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	hartrees
Energy at 0K	-156.025730
Energy at 298.15K
HF Energy	-156.025730
Nuclear repulsion energy	108.391225

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'	3256	3256	0.32	131.03	0.30	0.46
2	A'	3094	3094	20.54	88.57	0.70	0.82
3	A'	3015	3015	68.10	287.54	0.05	0.09
4	A'	3013	3013	51.61	128.57	0.10	0.18
5	A'	1849	1849	14.82	66.49	0.15	0.26
6	A'	1530	1530	6.80	12.58	0.31	0.48
7	A'	1491	1491	9.49	12.28	0.56	0.71
8	A'	1409	1409	0.27	8.67	0.47	0.64
9	A'	1193	1193	1.87	7.75	0.37	0.54
10	A'	1087	1087	7.07	3.99	0.12	0.21
11	A'	1067	1067	30.93	0.48	0.53	0.70
12	A'	980	980	4.42	8.76	0.28	0.43
13	A'	946	946	13.43	5.51	0.46	0.63
14	A'	683	683	0.57	14.80	0.55	0.71
15	A'	322	322	1.80	1.84	0.75	0.86
16	A"	3073	3073	49.27	116.06	0.75	0.86
17	A"	3063	3063	23.20	89.14	0.75	0.86
18	A"	1487	1487	7.31	6.62	0.75	0.86
19	A"	1121	1121	1.69	0.82	0.75	0.86
20	A"	1050	1050	0.17	2.35	0.75	0.86
21	A"	991	991	2.22	2.28	0.75	0.86
22	A"	733	733	31.19	0.73	0.75	0.86
23	A"	300	300	11.80	0.36	0.75	0.86
24	A"	163	163	0.40	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.036	-1.328	0.000
C3	1.153	-0.405	0.000
C4	-0.846	1.386	0.000
H5	-0.307	-1.860	0.913
H6	-0.307	-1.860	-0.913
H7	2.227	-0.350	0.000
H8	-0.244	2.296	0.000
H9	-1.497	1.394	-0.878
H10	-1.497	1.394	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5070	1.2921	1.4745	2.2547	2.2547	2.2889	2.1318	2.1192	2.1192
C2	1.5070		1.5051	2.8326	1.0906	1.0906	2.4657	3.6303	3.2121	3.2121
C3	1.2921	1.5051		2.6839	2.2541	2.2541	1.0758	3.0413	3.3213	3.3213
C4	1.4745	2.8326	2.6839		3.4152	3.4152	3.5294	1.0907	1.0935	1.0935
H5	2.2547	1.0906	2.2541	3.4152		1.8253	3.0880	4.2560	3.9010	3.4657
H6	2.2547	1.0906	2.2541	3.4152	1.8253		3.0880	4.2560	3.4657	3.9010
H7	2.2889	2.4657	1.0758	3.5294	3.0880	3.0880		3.6208	4.2051	4.2051
H8	2.1318	3.6303	3.0413	1.0907	4.2560	4.2560	3.6208		1.7759	1.7759
H9	2.1192	3.2121	3.3213	1.0935	3.9010	3.4657	4.2051	1.7759		1.7569
H10	2.1192	3.2121	3.3213	1.0935	3.4657	3.9010	4.2051	1.7759	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.803	H1	C2	C6	119.590
C2	C3	C6	24.855	C2	C3	C10	72.668
C2	C6	C3	35.453	C2	C6	H4	49.584
C2	C6	H5	33.196	C3	C2	C6	119.692
C3	C6	H4	51.705	C3	C6	H5	66.116
C3	C10	H7	9.415	C3	C10	H8	65.268
C3	C10	H9	74.663	H4	C6	H5	74.500
C6	C3	C10	86.576	H7	C10	H8	58.847
H7	C10	H9	77.942	H8	C10	H9	60.353

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

using model chemistry: TPSSh/cc-pVQZ

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	0.065
2	C	-0.269
3	C	-0.326
4	C	-0.480
5	H	0.137
6	H	0.137
7	H	0.215
8	H	0.169
9	H	0.176
10	H	0.176

	x	y	z	Total
	-0.166	0.893	0.000	0.908
CHELPG
AIM
ESP

	x	y	z
x	7.555	-0.622	0.000
y	-0.622	8.014	0.000
z	0.000	0.000	5.412

<r²>	80.161
(<r²>)^1/2	8.953

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

using model chemistry: TPSSh/cc-pVQZ

States and conformations

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