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	hartrees
Energy at 0K	-155.770943
Energy at 298.15K
HF Energy	-155.770943
Nuclear repulsion energy	108.398526

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'	3309	3158	0.09	108.96	0.29	0.45
2	A'	3154	3010	14.76	85.46	0.73	0.84
3	A'	3055	2916	16.34	233.59	0.01	0.01
4	A'	3051	2912	85.52	81.05	0.31	0.47
5	A'	1904	1817	11.07	54.16	0.21	0.35
6	A'	1543	1472	8.57	16.47	0.39	0.57
7	A'	1489	1421	9.18	22.78	0.69	0.82
8	A'	1410	1346	0.22	17.12	0.60	0.75
9	A'	1228	1171	1.08	5.27	0.47	0.64
10	A'	1112	1061	19.30	2.14	0.29	0.45
11	A'	1086	1037	21.36	0.15	0.63	0.77
12	A'	999	953	8.08	9.46	0.49	0.66
13	A'	956	912	12.43	8.46	0.66	0.79
14	A'	706	673	0.57	16.34	0.58	0.74
15	A'	324	309	1.87	1.35	0.74	0.85
16	A"	3123	2981	6.37	88.11	0.75	0.86
17	A"	3114	2971	66.71	96.87	0.75	0.86
18	A"	1485	1417	8.21	17.37	0.75	0.86
19	A"	1133	1081	0.60	2.73	0.75	0.86
20	A"	1057	1009	0.91	6.13	0.75	0.86
21	A"	994	949	3.41	10.23	0.75	0.86
22	A"	737	704	28.23	1.13	0.75	0.86
23	A"	302	288	10.66	1.24	0.75	0.86
24	A"	161	154	0.53	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.033	-1.323	0.000
C3	1.155	-0.407	0.000
C4	-0.848	1.383	0.000
H5	-0.310	-1.861	0.913
H6	-0.310	-1.861	-0.913
H7	2.232	-0.354	0.000
H8	-0.251	2.298	0.000
H9	-1.502	1.391	-0.879
H10	-1.502	1.391	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5029	1.2956	1.4714	2.2572	2.2572	2.2955	2.1332	2.1201	2.1201
C2	1.5029		1.5000	2.8250	1.0953	1.0953	2.4639	3.6275	3.2081	3.2081
C3	1.2956	1.5000		2.6859	2.2569	2.2569	1.0788	3.0490	3.3263	3.3263
C4	1.4714	2.8250	2.6859		3.4122	3.4122	3.5363	1.0933	1.0960	1.0960
H5	2.2572	1.0953	2.2569	3.4122		1.8252	3.0933	4.2589	3.8994	3.4634
H6	2.2572	1.0953	2.2569	3.4122	1.8252		3.0933	4.2589	3.4634	3.8994
H7	2.2955	2.4639	1.0788	3.5363	3.0933	3.0933		3.6338	4.2148	4.2148
H8	2.1332	3.6275	3.0490	1.0933	4.2589	4.2589	3.6338		1.7783	1.7783
H9	2.1201	3.2081	3.3263	1.0960	3.8994	3.4634	4.2148	1.7783		1.7588
H10	2.1201	3.2081	3.3263	1.0960	3.4634	3.8994	4.2148	1.7783	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.121	H1	C2	C6	119.816
C2	C3	C6	24.845	C2	C3	C10	72.367
C2	C6	C3	35.128	C2	C6	H4	49.424
C2	C6	H5	33.569	C3	C2	C6	120.027
C3	C6	H4	51.811	C3	C6	H5	66.149
C3	C10	H7	9.375	C3	C10	H8	65.370
C3	C10	H9	74.670	H4	C6	H5	74.487
C6	C3	C10	86.362	H7	C10	H8	58.993
H7	C10	H9	77.957	H8	C10	H9	60.362

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

using model chemistry: HSEh1PBE/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	0.118
2	C	-0.296
3	C	-0.161
4	C	-0.469
5	H	0.110
6	H	0.110
7	H	0.125
8	H	0.151
9	H	0.155
10	H	0.155

	x	y	z	Total
	-0.165	0.910	0.000	0.925
CHELPG
AIM
ESP

	x	y	z
x	6.552	-0.521	0.000
y	-0.521	6.865	0.000
z	0.000	0.000	4.250

<r²>	79.819
(<r²>)^1/2	8.934

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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