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	hartrees
Energy at 0K	-155.806640
Energy at 298.15K
HF Energy	-155.604660
Nuclear repulsion energy	108.148625

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'	3286	3286	0.37	122.82	0.32	0.48
2	A'	3137	3137	22.12	90.51	0.73	0.84
3	A'	3055	3055	71.41	204.03	0.09	0.17
4	A'	3053	3053	40.67	126.47	0.04	0.08
5	A'	1854	1854	12.12	44.72	0.20	0.34
6	A'	1550	1550	6.47	13.93	0.36	0.52
7	A'	1517	1517	10.12	17.39	0.65	0.78
8	A'	1435	1435	0.19	9.02	0.68	0.81
9	A'	1207	1207	2.33	5.53	0.42	0.60
10	A'	1095	1095	4.68	2.93	0.21	0.34
11	A'	1070	1070	40.71	0.30	0.21	0.35
12	A'	987	987	4.55	8.83	0.40	0.58
13	A'	946	946	16.37	6.62	0.50	0.66
14	A'	678	678	0.52	14.34	0.61	0.76
15	A'	323	323	1.80	1.49	0.74	0.85
16	A"	3120	3120	54.65	104.81	0.75	0.86
17	A"	3110	3110	29.31	92.13	0.75	0.86
18	A"	1510	1510	9.46	12.42	0.75	0.86
19	A"	1136	1136	0.92	1.76	0.75	0.86
20	A"	1062	1062	0.41	2.99	0.75	0.86
21	A"	1002	1002	2.25	7.28	0.75	0.86
22	A"	707	707	33.28	0.94	0.75	0.86
23	A"	292	292	13.43	0.98	0.75	0.86
24	A"	158	158	0.41	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.046	-1.332	0.000
C3	1.154	-0.413	0.000
C4	-0.838	1.394	0.000
H5	-0.320	-1.864	0.912
H6	-0.320	-1.864	-0.912
H7	2.230	-0.362	0.000
H8	-0.231	2.300	0.000
H9	-1.490	1.411	-0.878
H10	-1.490	1.411	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5109	1.2969	1.4767	2.2594	2.2594	2.2946	2.1343	2.1232	2.1232
C2	1.5109		1.5110	2.8388	1.0910	1.0910	2.4733	3.6368	3.2213	3.2213
C3	1.2969	1.5110		2.6900	2.2604	2.2604	1.0771	3.0464	3.3296	3.3296
C4	1.4767	2.8388	2.6900		3.4225	3.4225	3.5356	1.0911	1.0933	1.0933
H5	2.2594	1.0910	2.2604	3.4225		1.8244	3.0965	4.2636	3.9107	3.4770
H6	2.2594	1.0910	2.2604	3.4225	1.8244		3.0965	4.2636	3.4770	3.9107
H7	2.2946	2.4733	1.0771	3.5356	3.0965	3.0965		3.6258	4.2131	4.2131
H8	2.1343	3.6368	3.0464	1.0911	4.2636	4.2636	3.6258		1.7740	1.7740
H9	2.1232	3.2213	3.3296	1.0933	3.9107	3.4770	4.2131	1.7740		1.7561
H10	2.1232	3.2213	3.3296	1.0933	3.4770	3.9107	4.2131	1.7740	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.829	H1	C2	C6	119.662
C2	C3	C6	24.777	C2	C3	C10	72.698
C2	C6	C3	35.477	C2	C6	H4	49.551
C2	C6	H5	33.272	C3	C2	C6	119.746
C3	C6	H4	51.713	C3	C6	H5	66.199
C3	C10	H7	9.434	C3	C10	H8	65.214
C3	C10	H9	74.709	H4	C6	H5	74.542
C6	C3	C10	86.565	H7	C10	H8	58.766
H7	C10	H9	77.971	H8	C10	H9	60.332

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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	0.119
2	C	-0.421
3	C	-0.244
4	C	-0.738
5	H	0.193
6	H	0.193
7	H	0.201
8	H	0.228
9	H	0.234
10	H	0.234

	x	y	z	Total
	-0.113	0.846	0.000	0.854
CHELPG
AIM
ESP

	x	y	z
x	6.816	-0.493	-0.003
y	-0.493	7.221	-0.002
z	-0.003	-0.002	4.552

<r²>	80.599
(<r²>)^1/2	8.978

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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