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	hartrees
Energy at 0K	-155.815599
Energy at 298.15K
HF Energy	-155.815599
Nuclear repulsion energy	108.025564

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'	3357	3201	0.14	104.11	0.28	0.44
2	A'	3162	3016	18.55	87.71	0.73	0.84
3	A'	3099	2955	60.16	135.08	0.14	0.25
4	A'	3062	2920	26.78	176.88	0.02	0.03
5	A'	1893	1806	10.01	48.95	0.20	0.34
6	A'	1570	1498	5.36	16.84	0.41	0.58
7	A'	1530	1459	11.11	27.28	0.70	0.83
8	A'	1460	1393	1.89	20.15	0.59	0.74
9	A'	1228	1171	4.20	4.26	0.48	0.65
10	A'	1132	1079	14.86	0.99	0.38	0.56
11	A'	1117	1066	37.59	1.22	0.23	0.38
12	A'	1012	965	3.70	10.45	0.46	0.63
13	A'	969	924	13.82	9.69	0.61	0.76
14	A'	691	659	0.57	16.60	0.60	0.75
15	A'	333	317	2.01	1.39	0.73	0.85
16	A"	3170	3023	61.14	92.49	0.75	0.86
17	A"	3130	2985	15.16	91.48	0.75	0.86
18	A"	1526	1455	11.25	21.59	0.75	0.86
19	A"	1148	1094	0.06	2.44	0.75	0.86
20	A"	1084	1034	2.88	5.03	0.75	0.86
21	A"	1013	966	3.15	14.45	0.75	0.86
22	A"	764	729	41.36	1.28	0.75	0.86
23	A"	307	293	14.36	1.52	0.75	0.86
24	A"	150	143	0.56	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.072	-1.335	0.000
C3	1.148	-0.434	0.000
C4	-0.808	1.409	0.000
H5	-0.358	-1.862	0.910
H6	-0.358	-1.862	-0.910
H7	2.220	-0.402	0.000
H8	-0.184	2.304	0.000
H9	-1.461	1.444	-0.879
H10	-1.461	1.444	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5195	1.3030	1.4687	2.2666	2.2666	2.2961	2.1296	2.1202	2.1202
C2	1.5195		1.5168	2.8409	1.0894	1.0894	2.4751	3.6411	3.2281	3.2281
C3	1.3030	1.5168		2.6876	2.2661	2.2661	1.0730	3.0450	3.3320	3.3320
C4	1.4687	2.8409	2.6876		3.4248	3.4248	3.5291	1.0919	1.0947	1.0947
H5	2.2666	1.0894	2.2661	3.4248		1.8190	3.0996	4.2682	3.9167	3.4849
H6	2.2666	1.0894	2.2661	3.4248	1.8190		3.0996	4.2682	3.4849	3.9167
H7	2.2961	2.4751	1.0730	3.5291	3.0996	3.0996		3.6203	4.2107	4.2107
H8	2.1296	3.6411	3.0450	1.0919	4.2682	4.2682	3.6203		1.7729	1.7729
H9	2.1202	3.2281	3.3320	1.0947	3.9167	3.4849	4.2107	1.7729		1.7570
H10	2.1202	3.2281	3.3320	1.0947	3.4849	3.9167	4.2107	1.7729	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.827	H1	C2	C6	119.724
C2	C3	C6	24.628	C2	C3	C10	72.840
C2	C6	C3	35.463	C2	C6	H4	49.509
C2	C6	H5	33.402	C3	C2	C6	119.910
C3	C6	H4	51.601	C3	C6	H5	66.338
C3	C10	H7	9.429	C3	C10	H8	65.106
C3	C10	H9	74.712	H4	C6	H5	74.600
C6	C3	C10	86.596	H7	C10	H8	58.655
H7	C10	H9	77.957	H8	C10	H9	60.296

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

using model chemistry: B1B95/6-31G

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	0.039
2	C	-0.340
3	C	-0.149
4	C	-0.536
5	H	0.143
6	H	0.143
7	H	0.163
8	H	0.175
9	H	0.181
10	H	0.181

	x	y	z	Total
	-0.176	0.891	0.000	0.908
CHELPG
AIM
ESP

	x	y	z
x	6.370	-0.469	0.000
y	-0.469	6.736	0.000
z	0.000	0.000	4.061

<r²>	80.306
(<r²>)^1/2	8.961

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

using model chemistry: B1B95/6-31G

States and conformations

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