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	hartrees
Energy at 0K	-155.939088
Energy at 298.15K
HF Energy	-155.939088
Nuclear repulsion energy	108.610470

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'	3270	3131	0.38	118.15	0.30	0.46
2	A'	3111	2979	15.43	82.19	0.70	0.82
3	A'	3026	2896	40.92	313.12	0.02	0.04
4	A'	3024	2895	63.73	72.02	0.30	0.46
5	A'	1869	1789	15.45	73.43	0.13	0.22
6	A'	1518	1454	4.27	8.72	0.38	0.55
7	A'	1474	1411	11.38	10.65	0.52	0.69
8	A'	1396	1337	0.38	8.20	0.48	0.65
9	A'	1197	1146	2.48	9.70	0.36	0.53
10	A'	1087	1041	6.23	5.84	0.12	0.22
11	A'	1069	1023	32.16	1.87	0.45	0.62
12	A'	983	941	7.06	7.68	0.18	0.31
13	A'	943	903	14.26	4.22	0.46	0.63
14	A'	687	658	0.95	13.94	0.56	0.72
15	A'	324	310	2.01	1.78	0.75	0.86
16	A"	3087	2955	35.27	106.49	0.75	0.86
17	A"	3081	2949	23.25	87.62	0.75	0.86
18	A"	1470	1407	9.22	5.40	0.75	0.86
19	A"	1120	1072	1.17	0.52	0.75	0.86
20	A"	1049	1004	0.29	2.07	0.75	0.86
21	A"	985	943	2.61	0.86	0.75	0.86
22	A"	735	704	34.11	1.56	0.75	0.86
23	A"	301	289	13.42	0.20	0.75	0.86
24	A"	162	155	0.44	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.035	-1.324	0.000
C3	1.151	-0.402	0.000
C4	-0.845	1.380	0.000
H5	-0.305	-1.857	0.913
H6	-0.305	-1.857	-0.913
H7	2.226	-0.346	0.000
H8	-0.247	2.292	0.000
H9	-1.497	1.389	-0.878
H10	-1.497	1.389	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5028	1.2890	1.4693	2.2514	2.2514	2.2866	2.1286	2.1158	2.1158
C2	1.5028		1.5024	2.8231	1.0910	1.0910	2.4633	3.6228	3.2043	3.2043
C3	1.2890	1.5024		2.6760	2.2521	2.2521	1.0761	3.0356	3.3150	3.3150
C4	1.4693	2.8231	2.6760		3.4066	3.4066	3.5227	1.0906	1.0933	1.0933
H5	2.2514	1.0910	2.2521	3.4066		1.8256	3.0860	4.2491	3.8936	3.4578
H6	2.2514	1.0910	2.2521	3.4066	1.8256		3.0860	4.2491	3.4578	3.8936
H7	2.2866	2.4633	1.0761	3.5227	3.0860	3.0860		3.6161	4.1998	4.1998
H8	2.1286	3.6228	3.0356	1.0906	4.2491	4.2491	3.6161		1.7745	1.7745
H9	2.1158	3.2043	3.3150	1.0933	3.8936	3.4578	4.1998	1.7745		1.7550
H10	2.1158	3.2043	3.3150	1.0933	3.4578	3.8936	4.1998	1.7745	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.800	H1	C2	C6	119.610
C2	C3	C6	24.885	C2	C3	C10	72.598
C2	C6	C3	35.412	C2	C6	H4	49.525
C2	C6	H5	33.213	C3	C2	C6	119.703
C3	C6	H4	51.671	C3	C6	H5	66.089
C3	C10	H7	9.416	C3	C10	H8	65.263
C3	C10	H9	74.651	H4	C6	H5	74.457
C6	C3	C10	86.542	H7	C10	H8	58.847
H7	C10	H9	77.940	H8	C10	H9	60.362

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

using model chemistry: B3PW91/6-311+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	0.148
2	C	-0.541
3	C	-0.004
4	C	-0.417
5	H	0.128
6	H	0.128
7	H	0.166
8	H	0.124
9	H	0.134
10	H	0.134

	x	y	z	Total
	-0.186	0.904	0.000	0.923
CHELPG
AIM
ESP

	x	y	z
x	7.559	-0.652	0.000
y	-0.652	7.968	0.000
z	0.000	0.000	5.535

<r²>	79.839
(<r²>)^1/2	8.935

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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