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	hartrees
Energy at 0K	-155.914393
Energy at 298.15K
HF Energy	-155.914393
Nuclear repulsion energy	107.685473

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'	3175	3157	0.56	140.94	0.31	0.47
2	A'	3008	2992	21.15	96.51	0.68	0.81
3	A'	2941	2925	75.06	218.55	0.08	0.15
4	A'	2937	2921	41.24	194.10	0.06	0.11
5	A'	1791	1781	15.67	72.98	0.13	0.23
6	A'	1486	1478	5.67	10.05	0.36	0.53
7	A'	1448	1440	10.64	12.29	0.51	0.67
8	A'	1371	1363	0.29	11.51	0.44	0.61
9	A'	1140	1133	2.27	11.42	0.31	0.48
10	A'	1045	1039	1.28	3.76	0.09	0.16
11	A'	1019	1013	40.14	2.38	0.31	0.48
12	A'	938	933	1.24	9.19	0.20	0.34
13	A'	910	905	13.64	5.87	0.38	0.55
14	A'	640	636	0.38	14.84	0.60	0.75
15	A'	314	312	1.76	2.29	0.75	0.86
16	A"	2995	2979	49.87	124.60	0.75	0.86
17	A"	2976	2960	18.26	94.19	0.75	0.86
18	A"	1442	1434	7.77	5.91	0.75	0.86
19	A"	1091	1085	1.29	0.54	0.75	0.86
20	A"	1020	1014	0.21	1.40	0.75	0.86
21	A"	960	954	2.23	0.93	0.75	0.86
22	A"	695	691	32.41	1.81	0.75	0.86
23	A"	286	285	12.88	0.15	0.75	0.86
24	A"	160	159	0.39	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.038	-1.340	0.000
C3	1.160	-0.404	0.000
C4	-0.849	1.393	0.000
H5	-0.309	-1.876	0.917
H6	-0.309	-1.876	-0.917
H7	2.240	-0.344	0.000
H8	-0.248	2.310	0.000
H9	-1.506	1.406	-0.882
H10	-1.506	1.406	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5206	1.2989	1.4811	2.2725	2.2725	2.3003	2.1447	2.1330	2.1330
C2	1.5206		1.5203	2.8515	1.0961	1.0961	2.4861	3.6565	3.2367	3.2367
C3	1.2989	1.5203		2.6960	2.2733	2.2733	1.0814	3.0576	3.3413	3.3413
C4	1.4811	2.8515	2.6960		3.4383	3.4383	3.5441	1.0968	1.0995	1.0995
H5	2.2725	1.0961	2.2733	3.4383		1.8333	3.1127	4.2862	3.9294	3.4940
H6	2.2725	1.0961	2.2733	3.4383	1.8333		3.1127	4.2862	3.4940	3.9294
H7	2.3003	2.4861	1.0814	3.5441	3.1127	3.1127		3.6374	4.2278	4.2278
H8	2.1447	3.6565	3.0576	1.0968	4.2862	4.2862	3.6374		1.7831	1.7831
H9	2.1330	3.2367	3.3413	1.0995	3.9294	3.4940	4.2278	1.7831		1.7630
H10	2.1330	3.2367	3.3413	1.0995	3.4940	3.9294	4.2278	1.7831	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.571	H1	C2	C6	119.676
C2	C3	C6	24.742	C2	C3	C10	72.829
C2	C6	C3	35.486	C2	C6	H4	49.526
C2	C6	H5	33.255	C3	C2	C6	119.772
C3	C6	H4	51.547	C3	C6	H5	66.221
C3	C10	H7	9.454	C3	C10	H8	65.217
C3	C10	H9	74.703	H4	C6	H5	74.538
C6	C3	C10	86.633	H7	C10	H8	58.745
H7	C10	H9	77.965	H8	C10	H9	60.372

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

using model chemistry: BLYP/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	0.063
2	C	-0.505
3	C	0.034
4	C	-0.526
5	H	0.146
6	H	0.146
7	H	0.191
8	H	0.145
9	H	0.152
10	H	0.152

	x	y	z	Total
	-0.193	0.893	0.000	0.914
CHELPG
AIM
ESP

	x	y	z
x	7.966	-0.697	0.000
y	-0.697	8.455	0.000
z	0.000	0.000	5.773

<r²>	81.372
(<r²>)^1/2	9.021

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

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

States and conformations

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