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	hartrees
Energy at 0K	-155.959822
Energy at 298.15K
HF Energy	-155.959822
Nuclear repulsion energy	107.933773

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'	3279	3157	0.27	131.44	0.33	0.49
2	A'	3112	2996	20.40	98.65	0.70	0.82
3	A'	3030	2917	71.26	196.09	0.09	0.17
4	A'	3027	2914	43.87	162.06	0.06	0.12
5	A'	1863	1793	16.43	70.57	0.13	0.24
6	A'	1530	1473	7.50	12.39	0.45	0.62
7	A'	1485	1429	10.72	15.56	0.58	0.73
8	A'	1409	1357	0.17	12.34	0.67	0.81
9	A'	1188	1144	2.90	11.18	0.31	0.47
10	A'	1081	1041	2.14	4.83	0.14	0.24
11	A'	1065	1026	43.84	1.82	0.16	0.27
12	A'	977	940	4.76	10.26	0.25	0.41
13	A'	941	906	14.89	6.23	0.47	0.64
14	A'	674	649	0.64	15.23	0.62	0.76
15	A'	322	310	1.91	1.72	0.74	0.85
16	A"	3091	2976	46.36	117.45	0.75	0.86
17	A"	3082	2967	24.32	99.82	0.75	0.86
18	A"	1481	1426	9.38	9.04	0.75	0.86
19	A"	1123	1081	0.75	0.65	0.75	0.86
20	A"	1049	1010	0.28	1.76	0.75	0.86
21	A"	985	949	2.46	3.74	0.75	0.86
22	A"	719	692	38.35	2.02	0.75	0.86
23	A"	295	284	14.73	0.38	0.75	0.86
24	A"	161	155	0.52	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.033	-1.334	0.000
C3	1.160	-0.403	0.000
C4	-0.854	1.388	0.000
H5	-0.304	-1.871	0.915
H6	-0.304	-1.871	-0.915
H7	2.238	-0.345	0.000
H8	-0.254	2.304	0.000
H9	-1.507	1.397	-0.881
H10	-1.507	1.397	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5137	1.2983	1.4795	2.2658	2.2658	2.2987	2.1394	2.1279	2.1279
C2	1.5137		1.5134	2.8427	1.0948	1.0948	2.4769	3.6443	3.2251	3.2251
C3	1.2983	1.5134		2.6951	2.2662	2.2662	1.0793	3.0543	3.3360	3.3360
C4	1.4795	2.8427	2.6951		3.4291	3.4291	3.5444	1.0945	1.0970	1.0970
H5	2.2658	1.0948	2.2662	3.4291		1.8295	3.1026	4.2741	3.9174	3.4817
H6	2.2658	1.0948	2.2662	3.4291	1.8295		3.1026	4.2741	3.4817	3.9174
H7	2.2987	2.4769	1.0793	3.5444	3.1026	3.1026		3.6373	4.2233	4.2233
H8	2.1394	3.6443	3.0543	1.0945	4.2741	4.2741	3.6373		1.7804	1.7804
H9	2.1279	3.2251	3.3360	1.0970	3.9174	3.4817	4.2233	1.7804		1.7619
H10	2.1279	3.2251	3.3360	1.0970	3.4817	3.9174	4.2233	1.7804	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.796	H1	C2	C6	119.732
C2	C3	C6	24.788	C2	C3	C10	72.608
C2	C6	C3	35.419	C2	C6	H4	49.498
C2	C6	H5	33.333	C3	C2	C6	119.792
C3	C6	H4	51.709	C3	C6	H5	66.194
C3	C10	H7	9.391	C3	C10	H8	65.266
C3	C10	H9	74.688	H4	C6	H5	74.529
C6	C3	C10	86.515	H7	C10	H8	58.865
H7	C10	H9	77.960	H8	C10	H9	60.342

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.191
2	C	-0.337
3	C	-0.078
4	C	-0.655
5	H	0.127
6	H	0.127
7	H	0.130
8	H	0.163
9	H	0.166
10	H	0.166

	x	y	z	Total
	-0.205	0.888	0.000	0.912
CHELPG
AIM
ESP

	x	y	z
x	7.428	-0.608	0.000
y	-0.608	7.717	0.000
z	0.000	0.000	5.176

<r²>	80.944
(<r²>)^1/2	8.997

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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