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	hartrees
Energy at 0K	-155.784414
Energy at 298.15K
HF Energy	-155.784414
Nuclear repulsion energy	107.947163

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'	3188	3188	0.37	140.17	0.29	0.45
2	A'	3037	3037	15.75	93.76	0.69	0.82
3	A'	2954	2954	42.11	405.16	0.02	0.03
4	A'	2952	2952	68.94	78.54	0.35	0.52
5	A'	1810	1810	15.02	83.31	0.12	0.21
6	A'	1469	1469	5.41	11.74	0.29	0.45
7	A'	1425	1425	11.31	12.42	0.48	0.65
8	A'	1347	1347	0.58	11.62	0.45	0.62
9	A'	1159	1159	1.63	9.08	0.41	0.58
10	A'	1046	1046	5.79	4.94	0.13	0.23
11	A'	1024	1024	30.36	1.84	0.46	0.63
12	A'	954	954	6.56	6.70	0.20	0.33
13	A'	909	909	14.00	3.78	0.55	0.71
14	A'	665	665	0.77	14.65	0.58	0.73
15	A'	315	315	1.91	2.16	0.75	0.86
16	A"	3012	3012	40.49	129.81	0.75	0.86
17	A"	3005	3005	21.37	100.72	0.75	0.86
18	A"	1420	1420	8.66	5.85	0.75	0.86
19	A"	1083	1083	1.14	0.59	0.75	0.86
20	A"	1012	1012	0.13	1.78	0.75	0.86
21	A"	954	954	2.70	0.58	0.75	0.86
22	A"	697	697	31.42	1.19	0.75	0.86
23	A"	291	291	12.77	0.14	0.75	0.86
24	A"	161	161	0.43	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.045	-1.331	0.000
C3	1.157	-0.412	0.000
C4	-0.840	1.391	0.000
H5	-0.321	-1.864	0.920
H6	-0.321	-1.864	-0.920
H7	2.240	-0.364	0.000
H8	-0.234	2.307	0.000
H9	-1.498	1.403	-0.883
H10	-1.498	1.403	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5123	1.3003	1.4733	2.2654	2.2654	2.3052	2.1390	2.1255	2.1255
C2	1.5123		1.5125	2.8358	1.0985	1.0985	2.4805	3.6428	3.2196	3.2196
C3	1.3003	1.5125		2.6911	2.2668	2.2668	1.0838	3.0546	3.3355	3.3355
C4	1.4733	2.8358	2.6911		3.4226	3.4226	3.5452	1.0984	1.1012	1.1012
H5	2.2654	1.0985	2.2668	3.4226		1.8393	3.1068	4.2726	3.9130	3.4733
H6	2.2654	1.0985	2.2668	3.4226	1.8393		3.1068	4.2726	3.4733	3.9130
H7	2.3052	2.4805	1.0838	3.5452	3.1068	3.1068		3.6410	4.2280	4.2280
H8	2.1390	3.6428	3.0546	1.0984	4.2726	4.2726	3.6410		1.7876	1.7876
H9	2.1255	3.2196	3.3355	1.1012	3.9130	3.4733	4.2280	1.7876		1.7658
H10	2.1255	3.2196	3.3355	1.1012	3.4733	3.9130	4.2280	1.7876	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.918	H1	C2	C6	119.538
C2	C3	C6	24.909	C2	C3	C10	72.418
C2	C6	C3	35.444	C2	C6	H4	49.543
C2	C6	H5	33.157	C3	C2	C6	119.647
C3	C6	H4	51.728	C3	C6	H5	66.064
C3	C10	H7	9.391	C3	C10	H8	65.259
C3	C10	H9	74.651	H4	C6	H5	74.413
C6	C3	C10	86.387	H7	C10	H8	58.867
H7	C10	H9	77.947	H8	C10	H9	60.403

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

using model chemistry: PBEPBE/daug-cc-pVTZ

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	1.287
2	C	-1.062
3	C	-1.392
4	C	0.323
5	H	-0.051
6	H	-0.051
7	H	0.306
8	H	0.205
9	H	0.218
10	H	0.218

	x	y	z	Total
	-0.194	0.918	0.000	0.938
CHELPG
AIM
ESP

	x	y	z
x	8.097	-0.660	0.000
y	-0.660	8.576	0.000
z	0.000	0.000	5.911

<r²>	80.789
(<r²>)^1/2	8.988

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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