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	hartrees
Energy at 0K	-155.892123
Energy at 298.15K
HF Energy	-155.892123
Nuclear repulsion energy	107.400204

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'	3162	3154	3.09	144.24	0.32	0.49
2	A'	3011	3004	29.11	104.90	0.71	0.83
3	A'	2941	2934	27.75	250.89	0.01	0.02
4	A'	2933	2926	107.52	123.05	0.24	0.39
5	A'	1796	1792	12.69	56.56	0.21	0.34
6	A'	1495	1491	8.12	17.08	0.33	0.50
7	A'	1464	1460	10.17	20.56	0.63	0.77
8	A'	1384	1380	0.21	16.51	0.59	0.74
9	A'	1150	1147	1.38	5.62	0.38	0.55
10	A'	1046	1044	4.75	2.14	0.27	0.43
11	A'	1017	1015	41.59	0.12	0.43	0.60
12	A'	942	939	1.60	8.51	0.49	0.65
13	A'	905	902	15.84	7.47	0.54	0.70
14	A'	643	642	0.30	15.39	0.62	0.76
15	A'	312	311	1.77	1.90	0.74	0.85
16	A"	2988	2980	63.68	120.17	0.75	0.86
17	A"	2980	2973	38.27	106.20	0.75	0.86
18	A"	1458	1454	8.31	13.47	0.75	0.86
19	A"	1097	1095	0.67	2.05	0.75	0.86
20	A"	1025	1023	0.74	2.73	0.75	0.86
21	A"	964	962	2.37	8.03	0.75	0.86
22	A"	680	678	29.25	0.84	0.75	0.86
23	A"	283	282	12.07	0.81	0.75	0.86
24	A"	158	157	0.36	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.045	-1.344	0.000
C3	1.160	-0.414	0.000
C4	-0.842	1.403	0.000
H5	-0.322	-1.882	0.919
H6	-0.322	-1.882	-0.919
H7	2.244	-0.357	0.000
H8	-0.233	2.319	0.000
H9	-1.502	1.424	-0.883
H10	-1.502	1.424	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5246	1.3029	1.4841	2.2808	2.2808	2.3073	2.1515	2.1404	2.1404
C2	1.5246		1.5217	2.8595	1.1002	1.1002	2.4923	3.6677	3.2498	3.2498
C3	1.3029	1.5217		2.7027	2.2791	2.2791	1.0856	3.0676	3.3525	3.3525
C4	1.4841	2.8595	2.7027		3.4504	3.4504	3.5521	1.0999	1.1025	1.1025
H5	2.2808	1.1002	2.2791	3.4504		1.8370	3.1226	4.3017	3.9458	3.5108
H6	2.2808	1.1002	2.2791	3.4504	1.8370		3.1226	4.3017	3.5108	3.9458
H7	2.3073	2.4923	1.0856	3.5521	3.1226	3.1226		3.6470	4.2404	4.2404
H8	2.1515	3.6677	3.0676	1.0999	4.3017	4.3017	3.6470		1.7858	1.7858
H9	2.1404	3.2498	3.3525	1.1025	3.9458	3.5108	4.2404	1.7858		1.7658
H10	2.1404	3.2498	3.3525	1.1025	3.5108	3.9458	4.2404	1.7858	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.643	H1	C2	C6	119.794
C2	C3	C6	24.743	C2	C3	C10	72.936
C2	C6	C3	35.375	C2	C6	H4	49.417
C2	C6	H5	33.397	C3	C2	C6	119.883
C3	C6	H4	51.480	C3	C6	H5	66.233
C3	C10	H7	9.505	C3	C10	H8	65.220
C3	C10	H9	74.731	H4	C6	H5	74.562
C6	C3	C10	86.758	H7	C10	H8	58.693
H7	C10	H9	77.983	H8	C10	H9	60.370

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

using model chemistry: BLYP/6-311G*

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	0.132
2	C	-0.404
3	C	-0.209
4	C	-0.693
5	H	0.177
6	H	0.177
7	H	0.175
8	H	0.212
9	H	0.217
10	H	0.217

	x	y	z	Total
	-0.125	0.878	0.000	0.886
CHELPG
AIM
ESP

	x	y	z
x	7.152	-0.583	0.000
y	-0.583	7.671	0.000
z	0.000	0.000	4.731

<r²>	81.621
(<r²>)^1/2	9.034

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

using model chemistry: BLYP/6-311G*

States and conformations

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