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	hartrees
Energy at 0K	-155.744533
Energy at 298.15K
HF Energy	-155.744533
Nuclear repulsion energy	107.351826

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'	3198	3198	0.41	146.75	0.29	0.45
2	A'	3051	3051	16.82	95.77	0.71	0.83
3	A'	2955	2955	28.42	440.35	0.01	0.02
4	A'	2954	2954	90.97	58.14	0.75	0.86
5	A'	1815	1815	14.96	86.45	0.12	0.21
6	A'	1459	1459	5.70	11.55	0.31	0.47
7	A'	1406	1406	11.12	13.18	0.47	0.64
8	A'	1329	1329	0.33	11.66	0.47	0.64
9	A'	1161	1161	1.36	9.21	0.43	0.60
10	A'	1041	1041	9.45	6.97	0.15	0.27
11	A'	1014	1014	23.54	0.89	0.53	0.69
12	A'	954	954	9.01	6.41	0.18	0.30
13	A'	900	900	13.08	3.78	0.58	0.74
14	A'	663	663	0.84	15.50	0.58	0.74
15	A'	311	311	1.89	2.19	0.75	0.86
16	A"	3021	3021	32.87	129.21	0.75	0.86
17	A"	3018	3018	35.19	110.79	0.75	0.86
18	A"	1401	1401	8.50	6.17	0.75	0.86
19	A"	1069	1069	1.13	0.56	0.75	0.86
20	A"	996	996	0.02	1.79	0.75	0.86
21	A"	941	941	2.55	0.68	0.75	0.86
22	A"	653	653	31.50	1.22	0.75	0.86
23	A"	275	275	13.12	0.14	0.75	0.86
24	A"	164	164	0.46	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.069	-1.335	0.000
C3	1.156	-0.436	0.000
C4	-0.818	1.414	0.000
H5	-0.357	-1.870	0.924
H6	-0.357	-1.870	-0.924
H7	2.247	-0.405	0.000
H8	-0.188	2.321	0.000
H9	-1.479	1.438	-0.888
H10	-1.479	1.438	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5197	1.3117	1.4778	2.2797	2.2797	2.3222	2.1466	2.1339	2.1339
C2	1.5197		1.5199	2.8490	1.1060	1.1060	2.4959	3.6584	3.2357	3.2357
C3	1.3117	1.5199		2.7056	2.2806	2.2806	1.0907	3.0678	3.3541	3.3541
C4	1.4778	2.8490	2.7056		3.4424	3.4424	3.5634	1.1048	1.1077	1.1077
H5	2.2797	1.1060	2.2806	3.4424		1.8484	3.1277	4.2955	3.9358	3.4939
H6	2.2797	1.1060	2.2806	3.4424	1.8484		3.1277	4.2955	3.4939	3.9358
H7	2.3222	2.4959	1.0907	3.5634	3.1277	3.1277		3.6549	4.2507	4.2507
H8	2.1466	3.6584	3.0678	1.1048	4.2955	4.2955	3.6549		1.7989	1.7989
H9	2.1339	3.2357	3.3541	1.1077	3.9358	3.4939	4.2507	1.7989		1.7765
H10	2.1339	3.2357	3.3541	1.1077	3.4939	3.9358	4.2507	1.7989	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.130	H1	C2	C6	119.677
C2	C3	C6	24.904	C2	C3	C10	72.356
C2	C6	C3	35.358	C2	C6	H4	49.387
C2	C6	H5	33.323	C3	C2	C6	119.738
C3	C6	H4	51.701	C3	C6	H5	66.094
C3	C10	H7	9.436	C3	C10	H8	65.132
C3	C10	H9	74.644	H4	C6	H5	74.427
C6	C3	C10	86.400	H7	C10	H8	58.695
H7	C10	H9	77.939	H8	C10	H9	60.412

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

using model chemistry: PBEPBE/daug-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	-0.685
2	C	1.880
3	C	1.639
4	C	0.229
5	H	-0.808
6	H	-0.808
7	H	-0.847
8	H	-0.331
9	H	-0.136
10	H	-0.136

	x	y	z	Total
	-0.180	0.920	0.000	0.937
CHELPG
AIM
ESP

	x	y	z
x	8.192	-0.654	0.000
y	-0.654	8.721	0.000
z	0.000	0.000	5.992

<r²>	81.536
(<r²>)^1/2	9.030

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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