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	hartrees
Energy at 0K	-155.957523
Energy at 298.15K
HF Energy	-155.957523
Nuclear repulsion energy	108.773496

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'	3290	3290	0.52	114.85	0.30	0.46
2	A'	3130	3130	15.08	80.55	0.70	0.82
3	A'	3042	3042	19.09	325.96	0.01	0.01
4	A'	3041	3041	84.64	54.15	0.63	0.78
5	A'	1882	1882	15.60	73.92	0.12	0.22
6	A'	1527	1527	4.16	8.39	0.38	0.55
7	A'	1481	1481	11.44	10.37	0.52	0.68
8	A'	1404	1404	0.38	7.52	0.50	0.66
9	A'	1208	1208	2.51	9.83	0.37	0.54
10	A'	1097	1097	8.59	6.92	0.14	0.24
11	A'	1079	1079	29.52	1.40	0.53	0.69
12	A'	991	991	8.08	7.62	0.17	0.30
13	A'	950	950	14.19	4.03	0.47	0.64
14	A'	695	695	1.04	13.80	0.56	0.71
15	A'	325	325	1.98	1.73	0.75	0.86
16	A"	3103	3103	19.21	94.57	0.75	0.86
17	A"	3099	3099	39.20	96.64	0.75	0.86
18	A"	1477	1477	9.40	5.23	0.75	0.86
19	A"	1125	1125	1.19	0.50	0.75	0.86
20	A"	1055	1055	0.28	2.09	0.75	0.86
21	A"	991	991	2.67	0.77	0.75	0.86
22	A"	743	743	34.73	1.67	0.75	0.86
23	A"	303	303	13.48	0.21	0.75	0.86
24	A"	163	163	0.43	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.032	-1.321	0.000
C3	1.151	-0.400	0.000
C4	-0.846	1.376	0.000
H5	-0.304	-1.855	0.911
H6	-0.304	-1.855	-0.911
H7	2.224	-0.343	0.000
H8	-0.252	2.289	0.000
H9	-1.498	1.383	-0.876
H10	-1.498	1.383	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4996	1.2875	1.4673	2.2481	2.2481	2.2837	2.1259	2.1128	2.1128
C2	1.4996		1.4994	2.8180	1.0899	1.0899	2.4593	3.6169	3.1984	3.1984
C3	1.2875	1.4994		2.6727	2.2496	2.2496	1.0747	3.0325	3.3107	3.3107
C4	1.4673	2.8180	2.6727		3.4008	3.4008	3.5185	1.0892	1.0919	1.0919
H5	2.2481	1.0899	2.2496	3.4008		1.8219	3.0829	4.2429	3.8865	3.4513
H6	2.2481	1.0899	2.2496	3.4008	1.8219		3.0829	4.2429	3.4513	3.8865
H7	2.2837	2.4593	1.0747	3.5185	3.0829	3.0829		3.6126	4.1946	4.1946
H8	2.1259	3.6169	3.0325	1.0892	4.2429	4.2429	3.6126		1.7724	1.7724
H9	2.1128	3.1984	3.3107	1.0919	3.8865	3.4513	4.1946	1.7724		1.7527
H10	2.1128	3.1984	3.3107	1.0919	3.4513	3.8865	4.1946	1.7724	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.848	H1	C2	C6	119.648
C2	C3	C6	24.860	C2	C3	C10	72.537
C2	C6	C3	35.333	C2	C6	H4	49.521
C2	C6	H5	33.302	C3	C2	C6	119.807
C3	C6	H4	51.703	C3	C6	H5	66.113
C3	C10	H7	9.410	C3	C10	H8	65.288
C3	C10	H9	74.650	H4	C6	H5	74.463
C6	C3	C10	86.470	H7	C10	H8	58.878
H7	C10	H9	77.940	H8	C10	H9	60.366

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.158
2	C	-0.539
3	C	-0.007
4	C	-0.369
5	H	0.121
6	H	0.121
7	H	0.153
8	H	0.113
9	H	0.124
10	H	0.124

	x	y	z	Total
	-0.187	0.905	0.000	0.924
CHELPG
AIM
ESP

	x	y	z
x	7.528	-0.643	0.000
y	-0.643	7.915	0.000
z	0.000	0.000	5.518

<r²>	79.647
(<r²>)^1/2	8.925

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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