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	hartrees
Energy at 0K	-154.933769
Energy at 298.15K
HF Energy	-154.933769
Nuclear repulsion energy	109.182655

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'	3428	3114	0.77	94.51	0.31	0.47
2	A'	3237	2940	26.57	79.15	0.72	0.83
3	A'	3162	2873	23.27	272.01	0.00	0.00
4	A'	3160	2871	106.91	88.69	0.30	0.46
5	A'	1992	1809	21.19	71.03	0.14	0.25
6	A'	1646	1496	4.89	9.52	0.31	0.47
7	A'	1598	1452	8.39	9.44	0.60	0.75
8	A'	1529	1389	0.40	2.43	0.66	0.79
9	A'	1283	1166	5.60	7.24	0.47	0.64
10	A'	1190	1081	0.75	4.01	0.09	0.16
11	A'	1181	1072	42.86	2.70	0.20	0.33
12	A'	1049	953	2.84	8.94	0.29	0.45
13	A'	1028	933	19.28	9.64	0.24	0.38
14	A'	728	662	0.58	15.52	0.51	0.68
15	A'	349	317	1.66	1.45	0.74	0.85
16	A"	3215	2920	0.01	73.32	0.75	0.86
17	A"	3212	2917	86.43	111.95	0.75	0.86
18	A"	1597	1451	7.65	5.78	0.75	0.86
19	A"	1214	1102	2.40	0.89	0.75	0.86
20	A"	1149	1044	0.78	2.84	0.75	0.86
21	A"	1067	970	1.46	2.56	0.75	0.86
22	A"	842	765	41.75	1.79	0.75	0.86
23	A"	336	305	13.45	0.76	0.75	0.86
24	A"	174	158	0.29	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.171	0.000
C2	0.004	-1.323	0.000
C3	1.153	-0.366	0.000
C4	-0.883	1.357	0.000
H5	-0.251	-1.861	0.902
H6	-0.251	-1.861	-0.902
H7	2.214	-0.278	0.000
H8	-0.307	2.273	0.000
H9	-1.524	1.346	-0.873
H10	-1.524	1.346	0.873

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4936	1.2715	1.4783	2.2376	2.2376	2.2593	2.1239	2.1130	2.1130
C2	1.4936		1.4948	2.8223	1.0814	1.0814	2.4445	3.6085	3.1964	3.1964
C3	1.2715	1.4948		2.6666	2.2403	2.2403	1.0652	3.0155	3.2948	3.2948
C4	1.4783	2.8223	2.6666		3.4013	3.4013	3.5022	1.0815	1.0834	1.0834
H5	2.2376	1.0814	2.2403	3.4013		1.8049	3.0652	4.2313	3.8805	3.4504
H6	2.2376	1.0814	2.2403	3.4013	1.8049		3.0652	4.2313	3.4504	3.8805
H7	2.2593	2.4445	1.0652	3.5022	3.0652	3.0652		3.5868	4.1680	4.1680
H8	2.1239	3.6085	3.0155	1.0815	4.2313	4.2313	3.5868		1.7610	1.7610
H9	2.1130	3.1964	3.2948	1.0834	3.8805	3.4504	4.1680	1.7610		1.7470
H10	2.1130	3.1964	3.2948	1.0834	3.4504	3.8805	4.1680	1.7610	1.7470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.365	H1	C2	C6	119.827
C2	C3	C6	24.714	C2	C3	C10	73.041
C2	C6	C3	35.306	C2	C6	H4	49.547
C2	C6	H5	33.429	C3	C2	C6	119.980
C3	C6	H4	51.549	C3	C6	H5	66.245
C3	C10	H7	9.442	C3	C10	H8	65.222
C3	C10	H9	74.626	H4	C6	H5	74.613
C6	C3	C10	86.831	H7	C10	H8	58.783
H7	C10	H9	77.903	H8	C10	H9	60.262

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

using model chemistry: HF/cc-pVQZ

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	-0.006
2	C	-0.111
3	C	-0.255
4	C	-0.151
5	H	0.064
6	H	0.064
7	H	0.144
8	H	0.080
9	H	0.085
10	H	0.085

	x	y	z	Total
	-0.159	0.910	0.000	0.924
CHELPG
AIM
ESP

	x	y	z
x	7.146	-0.514	0.000
y	-0.514	7.373	0.000
z	0.000	0.000	5.179

<r²>	79.478
(<r²>)^1/2	8.915

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

using model chemistry: HF/cc-pVQZ

States and conformations

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