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	hartrees
Energy at 0K	-155.977026
Energy at 298.15K
HF Energy	-155.977026
Nuclear repulsion energy	107.726790

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'	3264	3157	0.58	138.59	0.30	0.46
2	A'	3108	3006	23.22	90.21	0.71	0.83
3	A'	3018	2919	24.15	368.89	0.01	0.01
4	A'	3015	2917	108.25	77.56	0.45	0.62
5	A'	1852	1792	15.24	77.44	0.12	0.21
6	A'	1519	1469	7.06	10.41	0.32	0.49
7	A'	1471	1423	9.33	12.04	0.50	0.66
8	A'	1391	1345	0.27	8.27	0.49	0.66
9	A'	1193	1154	1.52	9.38	0.39	0.56
10	A'	1081	1046	10.80	6.61	0.13	0.23
11	A'	1055	1020	23.45	0.77	0.57	0.72
12	A'	979	947	7.06	8.61	0.18	0.31
13	A'	938	907	12.12	4.70	0.48	0.65
14	A'	680	658	0.68	15.41	0.55	0.71
15	A'	318	308	1.70	1.89	0.75	0.86
16	A"	3080	2979	18.33	110.39	0.75	0.86
17	A"	3077	2976	63.40	113.78	0.75	0.86
18	A"	1467	1419	6.96	6.08	0.75	0.86
19	A"	1105	1069	1.95	0.52	0.75	0.86
20	A"	1034	1001	0.01	1.82	0.75	0.86
21	A"	979	947	1.99	0.95	0.75	0.86
22	A"	694	672	34.15	1.52	0.75	0.86
23	A"	288	279	12.95	0.25	0.75	0.86
24	A"	164	158	0.34	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.060	-1.333	0.000
C3	1.153	-0.429	0.000
C4	-0.825	1.408	0.000
H5	-0.343	-1.866	0.919
H6	-0.343	-1.866	-0.919
H7	2.237	-0.391	0.000
H8	-0.199	2.311	0.000
H9	-1.480	1.428	-0.885
H10	-1.480	1.428	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5148	1.3045	1.4799	2.2694	2.2694	2.3085	2.1398	2.1284	2.1284
C2	1.5148		1.5133	2.8467	1.0991	1.0991	2.4828	3.6467	3.2287	3.2287
C3	1.3045	1.5133		2.7005	2.2691	2.2691	1.0841	3.0554	3.3415	3.3415
C4	1.4799	2.8467	2.7005		3.4354	3.4354	3.5516	1.0984	1.1009	1.1009
H5	2.2694	1.0991	2.2691	3.4354		1.8371	3.1108	4.2794	3.9243	3.4853
H6	2.2694	1.0991	2.2691	3.4354	1.8371		3.1108	4.2794	3.4853	3.9243
H7	2.3085	2.4828	1.0841	3.5516	3.1108	3.1108		3.6373	4.2312	4.2312
H8	2.1398	3.6467	3.0554	1.0984	4.2794	4.2794	3.6373		1.7895	1.7895
H9	2.1284	3.2287	3.3415	1.1009	3.9243	3.4853	4.2312	1.7895		1.7704
H10	2.1284	3.2287	3.3415	1.1009	3.4853	3.9243	4.2312	1.7895	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.035	H1	C2	C6	119.660
C2	C3	C6	24.868	C2	C3	C10	72.560
C2	C6	C3	35.381	C2	C6	H4	49.481
C2	C6	H5	33.306	C3	C2	C6	119.751
C3	C6	H4	51.721	C3	C6	H5	66.121
C3	C10	H7	9.450	C3	C10	H8	65.116
C3	C10	H9	74.639	H4	C6	H5	74.491
C6	C3	C10	86.542	H7	C10	H8	58.665
H7	C10	H9	77.924	H8	C10	H9	60.354

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.115
2	C	0.718
3	C	0.500
4	C	0.092
5	H	-0.375
6	H	-0.375
7	H	-0.555
8	H	-0.068
9	H	-0.025
10	H	-0.025

	x	y	z	Total
	-0.152	0.897	0.000	0.910
CHELPG
AIM
ESP

	x	y	z
x	7.852	-0.631	0.000
y	-0.631	8.343	0.000
z	0.000	0.000	5.741

<r²>	81.004
(<r²>)^1/2	9.000

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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