	1.7785
H9	2.1277	3.2245	3.3348	1.0966	3.9165	3.4823	4.2203	1.7785		1.7602
H10	2.1277	3.2245	3.3348	1.0966	3.4823	3.9165	4.2203	1.7785	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.877	H1	C2	C6	119.875
C2	C3	C6	24.739	C2	C3	C10	72.661
C2	C6	C3	35.181	C2	C6	H4	49.430
C2	C6	H5	33.594	C3	C2	C6	120.080
C3	C6	H4	51.681	C3	C6	H5	66.244
C3	C10	H7	9.428	C3	C10	H8	65.323
C3	C10	H9	74.698	H4	C6	H5	74.565
C6	C3	C10	86.539	H7	C10	H8	58.882
H7	C10	H9	77.963	H8	C10	H9	60.340

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

using model chemistry: B3LYPultrafine/6-31G**

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	0.137
2	C	-0.249
3	C	-0.137
4	C	-0.394
5	H	0.084
6	H	0.084
7	H	0.093
8	H	0.125
9	H	0.129
10	H	0.129

	x	y	z	Total
	-0.157	0.907	0.000	0.921
CHELPG
AIM
ESP

	x	y	z
x	6.572	-0.519	0.000
y	-0.519	6.899	0.000
z	0.000	0.000	4.244

<r²>	80.383
(<r²>)^1/2	8.966

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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