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	hartrees
Energy at 0K	-155.664155
Energy at 298.15K
HF Energy	-154.919776
Nuclear repulsion energy	108.597482

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'	3323	3132	0.83	121.26	0.27	0.43
2	A'	3181	2999	10.77	71.01	0.72	0.84
3	A'	3096	2919	60.60	130.24	0.13	0.24
4	A'	3079	2903	18.40	218.32	0.01	0.02
5	A'	1846	1740	11.69	41.09	0.10	0.18
6	A'	1538	1450	3.52	7.07	0.44	0.61
7	A'	1504	1418	10.33	9.10	0.54	0.70
8	A'	1414	1333	0.17	3.57	0.61	0.76
9	A'	1208	1139	3.61	10.19	0.30	0.46
10	A'	1094	1031	2.02	6.67	0.08	0.14
11	A'	1066	1005	31.21	3.86	0.29	0.45
12	A'	995	938	7.60	8.10	0.12	0.21
13	A'	951	897	14.22	3.96	0.36	0.53
14	A'	689	649	0.71	12.67	0.57	0.73
15	A'	321	302	1.75	1.57	0.75	0.86
16	A"	3176	2994	31.20	94.21	0.75	0.86
17	A"	3157	2976	10.09	70.69	0.75	0.86
18	A"	1500	1414	9.10	5.13	0.75	0.86
19	A"	1129	1065	1.20	0.40	0.75	0.86
20	A"	1056	995	0.06	1.28	0.75	0.86
21	A"	1002	945	2.43	0.83	0.75	0.86
22	A"	725	684	32.15	1.12	0.75	0.86
23	A"	288	272	13.24	0.18	0.75	0.86
24	A"	164	155	0.39	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.044	-1.322	0.000
C3	1.154	-0.411	0.000
C4	-0.841	1.384	0.000
H5	-0.314	-1.847	0.912
H6	-0.314	-1.847	-0.912
H7	2.226	-0.367	0.000
H8	-0.238	2.289	0.000
H9	-1.488	1.393	-0.876
H10	-1.488	1.393	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5025	1.2963	1.4692	2.2439	2.2439	2.2922	2.1226	2.1100	2.1100
C2	1.5025		1.5053	2.8215	1.0859	1.0859	2.4631	3.6163	3.1975	3.1975
C3	1.2963	1.5053		2.6837	2.2467	2.2467	1.0731	3.0376	3.3164	3.3164
C4	1.4692	2.8215	2.6837		3.3982	3.3982	3.5317	1.0866	1.0888	1.0888
H5	2.2439	1.0859	2.2467	3.3982		1.8238	3.0781	4.2353	3.8817	3.4457
H6	2.2439	1.0859	2.2467	3.3982	1.8238		3.0781	4.2353	3.4457	3.8817
H7	2.2922	2.4631	1.0731	3.5317	3.0781	3.0781		3.6229	4.2018	4.2018
H8	2.1226	3.6163	3.0376	1.0866	4.2353	4.2353	3.6229		1.7691	1.7691
H9	2.1100	3.1975	3.3164	1.0888	3.8817	3.4457	4.2018	1.7691		1.7519
H10	2.1100	3.1975	3.3164	1.0888	3.4457	3.8817	4.2018	1.7691	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.058	H1	C2	C6	119.327
C2	C3	C6	24.915	C2	C3	C10	72.268
C2	C6	C3	35.730	C2	C6	H4	49.778
C2	C6	H5	32.890	C3	C2	C6	119.354
C3	C6	H4	52.036	C3	C6	H5	66.055
C3	C10	H7	9.317	C3	C10	H8	65.309
C3	C10	H9	74.685	H4	C6	H5	74.434
C6	C3	C10	86.234	H7	C10	H8	58.990
H7	C10	H9	77.967	H8	C10	H9	60.321

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

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