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	hartrees
Energy at 0K	-155.757781
Energy at 298.15K
HF Energy	-155.757781
Nuclear repulsion energy	107.722342

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'	3183	3150	1.61	134.98	0.32	0.48
2	A'	3041	3009	22.35	99.61	0.71	0.83
3	A'	2956	2925	24.91	245.75	0.01	0.03
4	A'	2947	2916	100.89	131.00	0.22	0.36
5	A'	1819	1800	12.60	61.32	0.20	0.34
6	A'	1486	1470	7.13	16.26	0.34	0.51
7	A'	1450	1435	11.68	19.79	0.62	0.77
8	A'	1367	1353	0.62	16.22	0.61	0.76
9	A'	1171	1159	0.99	6.15	0.45	0.62
10	A'	1054	1043	10.61	2.74	0.28	0.44
11	A'	1024	1013	31.71	0.13	0.71	0.83
12	A'	958	949	7.57	8.17	0.49	0.66
13	A'	905	896	16.12	5.78	0.58	0.74
14	A'	668	661	0.80	14.92	0.62	0.76
15	A'	312	309	2.07	1.68	0.75	0.86
16	A"	3009	2977	0.50	99.80	0.75	0.86
17	A"	3004	2973	88.38	120.22	0.75	0.86
18	A"	1444	1429	9.91	12.82	0.75	0.86
19	A"	1094	1083	0.49	2.09	0.75	0.86
20	A"	1019	1009	0.58	3.69	0.75	0.86
21	A"	962	952	3.10	6.81	0.75	0.86
22	A"	681	674	30.02	0.83	0.75	0.86
23	A"	285	282	13.15	0.73	0.75	0.86
24	A"	160	158	0.47	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.182	0.000
C2	-0.049	-1.333	0.000
C3	1.157	-0.419	0.000
C4	-0.836	1.397	0.000
H5	-0.330	-1.870	0.920
H6	-0.330	-1.870	-0.920
H7	2.243	-0.372	0.000
H8	-0.228	2.315	0.000
H9	-1.497	1.417	-0.883
H10	-1.497	1.417	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5158	1.3040	1.4749	2.2733	2.2733	2.3106	2.1452	2.1320	2.1320
C2	1.5158		1.5130	2.8415	1.1019	1.1019	2.4849	3.6525	3.2308	3.2308
C3	1.3040	1.5130		2.6964	2.2724	2.2724	1.0869	3.0650	3.3458	3.3458
C4	1.4749	2.8415	2.6964		3.4324	3.4324	3.5511	1.1006	1.1035	1.1035
H5	2.2733	1.1019	2.2724	3.4324		1.8400	3.1160	4.2867	3.9267	3.4885
H6	2.2733	1.1019	2.2724	3.4324	1.8400		3.1160	4.2867	3.4885	3.9267
H7	2.3106	2.4849	1.0869	3.5511	3.1160	3.1160		3.6510	4.2391	4.2391
H8	2.1452	3.6525	3.0650	1.1006	4.2867	4.2867	3.6510		1.7881	1.7881
H9	2.1320	3.2308	3.3458	1.1035	3.9267	3.4885	4.2391	1.7881		1.7660
H10	2.1320	3.2308	3.3458	1.1035	3.4885	3.9267	4.2391	1.7881	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.002	H1	C2	C6	119.717
C2	C3	C6	24.870	C2	C3	C10	72.494
C2	C6	C3	35.271	C2	C6	H4	49.414
C2	C6	H5	33.396	C3	C2	C6	119.859
C3	C6	H4	51.670	C3	C6	H5	66.118
C3	C10	H7	9.432	C3	C10	H8	65.312
C3	C10	H9	74.698	H4	C6	H5	74.453
C6	C3	C10	86.459	H7	C10	H8	58.870
H7	C10	H9	77.977	H8	C10	H9	60.408

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

using model chemistry: PBEPBEultrafine/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	0.139
2	C	-0.434
3	C	-0.222
4	C	-0.761
5	H	0.195
6	H	0.195
7	H	0.184
8	H	0.231
9	H	0.237
10	H	0.237

	x	y	z	Total
	-0.147	0.896	0.000	0.908
CHELPG
AIM
ESP

	x	y	z
x	7.124	-0.604	0.000
y	-0.604	7.627	0.000
z	0.000	0.000	4.720

<r²>	80.973
(<r²>)^1/2	8.998

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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