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	hartrees
Energy at 0K	-155.716075
Energy at 298.15K
HF Energy	-155.716075
Nuclear repulsion energy	107.883459

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'	3353	3208	0.18	104.34	0.28	0.44
2	A'	3155	3018	18.25	88.60	0.72	0.84
3	A'	3091	2957	60.50	137.27	0.14	0.25
4	A'	3053	2920	27.38	181.05	0.02	0.04
5	A'	1890	1808	10.12	50.52	0.20	0.34
6	A'	1569	1501	5.37	17.18	0.40	0.57
7	A'	1527	1461	11.53	27.60	0.70	0.82
8	A'	1459	1396	2.26	21.08	0.58	0.73
9	A'	1226	1173	4.36	4.22	0.49	0.66
10	A'	1130	1081	15.99	0.97	0.39	0.57
11	A'	1114	1065	38.33	1.16	0.25	0.40
12	A'	1012	968	3.57	10.39	0.46	0.63
13	A'	968	926	14.35	9.51	0.61	0.76
14	A'	689	659	0.60	16.56	0.61	0.76
15	A'	333	318	2.09	1.40	0.73	0.85
16	A"	3162	3025	61.05	93.70	0.75	0.86
17	A"	3122	2986	14.84	92.91	0.75	0.86
18	A"	1523	1457	11.67	21.47	0.75	0.86
19	A"	1149	1099	0.04	2.51	0.75	0.86
20	A"	1084	1037	2.96	5.10	0.75	0.86
21	A"	1013	969	3.28	14.31	0.75	0.86
22	A"	760	727	42.85	1.31	0.75	0.86
23	A"	306	292	14.76	1.52	0.75	0.86
24	A"	152	145	0.56	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.072	-1.336	0.000
C3	1.150	-0.434	0.000
C4	-0.810	1.409	0.000
H5	-0.358	-1.865	0.911
H6	-0.358	-1.865	-0.911
H7	2.224	-0.402	0.000
H8	-0.186	2.308	0.000
H9	-1.464	1.443	-0.880
H10	-1.464	1.443	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5213	1.3050	1.4692	2.2701	2.2701	2.2999	2.1322	2.1229	2.1229
C2	1.5213		1.5191	2.8427	1.0918	1.0918	2.4789	3.6454	3.2310	3.2310
C3	1.3050	1.5191		2.6902	2.2702	2.2702	1.0747	3.0491	3.3366	3.3366
C4	1.4692	2.8427	2.6902		3.4280	3.4280	3.5337	1.0943	1.0972	1.0972
H5	2.2701	1.0918	2.2702	3.4280		1.8229	3.1048	4.2740	3.9211	3.4881
H6	2.2701	1.0918	2.2702	3.4280	1.8229		3.1048	4.2740	3.4881	3.9211
H7	2.2999	2.4789	1.0747	3.5337	3.1048	3.1048		3.6261	4.2173	4.2173
H8	2.1322	3.6454	3.0491	1.0943	4.2740	4.2740	3.6261		1.7767	1.7767
H9	2.1229	3.2310	3.3366	1.0972	3.9211	3.4881	4.2173	1.7767		1.7602
H10	2.1229	3.2310	3.3366	1.0972	3.4881	3.9211	4.2173	1.7767	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.837	H1	C2	C6	119.725
C2	C3	C6	24.637	C2	C3	C10	72.782
C2	C6	C3	35.452	C2	C6	H4	49.493
C2	C6	H5	33.405	C3	C2	C6	119.911
C3	C6	H4	51.601	C3	C6	H5	66.329
C3	C10	H7	9.416	C3	C10	H8	65.098
C3	C10	H9	74.706	H4	C6	H5	74.581
C6	C3	C10	86.552	H7	C10	H8	58.661
H7	C10	H9	77.955	H8	C10	H9	60.308

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

using model chemistry: HSEh1PBE/6-31G

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	0.049
2	C	-0.357
3	C	-0.156
4	C	-0.568
5	H	0.149
6	H	0.149
7	H	0.173
8	H	0.183
9	H	0.188
10	H	0.188

	x	y	z	Total
	-0.182	0.898	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	6.406	-0.479	0.000
y	-0.479	6.768	0.000
z	0.000	0.000	4.080

<r²>	80.488
(<r²>)^1/2	8.971

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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