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	hartrees
Energy at 0K	-154.888951
Energy at 298.15K
HF Energy	-154.888951
Nuclear repulsion energy	109.022940

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'	3446	3120	0.35	89.50	0.30	0.46
2	A'	3252	2945	24.72	80.11	0.73	0.85
3	A'	3171	2871	21.46	206.73	0.00	0.01
4	A'	3167	2868	100.51	66.68	0.35	0.52
5	A'	2012	1822	15.68	53.80	0.21	0.34
6	A'	1651	1495	8.23	12.17	0.38	0.56
7	A'	1600	1449	6.67	17.22	0.70	0.82
8	A'	1530	1385	0.96	6.40	0.66	0.79
9	A'	1292	1170	3.97	5.58	0.46	0.63
10	A'	1200	1087	17.75	3.07	0.14	0.25
11	A'	1186	1074	24.59	0.18	0.30	0.46
12	A'	1053	954	2.18	9.96	0.46	0.63
13	A'	1036	938	17.06	11.11	0.40	0.57
14	A'	735	665	0.20	16.93	0.52	0.68
15	A'	349	316	1.40	1.29	0.71	0.83
16	A"	3230	2925	14.12	78.85	0.75	0.86
17	A"	3222	2918	78.68	91.49	0.75	0.86
18	A"	1598	1447	5.98	13.30	0.75	0.86
19	A"	1215	1100	2.36	1.64	0.75	0.86
20	A"	1150	1041	1.40	4.24	0.75	0.86
21	A"	1070	969	1.56	8.63	0.75	0.86
22	A"	855	774	32.13	1.14	0.75	0.86
23	A"	340	308	9.25	1.42	0.75	0.86
24	A"	170	154	0.28	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.172	0.000
C2	0.006	-1.323	0.000
C3	1.154	-0.367	0.000
C4	-0.885	1.358	0.000
H5	-0.251	-1.866	0.903
H6	-0.251	-1.866	-0.903
H7	2.218	-0.281	0.000
H8	-0.310	2.277	0.000
H9	-1.528	1.347	-0.875
H10	-1.528	1.347	0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4952	1.2740	1.4798	2.2429	2.2429	2.2634	2.1278	2.1172	2.1172
C2	1.4952		1.4944	2.8252	1.0844	1.0844	2.4452	3.6141	3.2017	3.2017
C3	1.2740	1.4944		2.6712	2.2440	2.2440	1.0667	3.0227	3.3017	3.3017
C4	1.4798	2.8252	2.6712		3.4073	3.4073	3.5089	1.0842	1.0861	1.0861
H5	2.2429	1.0844	2.2440	3.4073		1.8067	3.0692	4.2404	3.8882	3.4577
H6	2.2429	1.0844	2.2440	3.4073	1.8067		3.0692	4.2404	3.4577	3.8882
H7	2.2634	2.4452	1.0667	3.5089	3.0692	3.0692		3.5961	4.1770	4.1770
H8	2.1278	3.6141	3.0227	1.0842	4.2404	4.2404	3.5961		1.7646	1.7646
H9	2.1172	3.2017	3.3017	1.0861	3.8882	3.4577	4.1770	1.7646		1.7505
H10	2.1172	3.2017	3.3017	1.0861	3.4577	3.8882	4.1770	1.7646	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.448	H1	C2	C6	119.952
C2	C3	C6	24.710	C2	C3	C10	73.008
C2	C6	C3	35.176	C2	C6	H4	49.457
C2	C6	H5	33.591	C3	C2	C6	120.114
C3	C6	H4	51.546	C3	C6	H5	66.262
C3	C10	H7	9.418	C3	C10	H8	65.249
C3	C10	H9	74.627	H4	C6	H5	74.626
C6	C3	C10	86.834	H7	C10	H8	58.834
H7	C10	H9	77.904	H8	C10	H9	60.264

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

using model chemistry: HF/6-31G(2df,p)

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	0.180
2	C	-0.345
3	C	-0.224
4	C	-0.479
5	H	0.112
6	H	0.112
7	H	0.177
8	H	0.154
9	H	0.157
10	H	0.157

	x	y	z	Total
	-0.104	0.923	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	6.433	-0.465	0.000
y	-0.465	6.646	0.000
z	0.000	0.000	4.346

<r²>	79.465
(<r²>)^1/2	8.914

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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