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	hartrees
Energy at 0K	-156.004306
Energy at 298.15K
HF Energy	-156.004306
Nuclear repulsion energy	108.461760

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'	3265	3157	0.16	122.33	0.33	0.49
2	A'	3095	2992	18.99	89.98	0.70	0.82
3	A'	3022	2922	77.44	210.82	0.09	0.17
4	A'	3018	2918	33.30	178.40	0.04	0.07
5	A'	1861	1799	14.81	61.60	0.19	0.31
6	A'	1525	1475	5.97	13.71	0.32	0.48
7	A'	1482	1433	9.58	13.73	0.60	0.75
8	A'	1409	1362	0.24	9.30	0.51	0.68
9	A'	1187	1147	2.64	7.05	0.40	0.57
10	A'	1085	1049	2.03	2.44	0.15	0.26
11	A'	1064	1028	39.19	0.87	0.30	0.46
12	A'	975	943	2.99	8.43	0.34	0.51
13	A'	942	911	15.08	6.30	0.46	0.63
14	A'	673	651	0.57	15.00	0.59	0.74
15	A'	324	313	1.79	1.83	0.75	0.85
16	A"	3080	2978	50.54	108.48	0.75	0.86
17	A"	3065	2963	19.16	89.27	0.75	0.86
18	A"	1478	1429	7.77	8.17	0.75	0.86
19	A"	1124	1087	1.21	1.45	0.75	0.86
20	A"	1054	1019	0.56	2.73	0.75	0.86
21	A"	988	956	2.32	4.00	0.75	0.86
22	A"	734	710	30.50	0.75	0.75	0.86
23	A"	301	291	11.65	0.60	0.75	0.86
24	A"	163	157	0.36	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.177	0.000
C2	-0.030	-1.329	0.000
C3	1.154	-0.396	0.000
C4	-0.852	1.380	0.000
H5	-0.297	-1.863	0.911
H6	-0.297	-1.863	-0.911
H7	2.226	-0.333	0.000
H8	-0.257	2.293	0.000
H9	-1.503	1.387	-0.877
H10	-1.503	1.387	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5072	1.2882	1.4736	2.2547	2.2547	2.2838	2.1316	2.1197	2.1197
C2	1.5072		1.5074	2.8314	1.0895	1.0895	2.4665	3.6300	3.2126	3.2126
C3	1.2882	1.5074		2.6787	2.2556	2.2556	1.0744	3.0368	3.3179	3.3179
C4	1.4736	2.8314	2.6787		3.4145	3.4145	3.5223	1.0901	1.0927	1.0927
H5	2.2547	1.0895	2.2556	3.4145		1.8229	3.0885	4.2558	3.9015	3.4675
H6	2.2547	1.0895	2.2556	3.4145	1.8229		3.0885	4.2558	3.4675	3.9015
H7	2.2838	2.4665	1.0744	3.5223	3.0885	3.0885		3.6141	4.1996	4.1996
H8	2.1316	3.6300	3.0368	1.0901	4.2558	4.2558	3.6141		1.7733	1.7733
H9	2.1197	3.2126	3.3179	1.0927	3.9015	3.4675	4.1996	1.7733		1.7543
H10	2.1197	3.2126	3.3179	1.0927	3.4675	3.9015	4.1996	1.7733	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.596	H1	C2	C6	119.659
C2	C3	C6	24.802	C2	C3	C10	72.788
C2	C6	C3	35.479	C2	C6	H4	49.531
C2	C6	H5	33.219	C3	C2	C6	119.719
C3	C6	H4	51.585	C3	C6	H5	66.166
C3	C10	H7	9.436	C3	C10	H8	65.227
C3	C10	H9	74.670	H4	C6	H5	74.518
C6	C3	C10	86.651	H7	C10	H8	58.782
H7	C10	H9	77.944	H8	C10	H9	60.354

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

using model chemistry: B3LYPultrafine/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	0.085
2	C	-0.232
3	C	-0.202
4	C	-0.254
5	H	0.083
6	H	0.083
7	H	0.120
8	H	0.104
9	H	0.106
10	H	0.106

	x	y	z	Total
	-0.165	0.902	0.000	0.917
CHELPG
AIM
ESP

	x	y	z
x	7.337	-0.582	0.000
y	-0.582	7.763	0.000
z	0.000	0.000	5.100

<r²>	80.205
(<r²>)^1/2	8.956

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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