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	hartrees
Energy at 0K	-155.959460
Energy at 298.15K
HF Energy	-155.959460
Nuclear repulsion energy	107.759510

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'	3268	3172	0.33	128.67	0.30	0.46
2	A'	3107	3015	18.45	88.27	0.71	0.83
3	A'	3022	2933	66.51	287.45	0.05	0.10
4	A'	3020	2931	48.65	150.48	0.08	0.15
5	A'	1859	1804	15.60	79.29	0.12	0.21
6	A'	1509	1465	5.13	9.98	0.32	0.48
7	A'	1455	1411	10.18	11.71	0.49	0.66
8	A'	1384	1343	0.11	7.56	0.50	0.67
9	A'	1183	1148	2.51	9.49	0.42	0.59
10	A'	1072	1040	4.55	5.15	0.10	0.19
11	A'	1049	1018	32.39	2.03	0.32	0.49
12	A'	974	945	6.01	8.70	0.17	0.30
13	A'	932	904	13.55	4.74	0.46	0.63
14	A'	669	649	0.63	15.57	0.58	0.74
15	A'	320	311	1.71	1.99	0.75	0.86
16	A"	3086	2995	45.53	125.45	0.75	0.86
17	A"	3078	2986	22.65	93.31	0.75	0.86
18	A"	1450	1407	8.06	5.80	0.75	0.86
19	A"	1105	1072	1.38	0.53	0.75	0.86
20	A"	1034	1003	0.10	1.87	0.75	0.86
21	A"	973	944	2.16	0.96	0.75	0.86
22	A"	689	669	34.69	1.74	0.75	0.86
23	A"	286	278	13.52	0.27	0.75	0.86
24	A"	167	162	0.30	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.054	-1.335	0.000
C3	1.155	-0.419	0.000
C4	-0.832	1.402	0.000
H5	-0.334	-1.870	0.918
H6	-0.334	-1.870	-0.918
H7	2.238	-0.373	0.000
H8	-0.211	2.309	0.000
H9	-1.487	1.421	-0.884
H10	-1.487	1.421	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5152	1.3008	1.4791	2.2702	2.2702	2.3049	2.1399	2.1297	2.1297
C2	1.5152		1.5168	2.8456	1.0986	1.0986	2.4856	3.6471	3.2299	3.2299
C3	1.3008	1.5168		2.6954	2.2723	2.2723	1.0838	3.0509	3.3390	3.3390
C4	1.4791	2.8456	2.6954		3.4351	3.4351	3.5459	1.0985	1.1008	1.1008
H5	2.2702	1.0986	2.2723	3.4351		1.8356	3.1138	4.2803	3.9259	3.4880
H6	2.2702	1.0986	2.2723	3.4351	1.8356		3.1138	4.2803	3.4880	3.9259
H7	2.3049	2.4856	1.0838	3.5459	3.1138	3.1138		3.6316	4.2278	4.2278
H8	2.1399	3.6471	3.0509	1.0985	4.2803	4.2803	3.6316		1.7880	1.7880
H9	2.1297	3.2299	3.3390	1.1008	3.9259	3.4880	4.2278	1.7880		1.7689
H10	2.1297	3.2299	3.3390	1.1008	3.4880	3.9259	4.2278	1.7880	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.812	H1	C2	C6	119.736
C2	C3	C6	24.807	C2	C3	C10	72.669
C2	C6	C3	35.399	C2	C6	H4	49.422
C2	C6	H5	33.339	C3	C2	C6	119.794
C3	C6	H4	51.593	C3	C6	H5	66.178
C3	C10	H7	9.468	C3	C10	H8	65.043
C3	C10	H9	74.640	H4	C6	H5	74.504
C6	C3	C10	86.601	H7	C10	H8	58.574
H7	C10	H9	77.924	H8	C10	H9	60.353

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

using model chemistry: B3LYP/aug-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	0.069
2	C	1.075
3	C	0.622
4	C	0.537
5	H	-0.547
6	H	-0.547
7	H	-0.708
8	H	-0.189
9	H	-0.156
10	H	-0.156

	x	y	z
x	7.890	-0.610	0.000
y	-0.610	8.351	0.000
z	0.000	0.000	5.771

<r²>	81.130
(<r²>)^1/2	9.007

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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