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	hartrees
Energy at 0K	-155.903413
Energy at 298.15K
HF Energy	-155.903413
Nuclear repulsion energy	107.950493

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'	3301	3160	0.51	111.94	0.29	0.45
2	A'	3143	3009	16.49	77.09	0.72	0.84
3	A'	3045	2915	58.62	276.91	0.04	0.08
4	A'	3043	2913	48.42	121.50	0.09	0.16
5	A'	1888	1807	16.46	73.31	0.12	0.21
6	A'	1515	1450	3.87	7.74	0.34	0.51
7	A'	1463	1400	10.64	9.73	0.50	0.67
8	A'	1391	1332	0.24	4.70	0.55	0.71
9	A'	1197	1145	4.13	8.66	0.46	0.63
10	A'	1085	1039	9.14	8.38	0.11	0.20
11	A'	1062	1016	25.86	1.60	0.43	0.60
12	A'	985	943	9.83	7.90	0.14	0.25
13	A'	937	897	14.32	4.79	0.38	0.55
14	A'	686	657	1.14	14.69	0.56	0.72
15	A'	319	305	1.86	1.64	0.75	0.86
16	A"	3118	2985	0.74	77.44	0.75	0.86
17	A"	3115	2982	60.44	111.37	0.75	0.86
18	A"	1459	1397	9.13	5.00	0.75	0.86
19	A"	1110	1062	1.24	0.53	0.75	0.86
20	A"	1043	998	0.20	1.98	0.75	0.86
21	A"	978	937	2.29	0.92	0.75	0.86
22	A"	708	678	36.89	1.89	0.75	0.86
23	A"	288	275	14.56	0.32	0.75	0.86
24	A"	164	157	0.35	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.047	-1.333	0.000
C3	1.155	-0.411	0.000
C4	-0.839	1.395	0.000
H5	-0.323	-1.867	0.919
H6	-0.323	-1.867	-0.919
H7	2.237	-0.359	0.000
H8	-0.223	2.303	0.000
H9	-1.491	1.405	-0.885
H10	-1.491	1.405	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5124	1.2973	1.4773	2.2656	2.2656	2.3003	2.1357	2.1234	2.1234
C2	1.5124		1.5149	2.8401	1.0978	1.0978	2.4828	3.6399	3.2189	3.2189
C3	1.2973	1.5149		2.6905	2.2687	2.2687	1.0826	3.0441	3.3292	3.3292
C4	1.4773	2.8401	2.6905		3.4275	3.4275	3.5403	1.0972	1.0992	1.0992
H5	2.2656	1.0978	2.2687	3.4275		1.8373	3.1095	4.2708	3.9141	3.4739
H6	2.2656	1.0978	2.2687	3.4275	1.8373		3.1095	4.2708	3.4739	3.9141
H7	2.3003	2.4828	1.0826	3.5403	3.1095	3.1095		3.6241	4.2175	4.2175
H8	2.1357	3.6399	3.0441	1.0972	4.2708	4.2708	3.6241		1.7881	1.7881
H9	2.1234	3.2189	3.3292	1.0992	3.9141	3.4739	4.2175	1.7881		1.7698
H10	2.1234	3.2189	3.3292	1.0992	3.4739	3.9141	4.2175	1.7881	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.748	H1	C2	C6	119.608
C2	C3	C6	24.858	C2	C3	C10	72.594
C2	C6	C3	35.459	C2	C6	H4	49.505
C2	C6	H5	33.192	C3	C2	C6	119.683
C3	C6	H4	51.619	C3	C6	H5	66.114
C3	C10	H7	9.472	C3	C10	H8	65.091
C3	C10	H9	74.585	H4	C6	H5	74.453
C6	C3	C10	86.543	H7	C10	H8	58.633
H7	C10	H9	77.888	H8	C10	H9	60.338

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

using model chemistry: wB97X-D/aug-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	0.048
2	C	0.757
3	C	0.464
4	C	0.188
5	H	-0.393
6	H	-0.393
7	H	-0.537
8	H	-0.067
9	H	-0.033
10	H	-0.033

	x	y	z	Total
	-0.169	0.915	0.000	0.930
CHELPG
AIM
ESP

	x	y	z
x	7.726	-0.582	0.000
y	-0.582	8.118	0.000
z	0.000	0.000	5.710

<r²>	80.610
(<r²>)^1/2	8.978

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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