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	hartrees
Energy at 0K	-155.804477
Energy at 298.15K
HF Energy	-155.804477
Nuclear repulsion energy	108.721451

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'	3284	3158	0.60	118.33	0.29	0.44
2	A'	3128	3007	14.00	82.75	0.70	0.83
3	A'	3039	2922	35.78	375.18	0.01	0.03
4	A'	3038	2921	68.92	57.13	0.47	0.64
5	A'	1882	1810	15.38	79.54	0.12	0.21
6	A'	1520	1461	4.52	9.92	0.31	0.48
7	A'	1472	1415	11.21	10.70	0.49	0.66
8	A'	1395	1341	0.52	7.56	0.49	0.66
9	A'	1209	1163	2.34	8.52	0.43	0.60
10	A'	1095	1053	10.19	6.90	0.15	0.26
11	A'	1075	1033	26.04	1.04	0.58	0.73
12	A'	990	952	8.91	6.88	0.18	0.31
13	A'	947	910	14.50	3.72	0.50	0.67
14	A'	697	670	1.06	14.10	0.55	0.71
15	A'	326	313	1.93	1.77	0.75	0.86
16	A"	3099	2980	18.67	101.02	0.75	0.86
17	A"	3096	2977	39.55	103.01	0.75	0.86
18	A"	1468	1411	9.28	5.32	0.75	0.86
19	A"	1121	1078	1.19	0.57	0.75	0.86
20	A"	1052	1011	0.27	2.17	0.75	0.86
21	A"	987	949	2.69	0.67	0.75	0.86
22	A"	741	712	33.99	1.40	0.75	0.86
23	A"	304	292	13.29	0.24	0.75	0.86
24	A"	163	157	0.44	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.033	-1.321	0.000
C3	1.151	-0.401	0.000
C4	-0.846	1.377	0.000
H5	-0.305	-1.854	0.912
H6	-0.305	-1.854	-0.912
H7	2.226	-0.345	0.000
H8	-0.250	2.290	0.000
H9	-1.499	1.382	-0.878
H10	-1.499	1.382	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4995	1.2889	1.4671	2.2488	2.2488	2.2867	2.1269	2.1131	2.1131
C2	1.4995		1.4997	2.8174	1.0913	1.0913	2.4608	3.6177	3.1975	3.1975
C3	1.2889	1.4997		2.6741	2.2506	2.2506	1.0761	3.0346	3.3125	3.3125
C4	1.4671	2.8174	2.6741		3.4007	3.4007	3.5219	1.0907	1.0935	1.0935
H5	2.2488	1.0913	2.2506	3.4007		1.8248	3.0848	4.2442	3.8863	3.4497
H6	2.2488	1.0913	2.2506	3.4007	1.8248		3.0848	4.2442	3.4497	3.8863
H7	2.2867	2.4608	1.0761	3.5219	3.0848	3.0848		3.6165	4.1984	4.1984
H8	2.1269	3.6177	3.0346	1.0907	4.2442	4.2442	3.6165		1.7756	1.7756
H9	2.1131	3.1975	3.3125	1.0935	3.8863	3.4497	4.1984	1.7756		1.7552
H10	2.1131	3.1975	3.3125	1.0935	3.4497	3.8863	4.1984	1.7756	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.904	H1	C2	C6	119.617
C2	C3	C6	24.890	C2	C3	C10	72.441
C2	C6	C3	35.336	C2	C6	H4	49.528
C2	C6	H5	33.274	C3	C2	C6	119.774
C3	C6	H4	51.738	C3	C6	H5	66.084
C3	C10	H7	9.394	C3	C10	H8	65.296
C3	C10	H9	74.637	H4	C6	H5	74.437
C6	C3	C10	86.407	H7	C10	H8	58.905
H7	C10	H9	77.934	H8	C10	H9	60.379

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.710
2	C	-0.685
3	C	-1.036
4	C	-0.548
5	H	0.249
6	H	0.249
7	H	0.317
8	H	0.262
9	H	0.241
10	H	0.241

	x	y	z	Total
	-0.184	0.914	0.000	0.933
CHELPG
AIM
ESP

	x	y	z
x	7.695	-0.608	0.000
y	-0.608	8.076	0.000
z	0.000	0.000	5.648

<r²>	79.727
(<r²>)^1/2	8.929

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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