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	hartrees
Energy at 0K	-153.882671
Energy at 298.15K
HF Energy	-153.882671
Nuclear repulsion energy	107.341037

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'	3575	3157	36.53	49.45	0.32	0.49
2	A'	3523	3111	0.36	37.19	0.75	0.86
3	A'	3366	2972	3.93	43.43	0.14	0.25
4	A'	3343	2953	0.12	66.65	0.01	0.03
5	A'	2050	1810	1.50	23.05	0.18	0.30
6	A'	1693	1495	5.91	14.87	0.63	0.77
7	A'	1672	1477	6.48	21.51	0.71	0.83
8	A'	1563	1380	0.49	15.86	0.59	0.74
9	A'	1384	1222	0.50	4.26	0.44	0.61
10	A'	1264	1116	32.23	1.86	0.25	0.40
11	A'	1197	1057	13.29	0.10	0.32	0.48
12	A'	1084	957	1.72	6.41	0.60	0.75
13	A'	1042	920	9.49	11.43	0.65	0.78
14	A'	771	681	0.48	11.48	0.56	0.72
15	A'	347	306	0.81	0.80	0.72	0.84
16	A"	3500	3091	9.44	36.18	0.75	0.86
17	A"	3499	3090	0.03	41.24	0.75	0.86
18	A"	1666	1471	6.10	16.77	0.75	0.86
19	A"	1207	1066	1.21	1.34	0.75	0.86
20	A"	1151	1016	4.90	4.47	0.75	0.86
21	A"	1093	965	4.28	7.32	0.75	0.86
22	A"	817	722	17.13	0.71	0.75	0.86
23	A"	328	289	6.26	1.07	0.75	0.86
24	A"	116	103	0.20	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.174	0.000
C2	-0.084	-1.339	0.000
C3	1.143	-0.460	0.000
C4	-0.799	1.441	0.000
H5	-0.379	-1.872	0.916
H6	-0.379	-1.872	-0.916
H7	2.231	-0.438	0.000
H8	-0.139	2.319	0.000
H9	-1.448	1.486	-0.889
H10	-1.448	1.486	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5152	1.3070	1.4985	2.2733	2.2733	2.3137	2.1503	2.1465	2.1465
C2	1.5152		1.5095	2.8711	1.1002	1.1002	2.4840	3.6592	3.2606	3.2606
C3	1.3070	1.5095		2.7180	2.2696	2.2696	1.0882	3.0609	3.3597	3.3597
C4	1.4985	2.8711	2.7180		3.4632	3.4632	3.5662	1.0989	1.1011	1.1011
H5	2.2733	1.1002	2.2696	3.4632		1.8321	3.1159	4.2973	3.9592	3.5239
H6	2.2733	1.1002	2.2696	3.4632	1.8321		3.1159	4.2973	3.5239	3.9592
H7	2.3137	2.4840	1.0882	3.5662	3.1159	3.1159		3.6365	4.2457	4.2457
H8	2.1503	3.6592	3.0609	1.0989	4.2973	4.2973	3.6365		1.7882	1.7882
H9	2.1465	3.2606	3.3597	1.1011	3.9592	3.5239	4.2457	1.7882		1.7780
H10	2.1465	3.2606	3.3597	1.1011	3.5239	3.9592	4.2457	1.7882	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.203	H1	C2	C6	119.895
C2	C3	C6	24.813	C2	C3	C10	73.181
C2	C6	C3	35.155	C2	C6	H4	49.383
C2	C6	H5	33.629	C3	C2	C6	120.032
C3	C6	H4	51.635	C3	C6	H5	66.196
C3	C10	H7	9.597	C3	C10	H8	64.797
C3	C10	H9	74.657	H4	C6	H5	74.662
C6	C3	C10	87.129	H7	C10	H8	58.208
H7	C10	H9	77.914	H8	C10	H9	60.189

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.012
2	C	-0.156
3	C	-0.115
4	C	-0.241
5	H	0.064
6	H	0.064
7	H	0.100
8	H	0.097
9	H	0.099
10	H	0.099

	x	y	z	Total
	-0.102	0.796	0.000	0.802
CHELPG
AIM
ESP

	x	y	z
x	3.567	-0.450	0.000
y	-0.450	3.679	0.000
z	0.000	0.000	1.937

<r²>	80.434
(<r²>)^1/2	8.968

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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