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	hartrees
Energy at 0K	-155.749415
Energy at 298.15K
HF Energy	-155.749415
Nuclear repulsion energy	108.336835

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'	3315	3160	0.11	107.40	0.30	0.46
2	A'	3158	3010	14.97	85.51	0.73	0.84
3	A'	3063	2920	17.50	252.72	0.01	0.01
4	A'	3061	2917	84.18	51.95	0.56	0.72
5	A'	1906	1816	10.91	52.60	0.21	0.35
6	A'	1556	1483	8.74	16.38	0.39	0.56
7	A'	1508	1437	9.73	23.36	0.69	0.82
8	A'	1428	1361	0.21	17.38	0.60	0.75
9	A'	1233	1175	1.13	4.99	0.46	0.63
10	A'	1117	1065	18.07	2.15	0.30	0.46
11	A'	1090	1038	23.87	0.18	0.70	0.83
12	A'	1003	956	7.61	9.56	0.50	0.67
13	A'	958	913	13.79	8.30	0.63	0.78
14	A'	707	674	0.59	16.06	0.58	0.74
15	A'	324	309	1.88	1.31	0.74	0.85
16	A"	3128	2981	5.73	88.04	0.75	0.86
17	A"	3120	2973	68.08	96.87	0.75	0.86
18	A"	1503	1433	8.71	17.83	0.75	0.86
19	A"	1142	1088	0.47	2.63	0.75	0.86
20	A"	1065	1015	1.20	5.40	0.75	0.86
21	A"	1001	954	3.22	11.42	0.75	0.86
22	A"	735	701	29.46	1.13	0.75	0.86
23	A"	301	287	11.01	1.23	0.75	0.86
24	A"	160	152	0.51	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.034	-1.323	0.000
C3	1.155	-0.409	0.000
C4	-0.847	1.384	0.000
H5	-0.312	-1.863	0.913
H6	-0.312	-1.863	-0.913
H7	2.233	-0.356	0.000
H8	-0.248	2.300	0.000
H9	-1.502	1.394	-0.880
H10	-1.502	1.394	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5036	1.2960	1.4725	2.2588	2.2588	2.2969	2.1350	2.1224	2.1224
C2	1.5036		1.4999	2.8271	1.0962	1.0962	2.4652	3.6301	3.2115	3.2115
C3	1.2960	1.4999		2.6873	2.2578	2.2578	1.0801	3.0508	3.3288	3.3288
C4	1.4725	2.8271	2.6873		3.4150	3.4150	3.5382	1.0944	1.0971	1.0971
H5	2.2588	1.0962	2.2578	3.4150		1.8262	3.0953	4.2623	3.9036	3.4674
H6	2.2588	1.0962	2.2578	3.4150	1.8262		3.0953	4.2623	3.4674	3.9036
H7	2.2969	2.4652	1.0801	3.5382	3.0953	3.0953		3.6354	4.2177	4.2177
H8	2.1350	3.6301	3.0508	1.0944	4.2623	4.2623	3.6354		1.7796	1.7796
H9	2.1224	3.2115	3.3288	1.0971	3.9036	3.4674	4.2177	1.7796		1.7607
H10	2.1224	3.2115	3.3288	1.0971	3.4674	3.9036	4.2177	1.7796	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.124	H1	C2	C6	119.833
C2	C3	C6	24.850	C2	C3	C10	72.415
C2	C6	C3	35.102	C2	C6	H4	49.409
C2	C6	H5	33.591	C3	C2	C6	120.048
C3	C6	H4	51.791	C3	C6	H5	66.145
C3	C10	H7	9.391	C3	C10	H8	65.354
C3	C10	H9	74.664	H4	C6	H5	74.491
C6	C3	C10	86.414	H7	C10	H8	58.963
H7	C10	H9	77.952	H8	C10	H9	60.349

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

using model chemistry: PBE1PBE/6-31G**

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	0.157
2	C	-0.394
3	C	-0.208
4	C	-0.619
5	H	0.152
6	H	0.152
7	H	0.169
8	H	0.194
9	H	0.198
10	H	0.198

	x	y	z	Total
	-0.147	0.898	0.000	0.910
CHELPG
AIM
ESP

	x	y	z
x	6.470	-0.511	0.000
y	-0.511	6.794	0.000
z	0.000	0.000	4.186

<r²>	79.914
(<r²>)^1/2	8.939

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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