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	hartrees
Energy at 0K	-155.022400
Energy at 298.15K
HF Energy	-155.022400
Nuclear repulsion energy	107.676778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3326	3191	0.37
2	A'	3132	3005	12.47
3	A'	3088	2963	47.06
4	A'	3044	2921	16.69
5	A'	1845	1770	8.59
6	A'	1556	1493	4.47
7	A'	1541	1478	11.95
8	A'	1455	1396	3.46
9	A'	1191	1143	5.55
10	A'	1106	1061	9.02
11	A'	1076	1032	54.75
12	A'	977	938	0.31
13	A'	943	905	12.36
14	A'	650	624	0.39
15	A'	324	311	2.56
16	A"	3165	3036	43.99
17	A"	3099	2974	9.70
18	A"	1539	1477	10.81
19	A"	1134	1088	0.10
20	A"	1081	1038	4.49
21	A"	1014	973	4.14
22	A"	777	746	42.11
23	A"	311	298	16.61
24	A"	147	141	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.182	0.000
C2	-0.078	-1.346	0.000
C3	1.148	-0.432	0.000
C4	-0.807	1.416	0.000
H5	-0.357	-1.862	0.919
H6	-0.357	-1.862	-0.919
H7	2.221	-0.394	0.000
H8	-0.171	2.307	0.000
H9	-1.458	1.444	-0.884
H10	-1.458	1.444	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5306	1.3023	1.4738	2.2694	2.2694	2.2941	2.1318	2.1216	2.1216
C2	1.5306		1.5301	2.8564	1.0901	1.0901	2.4883	3.6547	3.2364	3.2364
C3	1.3023	1.5301		2.6899	2.2706	2.2706	1.0728	3.0401	3.3312	3.3312
C4	1.4738	2.8564	2.6899		3.4333	3.4333	3.5270	1.0954	1.0985	1.0985
H5	2.2694	1.0901	2.2706	3.4333		1.8386	3.1052	4.2731	3.9236	3.4849
H6	2.2694	1.0901	2.2706	3.4333	1.8386		3.1052	4.2731	3.4849	3.9236
H7	2.2941	2.4883	1.0728	3.5270	3.1052	3.1052		3.6075	4.2066	4.2066
H8	2.1318	3.6547	3.0401	1.0954	4.2731	4.2731	3.6075		1.7845	1.7845
H9	2.1216	3.2364	3.3312	1.0985	3.9236	3.4849	4.2066	1.7845		1.7677
H10	2.1216	3.2364	3.3312	1.0985	3.4849	3.9236	4.2066	1.7845	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.364	H1	C2	C6	119.025
C2	C3	C6	24.783	C2	C3	C10	73.097
C2	C6	C3	36.041	C2	C6	H4	49.943
C2	C6	H5	32.508	C3	C2	C6	119.176
C3	C6	H4	51.492	C3	C6	H5	66.117
C3	C10	H7	9.502	C3	C10	H8	64.921
C3	C10	H9	74.614	H4	C6	H5	74.469
C6	C3	C10	86.748	H7	C10	H8	58.403
H7	C10	H9	77.871	H8	C10	H9	60.310

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

using model chemistry: B3PW91/3-21G*

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	0.017
2	C	-0.388
3	C	-0.191
4	C	-0.759
5	H	0.203
6	H	0.203
7	H	0.201
8	H	0.233
9	H	0.241
10	H	0.241

	x	y	z	Total
	-0.184	0.878	0.000	0.897
CHELPG
AIM
ESP

	x	y	z
x	6.082	-0.475	0.000
y	-0.475	6.500	0.000
z	0.000	0.000	3.787

<r²>	80.672
(<r²>)^1/2	8.982

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

using model chemistry: B3PW91/3-21G*

States and conformations

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