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	hartrees
Energy at 0K	-156.000117
Energy at 298.15K
HF Energy	-156.000117
Nuclear repulsion energy	108.383239

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'	3273	3160	0.38	117.23	0.30	0.47
2	A'	3100	2993	19.13	92.00	0.71	0.83
3	A'	3025	2920	71.88	220.21	0.09	0.16
4	A'	3022	2917	37.10	165.96	0.05	0.09
5	A'	1864	1799	15.48	67.46	0.15	0.27
6	A'	1528	1475	6.11	13.14	0.34	0.51
7	A'	1485	1434	10.25	14.84	0.61	0.76
8	A'	1411	1362	0.31	9.63	0.57	0.73
9	A'	1186	1145	2.90	6.49	0.42	0.59
10	A'	1084	1047	1.51	3.46	0.16	0.28
11	A'	1064	1027	43.91	0.92	0.24	0.38
12	A'	975	941	3.83	10.32	0.37	0.54
13	A'	942	910	15.26	6.13	0.46	0.63
14	A'	672	649	0.74	14.61	0.61	0.76
15	A'	324	313	1.90	1.70	0.75	0.85
16	A"	3084	2977	48.50	107.87	0.75	0.86
17	A"	3070	2964	19.89	90.17	0.75	0.86
18	A"	1481	1429	9.46	10.84	0.75	0.86
19	A"	1125	1086	1.31	0.92	0.75	0.86
20	A"	1054	1018	0.39	2.59	0.75	0.86
21	A"	988	954	2.17	6.38	0.75	0.86
22	A"	735	710	34.66	0.84	0.75	0.86
23	A"	298	288	13.86	0.68	0.75	0.86
24	A"	160	155	0.48	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.029	-1.330	0.000
C3	1.155	-0.395	0.000
C4	-0.854	1.380	0.000
H5	-0.296	-1.865	0.912
H6	-0.296	-1.865	-0.912
H7	2.229	-0.332	0.000
H8	-0.259	2.295	0.000
H9	-1.506	1.386	-0.878
H10	-1.506	1.386	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5081	1.2892	1.4743	2.2569	2.2569	2.2863	2.1327	2.1209	2.1209
C2	1.5081		1.5084	2.8325	1.0909	1.0909	2.4684	3.6320	3.2138	3.2138
C3	1.2892	1.5084		2.6805	2.2577	2.2577	1.0757	3.0387	3.3200	3.3200
C4	1.4743	2.8325	2.6805		3.4166	3.4166	3.5258	1.0914	1.0939	1.0939
H5	2.2569	1.0909	2.2577	3.4166		1.8249	3.0912	4.2588	3.9039	3.4690
H6	2.2569	1.0909	2.2577	3.4166	1.8249		3.0912	4.2588	3.4690	3.9039
H7	2.2863	2.4684	1.0757	3.5258	3.0912	3.0912		3.6176	4.2034	4.2034
H8	2.1327	3.6320	3.0387	1.0914	4.2588	4.2588	3.6176		1.7755	1.7755
H9	2.1209	3.2138	3.3200	1.0939	3.9039	3.4690	4.2034	1.7755		1.7568
H10	2.1209	3.2138	3.3200	1.0939	3.4690	3.9039	4.2034	1.7755	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.604	H1	C2	C6	119.677
C2	C3	C6	24.809	C2	C3	C10	72.755
C2	C6	C3	35.464	C2	C6	H4	49.512
C2	C6	H5	33.234	C3	C2	C6	119.727
C3	C6	H4	51.588	C3	C6	H5	66.162
C3	C10	H7	9.426	C3	C10	H8	65.223
C3	C10	H9	74.658	H4	C6	H5	74.510
C6	C3	C10	86.637	H7	C10	H8	58.792
H7	C10	H9	77.937	H8	C10	H9	60.347

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

using model chemistry: B3LYP/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	0.036
2	C	-0.257
3	C	-0.151
4	C	-0.369
5	H	0.106
6	H	0.106
7	H	0.130
8	H	0.129
9	H	0.134
10	H	0.134

	x	y	z	Total
	-0.186	0.891	0.000	0.910
CHELPG
AIM
ESP

	x	y	z
x	7.386	-0.514	0.000
y	-0.514	7.771	0.000
z	0.000	0.000	5.163

<r²>	80.343
(<r²>)^1/2	8.963

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

using model chemistry: B3LYP/TZVP

States and conformations

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