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	hartrees
Energy at 0K	-155.779388
Energy at 298.15K
HF Energy	-155.779388
Nuclear repulsion energy	107.888887

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'	3200	3164	0.33	129.59	0.30	0.46
2	A'	3045	3010	16.19	95.40	0.71	0.83
3	A'	2959	2925	40.97	340.37	0.02	0.05
4	A'	2957	2924	66.75	77.60	0.35	0.51
5	A'	1817	1796	14.58	71.63	0.16	0.27
6	A'	1477	1460	6.31	14.42	0.35	0.51
7	A'	1432	1415	11.39	16.22	0.60	0.75
8	A'	1354	1338	0.87	13.61	0.55	0.71
9	A'	1162	1149	1.70	6.79	0.43	0.60
10	A'	1047	1035	5.07	4.14	0.17	0.30
11	A'	1029	1018	37.89	0.26	0.53	0.69
12	A'	955	944	6.73	9.81	0.41	0.58
13	A'	910	899	14.71	5.10	0.56	0.72
14	A'	665	657	0.90	14.72	0.62	0.76
15	A'	315	311	2.15	1.81	0.75	0.86
16	A"	3019	2985	39.77	110.48	0.75	0.86
17	A"	3013	2978	23.87	98.07	0.75	0.86
18	A"	1426	1410	10.04	11.32	0.75	0.86
19	A"	1088	1076	0.86	0.99	0.75	0.86
20	A"	1014	1003	0.24	3.07	0.75	0.86
21	A"	956	945	2.81	6.06	0.75	0.86
22	A"	697	689	30.74	0.77	0.75	0.86
23	A"	288	285	13.71	0.50	0.75	0.86
24	A"	159	158	0.58	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.044	-1.331	0.000
C3	1.158	-0.412	0.000
C4	-0.841	1.392	0.000
H5	-0.321	-1.866	0.920
H6	-0.321	-1.866	-0.920
H7	2.241	-0.365	0.000
H8	-0.234	2.309	0.000
H9	-1.500	1.404	-0.884
H10	-1.500	1.404	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5130	1.3010	1.4739	2.2674	2.2674	2.3066	2.1402	2.1270	2.1270
C2	1.5130		1.5128	2.8369	1.0997	1.0997	2.4812	3.6446	3.2214	3.2214
C3	1.3010	1.5128		2.6925	2.2683	2.2683	1.0844	3.0564	3.3377	3.3377
C4	1.4739	2.8369	2.6925		3.4250	3.4250	3.5475	1.0994	1.1022	1.1022
H5	2.2674	1.0997	2.2683	3.4250		1.8402	3.1085	4.2758	3.9160	3.4759
H6	2.2674	1.0997	2.2683	3.4250	1.8402		3.1085	4.2758	3.4759	3.9160
H7	2.3066	2.4812	1.0844	3.5475	3.1085	3.1085		3.6435	4.2310	4.2310
H8	2.1402	3.6446	3.0564	1.0994	4.2758	4.2758	3.6435		1.7891	1.7891
H9	2.1270	3.2214	3.3377	1.1022	3.9160	3.4759	4.2310	1.7891		1.7675
H10	2.1270	3.2214	3.3377	1.1022	3.4759	3.9160	4.2310	1.7891	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.933	H1	C2	C6	119.586
C2	C3	C6	24.910	C2	C3	C10	72.412
C2	C6	C3	35.410	C2	C6	H4	49.503
C2	C6	H5	33.207	C3	C2	C6	119.681
C3	C6	H4	51.718	C3	C6	H5	66.069
C3	C10	H7	9.385	C3	C10	H8	65.254
C3	C10	H9	74.646	H4	C6	H5	74.417
C6	C3	C10	86.400	H7	C10	H8	58.869
H7	C10	H9	77.943	H8	C10	H9	60.399

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

using model chemistry: PBEPBEultrafine/TZVP

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	0.040
2	C	-0.271
3	C	-0.158
4	C	-0.370
5	H	0.113
6	H	0.113
7	H	0.121
8	H	0.135
9	H	0.139
10	H	0.139

	x	y	z	Total
	-0.205	0.916	0.000	0.939
CHELPG
AIM
ESP

	x	y	z
x	7.596	-0.577	0.000
y	-0.577	8.064	0.000
z	0.000	0.000	5.283

<r²>	80.803
(<r²>)^1/2	8.989

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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