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	hartrees
Energy at 0K	-155.787818
Energy at 298.15K
HF Energy	-155.787818
Nuclear repulsion energy	108.499459

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'	3291	3158	0.39	114.46	0.31	0.47
2	A'	3134	3007	16.17	90.84	0.72	0.84
3	A'	3042	2919	16.56	269.24	0.01	0.01
4	A'	3039	2916	89.20	93.61	0.32	0.48
5	A'	1890	1813	13.46	60.97	0.20	0.34
6	A'	1519	1458	5.64	13.57	0.36	0.53
7	A'	1476	1416	10.98	16.25	0.63	0.78
8	A'	1396	1340	0.62	10.27	0.64	0.78
9	A'	1214	1165	2.03	6.77	0.49	0.66
10	A'	1095	1051	13.32	3.91	0.23	0.38
11	A'	1072	1029	28.23	0.08	0.73	0.85
12	A'	990	950	10.22	7.94	0.42	0.59
13	A'	946	907	15.17	5.34	0.58	0.73
14	A'	698	670	1.08	14.62	0.61	0.75
15	A'	325	312	2.09	1.44	0.75	0.85
16	A"	3106	2980	3.22	90.60	0.75	0.86
17	A"	3103	2977	69.61	111.49	0.75	0.86
18	A"	1471	1412	10.21	11.09	0.75	0.86
19	A"	1121	1076	0.92	1.84	0.75	0.86
20	A"	1051	1009	0.63	4.24	0.75	0.86
21	A"	988	948	3.16	5.16	0.75	0.86
22	A"	745	714	32.56	0.91	0.75	0.86
23	A"	302	290	13.45	0.91	0.75	0.86
24	A"	163	157	0.51	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.037	-1.324	0.000
C3	1.152	-0.405	0.000
C4	-0.844	1.382	0.000
H5	-0.309	-1.857	0.915
H6	-0.309	-1.857	-0.915
H7	2.229	-0.353	0.000
H8	-0.243	2.295	0.000
H9	-1.497	1.390	-0.879
H10	-1.497	1.390	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5033	1.2918	1.4697	2.2536	2.2536	2.2912	2.1297	2.1165	2.1165
C2	1.5033		1.5033	2.8238	1.0933	1.0933	2.4651	3.6245	3.2043	3.2043
C3	1.2918	1.5033		2.6794	2.2545	2.2545	1.0775	3.0390	3.3184	3.3184
C4	1.4697	2.8238	2.6794		3.4083	3.4083	3.5287	1.0926	1.0952	1.0952
H5	2.2536	1.0933	2.2545	3.4083		1.8295	3.0888	4.2521	3.8952	3.4575
H6	2.2536	1.0933	2.2545	3.4083	1.8295		3.0888	4.2521	3.4575	3.8952
H7	2.2912	2.4651	1.0775	3.5287	3.0888	3.0888		3.6222	4.2058	4.2058
H8	2.1297	3.6245	3.0390	1.0926	4.2521	4.2521	3.6222		1.7787	1.7787
H9	2.1165	3.2043	3.3184	1.0952	3.8952	3.4575	4.2058	1.7787		1.7590
H10	2.1165	3.2043	3.3184	1.0952	3.4575	3.8952	4.2058	1.7787	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.892	H1	C2	C6	119.594
C2	C3	C6	24.917	C2	C3	C10	72.476
C2	C6	C3	35.402	C2	C6	H4	49.520
C2	C6	H5	33.204	C3	C2	C6	119.680
C3	C6	H4	51.722	C3	C6	H5	66.062
C3	C10	H7	9.384	C3	C10	H8	65.263
C3	C10	H9	74.631	H4	C6	H5	74.431
C6	C3	C10	86.466	H7	C10	H8	58.884
H7	C10	H9	77.929	H8	C10	H9	60.365

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

using model chemistry: PBE1PBE/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	-0.025
2	C	-0.224
3	C	-0.173
4	C	-0.330
5	H	0.117
6	H	0.117
7	H	0.096
8	H	0.137
9	H	0.142
10	H	0.142

	x	y	z	Total
	-0.169	0.904	0.000	0.920
CHELPG
AIM
ESP

	x	y	z
x	6.964	-0.561	0.000
y	-0.561	7.345	0.000
z	0.000	0.000	4.654

<r²>	79.887
(<r²>)^1/2	8.938

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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