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	hartrees
Energy at 0K	-154.895636
Energy at 298.15K
HF Energy	-154.895636
Nuclear repulsion energy	107.869761

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'	3343	3209	0.72	86.79	0.29	0.45
2	A'	3147	3021	11.07	79.62	0.72	0.84
3	A'	3102	2978	45.10	109.91	0.14	0.25
4	A'	3056	2934	15.25	153.17	0.02	0.04
5	A'	1861	1786	8.49	42.69	0.21	0.35
6	A'	1563	1500	4.14	14.95	0.44	0.61
7	A'	1544	1482	12.27	29.22	0.71	0.83
8	A'	1460	1401	4.06	22.77	0.56	0.72
9	A'	1202	1153	5.44	3.53	0.47	0.64
10	A'	1115	1070	10.64	1.24	0.35	0.52
11	A'	1085	1042	53.61	0.70	0.38	0.55
12	A'	988	949	0.13	8.51	0.58	0.73
13	A'	952	914	13.40	10.67	0.50	0.67
14	A'	661	634	0.47	15.24	0.61	0.76
15	A'	326	313	2.56	1.43	0.73	0.84
16	A"	3180	3052	41.80	78.30	0.75	0.86
17	A"	3114	2989	8.41	85.12	0.75	0.86
18	A"	1542	1481	11.31	21.74	0.75	0.86
19	A"	1140	1094	0.09	3.05	0.75	0.86
20	A"	1087	1043	4.57	6.16	0.75	0.86
21	A"	1020	979	4.41	13.21	0.75	0.86
22	A"	786	754	42.45	1.28	0.75	0.86
23	A"	314	301	16.64	1.52	0.75	0.86
24	A"	151	145	0.52	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.182	0.000
C2	-0.073	-1.342	0.000
C3	1.149	-0.428	0.000
C4	-0.811	1.409	0.000
H5	-0.352	-1.858	0.918
H6	-0.352	-1.858	-0.918
H7	2.220	-0.388	0.000
H8	-0.180	2.304	0.000
H9	-1.462	1.435	-0.883
H10	-1.462	1.435	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5264	1.3007	1.4702	2.2650	2.2650	2.2921	2.1287	2.1181	2.1181
C2	1.5264		1.5265	2.8483	1.0894	1.0894	2.4839	3.6473	3.2281	3.2281
C3	1.3007	1.5265		2.6856	2.2676	2.2676	1.0719	3.0370	3.3265	3.3265
C4	1.4702	2.8483	2.6856		3.4243	3.4243	3.5233	1.0947	1.0979	1.0979
H5	2.2650	1.0894	2.2676	3.4243		1.8366	3.1016	4.2650	3.9138	3.4748
H6	2.2650	1.0894	2.2676	3.4243	1.8366		3.1016	4.2650	3.4748	3.9138
H7	2.2921	2.4839	1.0719	3.5233	3.1016	3.1016		3.6058	4.2026	4.2026
H8	2.1287	3.6473	3.0370	1.0947	4.2650	4.2650	3.6058		1.7834	1.7834
H9	2.1181	3.2281	3.3265	1.0979	3.9138	3.4748	4.2026	1.7834		1.7663
H10	2.1181	3.2281	3.3265	1.0979	3.4748	3.9138	4.2026	1.7834	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.434	H1	C2	C6	119.014
C2	C3	C6	24.785	C2	C3	C10	72.962
C2	C6	C3	35.973	C2	C6	H4	49.962
C2	C6	H5	32.551	C3	C2	C6	119.242
C3	C6	H4	51.557	C3	C6	H5	66.110
C3	C10	H7	9.477	C3	C10	H8	64.953
C3	C10	H9	74.604	H4	C6	H5	74.444
C6	C3	C10	86.620	H7	C10	H8	58.463
H7	C10	H9	77.869	H8	C10	H9	60.317

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

using model chemistry: HSEh1PBE/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	0.011
2	C	-0.392
3	C	-0.191
4	C	-0.765
5	H	0.206
6	H	0.206
7	H	0.204
8	H	0.236
9	H	0.244
10	H	0.244

	x	y	z	Total
	-0.189	0.878	0.000	0.899
CHELPG
AIM
ESP

	x	y	z
x	6.060	-0.475	0.000
y	-0.475	6.450	0.000
z	0.000	0.000	3.767

<r²>	80.446
(<r²>)^1/2	8.969

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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