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	hartrees
Energy at 0K	-155.897150
Energy at 298.15K
HF Energy	-155.897150
Nuclear repulsion energy	108.255878

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'	3316	3316	0.09	103.54	0.29	0.45
2	A'	3157	3157	16.54	84.39	0.73	0.84
3	A'	3058	3058	27.93	261.98	0.02	0.04
4	A'	3057	3057	72.99	35.81	0.64	0.78
5	A'	1906	1906	11.85	50.53	0.21	0.35
6	A'	1548	1548	7.76	15.50	0.40	0.57
7	A'	1500	1500	8.86	22.37	0.70	0.83
8	A'	1422	1422	0.16	13.72	0.62	0.77
9	A'	1213	1213	2.51	4.80	0.48	0.65
10	A'	1106	1106	15.77	2.32	0.23	0.37
11	A'	1088	1088	26.47	0.09	0.70	0.82
12	A'	996	996	6.05	9.96	0.47	0.64
13	A'	953	953	13.06	9.46	0.60	0.75
14	A'	698	698	0.48	16.71	0.58	0.74
15	A'	322	322	1.74	1.33	0.73	0.84
16	A"	3129	3129	6.47	84.75	0.75	0.86
17	A"	3123	3123	67.97	95.45	0.75	0.86
18	A"	1496	1496	8.30	17.69	0.75	0.86
19	A"	1135	1135	0.77	2.52	0.75	0.86
20	A"	1063	1063	1.21	5.41	0.75	0.86
21	A"	997	997	2.94	11.50	0.75	0.86
22	A"	743	743	30.33	1.16	0.75	0.86
23	A"	298	298	11.03	1.40	0.75	0.86
24	A"	152	152	0.49	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.026	-1.329	0.000
C3	1.158	-0.397	0.000
C4	-0.858	1.380	0.000
H5	-0.297	-1.867	0.913
H6	-0.297	-1.867	-0.913
H7	2.234	-0.332	0.000
H8	-0.264	2.297	0.000
H9	-1.509	1.382	-0.881
H10	-1.509	1.382	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5078	1.2933	1.4764	2.2598	2.2598	2.2915	2.1346	2.1213	2.1213
C2	1.5078		1.5068	2.8338	1.0940	1.0940	2.4695	3.6335	3.2128	3.2128
C3	1.2933	1.5068		2.6877	2.2611	2.2611	1.0775	3.0462	3.3246	3.3246
C4	1.4764	2.8338	2.6877		3.4193	3.4193	3.5347	1.0927	1.0949	1.0949
H5	2.2598	1.0940	2.2611	3.4193		1.8261	3.0973	4.2629	3.9038	3.4675
H6	2.2598	1.0940	2.2611	3.4193	1.8261		3.0973	4.2629	3.4675	3.9038
H7	2.2915	2.4695	1.0775	3.5347	3.0973	3.0973		3.6267	4.2099	4.2099
H8	2.1346	3.6335	3.0462	1.0927	4.2629	4.2629	3.6267		1.7785	1.7785
H9	2.1213	3.2128	3.3246	1.0949	3.9038	3.4675	4.2099	1.7785		1.7612
H10	2.1213	3.2128	3.3246	1.0949	3.4675	3.9038	4.2099	1.7785	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.809	H1	C2	C6	119.743
C2	C3	C6	24.790	C2	C3	C10	72.569
C2	C6	C3	35.275	C2	C6	H4	49.510
C2	C6	H5	33.425	C3	C2	C6	119.935
C3	C6	H4	51.714	C3	C6	H5	66.183
C3	C10	H7	9.419	C3	C10	H8	65.325
C3	C10	H9	74.641	H4	C6	H5	74.512
C6	C3	C10	86.471	H7	C10	H8	58.908
H7	C10	H9	77.926	H8	C10	H9	60.323

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

using model chemistry: wB97X-D/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	0.117
2	C	-0.286
3	C	-0.172
4	C	-0.445
5	H	0.105
6	H	0.105
7	H	0.130
8	H	0.146
9	H	0.150
10	H	0.150

	x	y	z	Total
	-0.161	0.905	0.000	0.919
CHELPG
AIM
ESP

	x	y	z
x	6.534	-0.473	0.000
y	-0.473	6.817	0.000
z	0.000	0.000	4.256

<r²>	79.965
(<r²>)^1/2	8.942

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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