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	hartrees
Energy at 0K	-155.779138
Energy at 298.15K
HF Energy	-155.779138
Nuclear repulsion energy	107.953390

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'	3189	3189	0.34	136.71	0.30	0.46
2	A'	3036	3036	16.03	91.72	0.69	0.82
3	A'	2952	2952	34.98	356.23	0.02	0.03
4	A'	2951	2951	73.24	67.51	0.46	0.63
5	A'	1811	1811	15.18	77.29	0.13	0.23
6	A'	1471	1471	4.89	9.74	0.38	0.55
7	A'	1428	1428	11.81	11.97	0.50	0.67
8	A'	1349	1349	0.56	11.77	0.45	0.62
9	A'	1160	1160	1.66	10.98	0.35	0.51
10	A'	1046	1046	5.67	5.84	0.13	0.23
11	A'	1026	1026	32.02	2.00	0.47	0.64
12	A'	954	954	6.49	7.24	0.19	0.32
13	A'	909	909	13.91	3.82	0.52	0.68
14	A'	665	665	0.81	14.28	0.59	0.74
15	A'	314	314	1.98	2.10	0.75	0.86
16	A"	3011	3011	38.36	118.63	0.75	0.86
17	A"	3004	3004	22.01	96.50	0.75	0.86
18	A"	1423	1423	9.02	5.69	0.75	0.86
19	A"	1085	1085	1.11	0.51	0.75	0.86
20	A"	1012	1012	0.12	1.81	0.75	0.86
21	A"	954	954	2.74	0.64	0.75	0.86
22	A"	696	696	32.12	1.48	0.75	0.86
23	A"	289	289	13.05	0.13	0.75	0.86
24	A"	162	162	0.47	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.044	-1.330	0.000
C3	1.157	-0.412	0.000
C4	-0.841	1.391	0.000
H5	-0.320	-1.865	0.919
H6	-0.320	-1.865	-0.919
H7	2.240	-0.363	0.000
H8	-0.236	2.307	0.000
H9	-1.499	1.403	-0.883
H10	-1.499	1.403	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5123	1.3001	1.4732	2.2659	2.2659	2.3050	2.1394	2.1259	2.1259
C2	1.5123		1.5121	2.8356	1.0987	1.0987	2.4802	3.6430	3.2200	3.2200
C3	1.3001	1.5121		2.6908	2.2669	2.2669	1.0838	3.0552	3.3358	3.3358
C4	1.4732	2.8356	2.6908		3.4230	3.4230	3.5449	1.0983	1.1012	1.1012
H5	2.2659	1.0987	2.2669	3.4230		1.8387	3.1071	4.2734	3.9137	3.4744
H6	2.2659	1.0987	2.2669	3.4230	1.8387		3.1071	4.2734	3.4744	3.9137
H7	2.3050	2.4802	1.0838	3.5449	3.1071	3.1071		3.6415	4.2282	4.2282
H8	2.1394	3.6430	3.0552	1.0983	4.2734	4.2734	3.6415		1.7869	1.7869
H9	2.1259	3.2200	3.3358	1.1012	3.9137	3.4744	4.2282	1.7869		1.7651
H10	2.1259	3.2200	3.3358	1.1012	3.4744	3.9137	4.2282	1.7869	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.919	H1	C2	C6	119.577
C2	C3	C6	24.902	C2	C3	C10	72.428
C2	C6	C3	35.416	C2	C6	H4	49.515
C2	C6	H5	33.200	C3	C2	C6	119.682
C3	C6	H4	51.716	C3	C6	H5	66.075
C3	C10	H7	9.395	C3	C10	H8	65.273
C3	C10	H9	74.658	H4	C6	H5	74.420
C6	C3	C10	86.400	H7	C10	H8	58.877
H7	C10	H9	77.952	H8	C10	H9	60.402

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	0.101
2	C	-0.484
3	C	-0.021
4	C	-0.347
5	H	0.116
6	H	0.116
7	H	0.155
8	H	0.115
9	H	0.125
10	H	0.125

	x	y	z	Total
	-0.201	0.910	0.000	0.932
CHELPG
AIM
ESP

	x	y	z
x	7.914	-0.711	0.000
y	-0.711	8.398	0.000
z	0.000	0.000	5.747

<r²>	80.780
(<r²>)^1/2	8.988

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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