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	hartrees
Energy at 0K	-155.745750
Energy at 298.15K
HF Energy	-155.574851
Nuclear repulsion energy	108.071091

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'	3317	3149	0.29	111.82	0.30	0.46
2	A'	3161	3000	18.02	82.32	0.73	0.84
3	A'	3080	2923	68.97	151.08	0.11	0.20
4	A'	3073	2917	29.07	131.83	0.02	0.04
5	A'	1874	1779	10.35	38.53	0.21	0.34
6	A'	1575	1495	9.42	16.34	0.40	0.57
7	A'	1533	1455	7.90	23.31	0.70	0.82
8	A'	1451	1378	0.26	15.12	0.62	0.76
9	A'	1224	1162	1.52	3.96	0.38	0.55
10	A'	1114	1058	8.21	1.65	0.25	0.41
11	A'	1093	1038	33.48	0.12	0.42	0.59
12	A'	998	947	3.04	9.89	0.47	0.64
13	A'	964	915	12.84	9.80	0.59	0.74
14	A'	688	653	0.18	15.93	0.59	0.74
15	A'	325	309	1.51	1.41	0.73	0.84
16	A"	3140	2980	51.31	88.57	0.75	0.86
17	A"	3135	2976	26.09	86.81	0.75	0.86
18	A"	1528	1450	7.03	18.36	0.75	0.86
19	A"	1150	1091	0.78	2.46	0.75	0.86
20	A"	1072	1017	0.86	3.83	0.75	0.86
21	A"	1011	960	2.25	13.26	0.75	0.86
22	A"	718	682	27.68	1.15	0.75	0.86
23	A"	295	280	9.96	1.29	0.75	0.86
24	A"	157	149	0.45	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.043	-1.330	0.000
C3	1.156	-0.415	0.000
C4	-0.842	1.395	0.000
H5	-0.321	-1.866	0.911
H6	-0.321	-1.866	-0.911
H7	2.233	-0.365	0.000
H8	-0.233	2.303	0.000
H9	-1.493	1.411	-0.880
H10	-1.493	1.411	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5096	1.2994	1.4788	2.2616	2.2616	2.2982	2.1363	2.1263	2.1263
C2	1.5096		1.5074	2.8397	1.0933	1.0933	2.4714	3.6376	3.2234	3.2234
C3	1.2994	1.5074		2.6956	2.2615	2.2615	1.0784	3.0520	3.3353	3.3353
C4	1.4788	2.8397	2.6956		3.4256	3.4256	3.5428	1.0929	1.0951	1.0951
H5	2.2616	1.0933	2.2615	3.4256		1.8230	3.0989	4.2678	3.9142	3.4801
H6	2.2616	1.0933	2.2615	3.4256	1.8230		3.0989	4.2678	3.4801	3.9142
H7	2.2982	2.4714	1.0784	3.5428	3.0989	3.0989		3.6328	4.2202	4.2202
H8	2.1363	3.6376	3.0520	1.0929	4.2678	4.2678	3.6328		1.7769	1.7769
H9	2.1263	3.2234	3.3353	1.0951	3.9142	3.4801	4.2202	1.7769		1.7607
H10	2.1263	3.2234	3.3353	1.0951	3.4801	3.9142	4.2202	1.7769	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.025	H1	C2	C6	119.806
C2	C3	C6	24.757	C2	C3	C10	72.608
C2	C6	C3	35.266	C2	C6	H4	49.486
C2	C6	H5	33.519	C3	C2	C6	119.977
C3	C6	H4	51.795	C3	C6	H5	66.231
C3	C10	H7	9.422	C3	C10	H8	65.228
C3	C10	H9	74.695	H4	C6	H5	74.569
C6	C3	C10	86.513	H7	C10	H8	58.797
H7	C10	H9	77.960	H8	C10	H9	60.303

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

using model chemistry: B2PLYP/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	0.151
2	C	-0.354
3	C	-0.194
4	C	-0.543
5	H	0.132
6	H	0.132
7	H	0.153
8	H	0.172
9	H	0.175
10	H	0.175

	x	y	z	Total
	-0.114	0.861	0.000	0.869
CHELPG
AIM
ESP

	x	y	z
x	6.380	-0.453	-0.002
y	-0.453	6.703	-0.001
z	-0.002	-0.001	4.144

<r²>	80.439
(<r²>)^1/2	8.969

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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