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	hartrees
Energy at 0K	-155.859463
Energy at 298.15K
HF Energy	-155.859463
Nuclear repulsion energy	107.574810

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'	3209	3209	1.47	144.74	0.30	0.46
2	A'	3056	3056	24.56	95.42	0.71	0.83
3	A'	2962	2962	30.68	341.31	0.01	0.02
4	A'	2957	2957	115.30	141.50	0.21	0.34
5	A'	1823	1823	15.67	85.55	0.11	0.20
6	A'	1482	1482	7.15	11.31	0.31	0.47
7	A'	1432	1432	9.86	12.77	0.47	0.64
8	A'	1353	1353	0.20	10.43	0.48	0.64
9	A'	1167	1167	1.33	9.01	0.42	0.59
10	A'	1051	1051	8.09	6.42	0.13	0.22
11	A'	1027	1027	25.72	1.29	0.47	0.64
12	A'	959	959	6.47	7.44	0.18	0.31
13	A'	910	910	13.33	4.27	0.49	0.66
14	A'	669	669	0.72	15.13	0.57	0.72
15	A'	311	311	1.72	2.09	0.75	0.86
16	A"	3024	3024	1.67	95.58	0.75	0.86
17	A"	3020	3020	86.69	146.00	0.75	0.86
18	A"	1427	1427	7.31	6.02	0.75	0.86
19	A"	1086	1086	1.52	0.53	0.75	0.86
20	A"	1011	1011	0.01	1.56	0.75	0.86
21	A"	955	955	2.21	0.83	0.75	0.86
22	A"	657	657	31.92	1.52	0.75	0.86
23	A"	272	272	12.74	0.17	0.75	0.86
24	A"	165	165	0.42	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.055	-1.332	0.000
C3	1.159	-0.425	0.000
C4	-0.833	1.404	0.000
H5	-0.339	-1.868	0.921
H6	-0.339	-1.868	-0.921
H7	2.245	-0.385	0.000
H8	-0.213	2.314	0.000
H9	-1.491	1.420	-0.886
H10	-1.491	1.420	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5143	1.3081	1.4798	2.2722	2.2722	2.3156	2.1441	2.1315	2.1315
C2	1.5143		1.5157	2.8447	1.1028	1.1028	2.4880	3.6501	3.2283	3.2283
C3	1.3081	1.5157		2.7045	2.2749	2.2749	1.0870	3.0641	3.3485	3.3485
C4	1.4798	2.8447	2.7045		3.4352	3.4352	3.5603	1.1013	1.1040	1.1040
H5	2.2722	1.1028	2.2749	3.4352		1.8422	3.1189	4.2848	3.9252	3.4844
H6	2.2722	1.1028	2.2749	3.4352	1.8422		3.1189	4.2848	3.4844	3.9252
H7	2.3156	2.4880	1.0870	3.5603	3.1189	3.1189		3.6511	4.2428	4.2428
H8	2.1441	3.6501	3.0641	1.1013	4.2848	4.2848	3.6511		1.7939	1.7939
H9	2.1315	3.2283	3.3485	1.1040	3.9252	3.4844	4.2428	1.7939		1.7730
H10	2.1315	3.2283	3.3485	1.1040	3.4844	3.9252	4.2428	1.7939	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.153	H1	C2	C6	119.676
C2	C3	C6	24.877	C2	C3	C10	72.289
C2	C6	C3	35.321	C2	C6	H4	49.463
C2	C6	H5	33.363	C3	C2	C6	119.802
C3	C6	H4	51.818	C3	C6	H5	66.116
C3	C10	H7	9.402	C3	C10	H8	65.186
C3	C10	H9	74.648	H4	C6	H5	74.447
C6	C3	C10	86.310	H7	C10	H8	58.783
H7	C10	H9	77.940	H8	C10	H9	60.385

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

using model chemistry: B97D3/daug-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	-0.922
2	C	1.866
3	C	1.667
4	C	0.373
5	H	-0.791
6	H	-0.791
7	H	-0.812
8	H	-0.335
9	H	-0.127
10	H	-0.127

	x	y	z	Total
	-0.179	0.902	0.000	0.920
CHELPG
AIM
ESP

	x	y	z
x	8.148	-0.644	0.000
y	-0.644	8.621	0.000
z	0.000	0.000	5.964

<r²>	81.251
(<r²>)^1/2	9.014

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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