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	hartrees
Energy at 0K	-155.894243
Energy at 298.15K
HF Energy	-155.894243
Nuclear repulsion energy	108.159907

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'	3215	3169	0.74	130.08	0.31	0.47
2	A'	3052	3008	23.25	97.64	0.70	0.83
3	A'	2968	2925	25.34	297.97	0.01	0.02
4	A'	2963	2920	106.06	117.49	0.28	0.44
5	A'	1827	1801	15.11	71.36	0.15	0.26
6	A'	1501	1479	7.96	14.84	0.34	0.51
7	A'	1456	1435	10.18	16.11	0.60	0.75
8	A'	1378	1358	0.32	13.15	0.55	0.71
9	A'	1168	1152	1.60	6.41	0.42	0.59
10	A'	1059	1043	3.66	4.03	0.16	0.28
11	A'	1042	1027	38.89	0.36	0.41	0.58
12	A'	961	947	4.33	10.35	0.42	0.59
13	A'	918	905	14.85	5.82	0.49	0.66
14	A'	671	661	0.77	14.54	0.60	0.75
15	A'	315	310	1.96	1.76	0.75	0.86
16	A"	3020	2977	4.31	96.95	0.75	0.86
17	A"	3017	2974	78.85	118.64	0.75	0.86
18	A"	1451	1430	8.64	11.40	0.75	0.86
19	A"	1105	1089	1.19	0.93	0.75	0.86
20	A"	1029	1014	0.19	2.63	0.75	0.86
21	A"	969	956	2.42	6.46	0.75	0.86
22	A"	700	690	30.34	0.75	0.75	0.86
23	A"	284	280	13.05	0.53	0.75	0.86
24	A"	160	158	0.53	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.030	-1.327	0.000
C3	1.159	-0.401	0.000
C4	-0.854	1.382	0.000
H5	-0.304	-1.864	0.916
H6	-0.304	-1.864	-0.916
H7	2.238	-0.343	0.000
H8	-0.259	2.301	0.000
H9	-1.510	1.386	-0.881
H10	-1.510	1.386	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5069	1.2969	1.4747	2.2600	2.2600	2.2987	2.1374	2.1241	2.1241
C2	1.5069		1.5074	2.8311	1.0964	1.0964	2.4727	3.6355	3.2133	3.2133
C3	1.2969	1.5074		2.6897	2.2627	2.2627	1.0804	3.0523	3.3313	3.3313
C4	1.4747	2.8311	2.6897		3.4169	3.4169	3.5413	1.0957	1.0985	1.0985
H5	2.2600	1.0964	2.2627	3.4169		1.8319	3.1007	4.2650	3.9045	3.4664
H6	2.2600	1.0964	2.2627	3.4169	1.8319		3.1007	4.2650	3.4664	3.9045
H7	2.2987	2.4727	1.0804	3.5413	3.1007	3.1007		3.6374	4.2211	4.2211
H8	2.1374	3.6355	3.0523	1.0957	4.2650	4.2650	3.6374		1.7834	1.7834
H9	2.1241	3.2133	3.3313	1.0985	3.9045	3.4664	4.2211	1.7834		1.7626
H10	2.1241	3.2133	3.3313	1.0985	3.4664	3.9045	4.2211	1.7834	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.967	H1	C2	C6	119.647
C2	C3	C6	24.854	C2	C3	C10	72.353
C2	C6	C3	35.301	C2	C6	H4	49.540
C2	C6	H5	33.343	C3	C2	C6	119.845
C3	C6	H4	51.809	C3	C6	H5	66.120
C3	C10	H7	9.373	C3	C10	H8	65.319
C3	C10	H9	74.660	H4	C6	H5	74.451
C6	C3	C10	86.304	H7	C10	H8	58.942
H7	C10	H9	77.949	H8	C10	H9	60.386

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

using model chemistry: B97D3/TZVP

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	0.067
2	C	-0.247
3	C	-0.168
4	C	-0.337
5	H	0.100
6	H	0.100
7	H	0.109
8	H	0.123
9	H	0.126
10	H	0.126

	x	y	z	Total
	-0.205	0.906	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	7.545	-0.564	0.000
y	-0.564	7.960	0.000
z	0.000	0.000	5.249

<r²>	80.463
(<r²>)^1/2	8.970

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

using model chemistry: B97D3/TZVP

States and conformations

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