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	hartrees
Energy at 0K	-26.072180
Energy at 298.15K
HF Energy	-26.072180
Nuclear repulsion energy	57.322422

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'	3246	3163	0.93	129.95	0.31	0.47
2	A'	3080	3002	33.48	100.11	0.73	0.84
3	A'	3008	2932	84.15	162.59	0.16	0.27
4	A'	2981	2905	44.65	224.96	0.02	0.03
5	A'	1804	1758	14.18	61.83	0.16	0.28
6	A'	1520	1482	5.52	16.21	0.34	0.50
7	A'	1504	1466	10.74	22.31	0.64	0.78
8	A'	1428	1391	0.74	12.89	0.62	0.76
9	A'	1167	1137	6.13	5.60	0.39	0.56
10	A'	1079	1052	7.71	2.62	0.21	0.35
11	A'	1062	1035	49.21	2.08	0.31	0.47
12	A'	957	933	1.01	13.02	0.32	0.48
13	A'	933	909	14.54	11.82	0.42	0.59
14	A'	636	620	0.27	18.52	0.61	0.76
15	A'	316	308	2.12	1.85	0.73	0.85
16	A"	3094	3015	74.45	109.84	0.75	0.86
17	A"	3052	2974	30.46	96.78	0.75	0.86
18	A"	1500	1461	11.08	16.98	0.75	0.86
19	A"	1105	1077	0.03	1.49	0.75	0.86
20	A"	1048	1021	1.23	3.54	0.75	0.86
21	A"	983	957	2.57	11.05	0.75	0.86
22	A"	730	711	51.24	1.54	0.75	0.86
23	A"	294	287	17.00	1.60	0.75	0.86
24	A"	145	141	0.35	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	-0.070	-1.366	0.000
C3	1.169	-0.431	0.000
C4	-0.830	1.431	0.000
H5	-0.348	-1.894	0.917
H6	-0.348	-1.894	-0.917
H7	2.248	-0.387	0.000
H8	-0.202	2.331	0.000
H9	-1.483	1.460	-0.884
H10	-1.483	1.460	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5536	1.3216	1.4962	2.3001	2.3001	2.3196	2.1540	2.1455	2.1455
C2	1.5536		1.5522	2.8985	1.0946	1.0946	2.5160	3.6990	3.2809	3.2809
C3	1.3216	1.5522		2.7314	2.2991	2.2991	1.0798	3.0826	3.3745	3.3745
C4	1.4962	2.8985	2.7314		3.4829	3.4829	3.5743	1.0972	1.0996	1.0996
H5	2.3001	1.0946	2.2991	3.4829		1.8345	3.1393	4.3258	3.9726	3.5409
H6	2.3001	1.0946	2.2991	3.4829	1.8345		3.1393	4.3258	3.5409	3.9726
H7	2.3196	2.5160	1.0798	3.5743	3.1393	3.1393		3.6583	4.2555	4.2555
H8	2.1540	3.6990	3.0826	1.0972	4.3258	4.3258	3.6583		1.7837	1.7837
H9	2.1455	3.2809	3.3745	1.0996	3.9726	3.5409	4.2555	1.7837		1.7683
H10	2.1455	3.2809	3.3745	1.0996	3.5409	3.9726	4.2555	1.7837	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.367	H1	C2	C6	119.573
C2	C3	C6	24.451	C2	C3	C10	73.173
C2	C6	C3	35.943	C2	C6	H4	49.740
C2	C6	H5	33.069	C3	C2	C6	119.606
C3	C6	H4	51.562	C3	C6	H5	66.487
C3	C10	H7	9.452	C3	C10	H8	65.112
C3	C10	H9	74.811	H4	C6	H5	74.731
C6	C3	C10	86.706	H7	C10	H8	58.609
H7	C10	H9	78.009	H8	C10	H9	60.285

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

using model chemistry: B3LYP/CEP-121G

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	0.267
2	C	-0.390
3	C	-0.262
4	C	-0.554
5	H	0.127
6	H	0.127
7	H	0.191
8	H	0.163
9	H	0.166
10	H	0.166

	x	y	z	Total
	-0.217	0.901	0.000	0.927
CHELPG
AIM
ESP

	x	y	z
x	7.311	-0.495	0.000
y	-0.495	7.731	0.000
z	0.000	0.000	4.799

<r²>	70.388
(<r²>)^1/2	8.390

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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