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	hartrees
Energy at 0K	-155.944185
Energy at 298.15K
HF Energy	-155.944185
Nuclear repulsion energy	108.608514

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	3156	0.35	121.17	0.29	0.45
2	A'	3113	3004	15.23	83.91	0.70	0.83
3	A'	3028	2923	57.64	313.96	0.04	0.07
4	A'	3026	2921	50.09	117.61	0.12	0.22
5	A'	1869	1803	15.34	78.24	0.12	0.21
6	A'	1517	1464	4.76	10.18	0.31	0.47
7	A'	1472	1421	10.90	10.90	0.50	0.67
8	A'	1395	1347	0.39	8.15	0.47	0.64
9	A'	1197	1155	2.44	8.46	0.41	0.58
10	A'	1087	1049	6.15	5.23	0.12	0.22
11	A'	1067	1030	31.01	1.80	0.45	0.62
12	A'	983	949	6.82	7.32	0.19	0.32
13	A'	943	910	14.53	4.13	0.48	0.65
14	A'	687	663	0.90	14.26	0.55	0.71
15	A'	326	314	1.93	1.82	0.75	0.86
16	A"	3089	2981	38.32	115.01	0.75	0.86
17	A"	3082	2975	21.99	89.88	0.75	0.86
18	A"	1469	1417	8.81	5.45	0.75	0.86
19	A"	1119	1080	1.20	0.56	0.75	0.86
20	A"	1049	1013	0.30	2.05	0.75	0.86
21	A"	986	951	2.56	0.78	0.75	0.86
22	A"	736	710	33.52	1.37	0.75	0.86
23	A"	303	292	13.19	0.23	0.75	0.86
24	A"	162	157	0.43	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.036	-1.324	0.000
C3	1.151	-0.403	0.000
C4	-0.844	1.381	0.000
H5	-0.306	-1.857	0.913
H6	-0.306	-1.857	-0.913
H7	2.226	-0.347	0.000
H8	-0.246	2.292	0.000
H9	-1.496	1.389	-0.878
H10	-1.496	1.389	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5028	1.2892	1.4694	2.2511	2.2511	2.2867	2.1284	2.1154	2.1154
C2	1.5028		1.5025	2.8232	1.0909	1.0909	2.4632	3.6227	3.2038	3.2038
C3	1.2892	1.5025		2.6761	2.2518	2.2518	1.0760	3.0354	3.3148	3.3148
C4	1.4694	2.8232	2.6761		3.4063	3.4063	3.5228	1.0907	1.0934	1.0934
H5	2.2511	1.0909	2.2518	3.4063		1.8259	3.0856	4.2486	3.8930	3.4569
H6	2.2511	1.0909	2.2518	3.4063	1.8259		3.0856	4.2486	3.4569	3.8930
H7	2.2867	2.4632	1.0760	3.5228	3.0856	3.0856		3.6159	4.1996	4.1996
H8	2.1284	3.6227	3.0354	1.0907	4.2486	4.2486	3.6159		1.7750	1.7750
H9	2.1154	3.2038	3.3148	1.0934	3.8930	3.4569	4.1996	1.7750		1.7554
H10	2.1154	3.2038	3.3148	1.0934	3.4569	3.8930	4.1996	1.7750	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.805	H1	C2	C6	119.588
C2	C3	C6	24.890	C2	C3	C10	72.587
C2	C6	C3	35.429	C2	C6	H4	49.541
C2	C6	H5	33.188	C3	C2	C6	119.681
C3	C6	H4	51.680	C3	C6	H5	66.083
C3	C10	H7	9.413	C3	C10	H8	65.261
C3	C10	H9	74.646	H4	C6	H5	74.454
C6	C3	C10	86.532	H7	C10	H8	58.849
H7	C10	H9	77.937	H8	C10	H9	60.365

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	0.815
2	C	-0.688
3	C	-0.968
4	C	-0.541
5	H	0.229
6	H	0.229
7	H	0.257
8	H	0.223
9	H	0.223
10	H	0.223

	x	y	z	Total
	-0.180	0.912	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	7.694	-0.613	0.000
y	-0.613	8.096	0.000
z	0.000	0.000	5.642

<r²>	79.842
(<r²>)^1/2	8.935

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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