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	hartrees
Energy at 0K	-155.092208
Energy at 298.15K
HF Energy	-155.092208
Nuclear repulsion energy	107.331316

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'	3305	3192	0.07	98.62	0.29	0.45
2	A'	3113	3006	17.43	85.59	0.72	0.83
3	A'	3074	2968	55.13	118.94	0.14	0.25
4	A'	3031	2928	21.10	157.63	0.02	0.04
5	A'	1820	1758	9.07	39.27	0.21	0.35
6	A'	1559	1505	6.74	15.75	0.43	0.60
7	A'	1550	1497	10.33	30.67	0.70	0.83
8	A'	1459	1409	1.25	24.48	0.54	0.70
9	A'	1182	1142	4.71	2.75	0.38	0.55
10	A'	1096	1058	3.95	1.62	0.34	0.51
11	A'	1071	1035	55.54	0.61	0.55	0.71
12	A'	966	933	1.03	8.66	0.67	0.81
13	A'	934	902	9.18	12.23	0.44	0.61
14	A'	640	618	0.22	15.82	0.60	0.75
15	A'	319	308	2.36	1.60	0.72	0.84
16	A"	3149	3041	51.16	84.38	0.75	0.86
17	A"	3081	2975	14.15	89.88	0.75	0.86
18	A"	1548	1495	8.75	22.60	0.75	0.86
19	A"	1130	1091	0.00	2.64	0.75	0.86
20	A"	1075	1039	3.53	5.60	0.75	0.86
21	A"	1013	979	3.59	14.60	0.75	0.86
22	A"	768	742	41.64	1.33	0.75	0.86
23	A"	307	296	16.02	1.55	0.75	0.86
24	A"	147	142	0.45	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	-0.080	-1.353	0.000
C3	1.151	-0.435	0.000
C4	-0.808	1.424	0.000
H5	-0.359	-1.867	0.920
H6	-0.359	-1.867	-0.920
H7	2.224	-0.396	0.000
H8	-0.167	2.313	0.000
H9	-1.459	1.452	-0.885
H10	-1.459	1.452	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5380	1.3066	1.4803	2.2758	2.2758	2.2982	2.1367	2.1265	2.1265
C2	1.5380		1.5361	2.8701	1.0905	1.0905	2.4950	3.6670	3.2484	3.2484
C3	1.3066	1.5361		2.7003	2.2758	2.2758	1.0735	3.0480	3.3401	3.3401
C4	1.4803	2.8701	2.7003		3.4464	3.4464	3.5360	1.0961	1.0991	1.0991
H5	2.2758	1.0905	2.2758	3.4464		1.8405	3.1117	4.2848	3.9354	3.4970
H6	2.2758	1.0905	2.2758	3.4464	1.8405		3.1117	4.2848	3.4970	3.9354
H7	2.2982	2.4950	1.0735	3.5360	3.1117	3.1117		3.6138	4.2146	4.2146
H8	2.1367	3.6670	3.0480	1.0961	4.2848	4.2848	3.6138		1.7867	1.7867
H9	2.1265	3.2484	3.3401	1.0991	3.9354	3.4970	4.2146	1.7867		1.7701
H10	2.1265	3.2484	3.3401	1.0991	3.4970	3.9354	4.2146	1.7867	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.306	H1	C2	C6	118.973
C2	C3	C6	24.743	C2	C3	C10	73.210
C2	C6	C3	36.127	C2	C6	H4	50.024
C2	C6	H5	32.444	C3	C2	C6	119.130
C3	C6	H4	51.499	C3	C6	H5	66.149
C3	C10	H7	9.519	C3	C10	H8	64.925
C3	C10	H9	74.634	H4	C6	H5	74.513
C6	C3	C10	86.801	H7	C10	H8	58.382
H7	C10	H9	77.878	H8	C10	H9	60.305

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

using model chemistry: TPSSh/3-21G*

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	0.007
2	C	-0.368
3	C	-0.189
4	C	-0.723
5	H	0.197
6	H	0.197
7	H	0.195
8	H	0.223
9	H	0.231
10	H	0.231

	x	y	z	Total
	-0.177	0.858	0.000	0.876
CHELPG
AIM
ESP

	x	y	z
x	6.149	-0.482	0.000
y	-0.482	6.612	0.000
z	0.000	0.000	3.815

<r²>	81.190
(<r²>)^1/2	9.011

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

using model chemistry: TPSSh/3-21G*

States and conformations

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