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	hartrees
Energy at 0K	-155.975222
Energy at 298.15K
HF Energy	-155.975222
Nuclear repulsion energy	108.169076

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'	3280	3165	0.61	119.77	0.30	0.46
2	A'	3110	3001	20.42	86.52	0.72	0.84
3	A'	3023	2918	20.34	254.84	0.01	0.01
4	A'	3020	2914	96.27	61.84	0.46	0.63
5	A'	1862	1797	11.75	50.78	0.19	0.33
6	A'	1535	1481	10.05	16.39	0.38	0.55
7	A'	1494	1441	7.67	20.65	0.67	0.81
8	A'	1409	1360	0.98	16.59	0.53	0.69
9	A'	1203	1161	0.90	4.97	0.37	0.54
10	A'	1100	1062	17.27	1.67	0.21	0.34
11	A'	1072	1034	19.55	0.12	0.75	0.86
12	A'	985	951	4.07	9.70	0.45	0.62
13	A'	956	923	11.33	8.98	0.59	0.75
14	A'	690	666	0.31	16.20	0.54	0.70
15	A'	321	310	1.58	1.63	0.74	0.85
16	A"	3080	2972	0.07	86.36	0.75	0.86
17	A"	3078	2970	79.44	99.19	0.75	0.86
18	A"	1490	1438	5.63	14.80	0.75	0.86
19	A"	1123	1084	1.41	1.99	0.75	0.86
20	A"	1051	1014	0.59	4.19	0.75	0.86
21	A"	994	959	2.51	8.69	0.75	0.86
22	A"	748	722	25.11	0.90	0.75	0.86
23	A"	306	296	8.70	0.84	0.75	0.86
24	A"	162	157	0.39	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.035	-1.329	0.000
C3	1.155	-0.409	0.000
C4	-0.847	1.389	0.000
H5	-0.311	-1.867	0.913
H6	-0.311	-1.867	-0.913
H7	2.231	-0.354	0.000
H8	-0.246	2.303	0.000
H9	-1.501	1.400	-0.880
H10	-1.501	1.400	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5094	1.2967	1.4762	2.2622	2.2622	2.2937	2.1374	2.1249	2.1249
C2	1.5094		1.5046	2.8367	1.0944	1.0944	2.4673	3.6383	3.2200	3.2200
C3	1.2967	1.5046		2.6910	2.2598	2.2598	1.0771	3.0526	3.3318	3.3318
C4	1.4762	2.8367	2.6910		3.4233	3.4233	3.5367	1.0940	1.0967	1.0967
H5	2.2622	1.0944	2.2598	3.4233		1.8254	3.0956	4.2688	3.9113	3.4764
H6	2.2622	1.0944	2.2598	3.4233	1.8254		3.0956	4.2688	3.4764	3.9113
H7	2.2937	2.4673	1.0771	3.5367	3.0956	3.0956		3.6319	4.2159	4.2159
H8	2.1374	3.6383	3.0526	1.0940	4.2688	4.2688	3.6319		1.7795	1.7795
H9	2.1249	3.2200	3.3318	1.0967	3.9113	3.4764	4.2159	1.7795		1.7604
H10	2.1249	3.2200	3.3318	1.0967	3.4764	3.9113	4.2159	1.7795	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.963	H1	C2	C6	119.790
C2	C3	C6	24.807	C2	C3	C10	72.611
C2	C6	C3	35.228	C2	C6	H4	49.463
C2	C6	H5	33.494	C3	C2	C6	119.966
C3	C6	H4	51.723	C3	C6	H5	66.179
C3	C10	H7	9.415	C3	C10	H8	65.329
C3	C10	H9	74.682	H4	C6	H5	74.538
C6	C3	C10	86.538	H7	C10	H8	58.900
H7	C10	H9	77.949	H8	C10	H9	60.354

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.287
2	C	-0.370
3	C	-0.204
4	C	-0.556
5	H	0.110
6	H	0.110
7	H	0.151
8	H	0.154
9	H	0.159
10	H	0.159

	x	y	z	Total
	-0.130	0.908	0.000	0.917
CHELPG
AIM
ESP

	x	y	z
x	6.698	-0.576	0.000
y	-0.576	7.119	0.000
z	0.000	0.000	4.492

<r²>	80.130
(<r²>)^1/2	8.952

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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