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	hartrees
Energy at 0K	-155.922358
Energy at 298.15K
HF Energy	-155.922358
Nuclear repulsion energy	108.129153

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'	3300	3163	0.40	121.01	0.29	0.45
2	A'	3149	3017	15.74	82.34	0.72	0.84
3	A'	3049	2922	18.96	351.94	0.01	0.01
4	A'	3047	2920	93.55	76.38	0.41	0.58
5	A'	1887	1808	15.48	79.74	0.12	0.21
6	A'	1514	1451	4.79	9.16	0.33	0.50
7	A'	1458	1398	10.83	10.88	0.49	0.66
8	A'	1385	1327	0.23	6.94	0.52	0.69
9	A'	1208	1158	2.24	9.19	0.43	0.60
10	A'	1091	1046	11.61	8.19	0.15	0.27
11	A'	1064	1019	22.19	0.72	0.60	0.75
12	A'	989	948	10.74	7.15	0.16	0.28
13	A'	941	901	13.34	3.80	0.51	0.68
14	A'	692	663	1.08	14.85	0.56	0.72
15	A'	323	309	1.90	1.74	0.75	0.86
16	A"	3119	2989	0.47	81.79	0.75	0.86
17	A"	3115	2985	63.49	125.44	0.75	0.86
18	A"	1454	1394	8.87	5.39	0.75	0.86
19	A"	1111	1064	1.24	0.51	0.75	0.86
20	A"	1040	996	0.09	2.13	0.75	0.86
21	A"	979	938	2.43	0.74	0.75	0.86
22	A"	705	676	34.97	1.67	0.75	0.86
23	A"	293	281	13.84	0.26	0.75	0.86
24	A"	166	159	0.36	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.056	-1.327	0.000
C3	1.151	-0.423	0.000
C4	-0.827	1.398	0.000
H5	-0.338	-1.860	0.917
H6	-0.338	-1.860	-0.917
H7	2.233	-0.382	0.000
H8	-0.207	2.303	0.000
H9	-1.481	1.416	-0.883
H10	-1.481	1.416	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5076	1.2991	1.4725	2.2619	2.2619	2.3023	2.1331	2.1213	2.1213
C2	1.5076		1.5080	2.8321	1.0976	1.0976	2.4760	3.6328	3.2144	3.2144
C3	1.2991	1.5080		2.6883	2.2633	2.2633	1.0825	3.0450	3.3295	3.3295
C4	1.4725	2.8321	2.6883		3.4203	3.4203	3.5397	1.0964	1.0989	1.0989
H5	2.2619	1.0976	2.2633	3.4203		1.8340	3.1035	4.2648	3.9089	3.4701
H6	2.2619	1.0976	2.2633	3.4203	1.8340		3.1035	4.2648	3.4701	3.9089
H7	2.3023	2.4760	1.0825	3.5397	3.1035	3.1035		3.6277	4.2191	4.2191
H8	2.1331	3.6328	3.0450	1.0964	4.2648	4.2648	3.6277		1.7856	1.7856
H9	2.1213	3.2144	3.3295	1.0989	3.9089	3.4701	4.2191	1.7856		1.7657
H10	2.1213	3.2144	3.3295	1.0989	3.4701	3.9089	4.2191	1.7856	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.037	H1	C2	C6	119.680
C2	C3	C6	24.892	C2	C3	C10	72.453
C2	C6	C3	35.330	C2	C6	H4	49.435
C2	C6	H5	33.334	C3	C2	C6	119.779
C3	C6	H4	51.709	C3	C6	H5	66.099
C3	C10	H7	9.438	C3	C10	H8	65.124
C3	C10	H9	74.623	H4	C6	H5	74.448
C6	C3	C10	86.468	H7	C10	H8	58.692
H7	C10	H9	77.922	H8	C10	H9	60.368

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.097
2	C	0.706
3	C	0.453
4	C	0.070
5	H	-0.362
6	H	-0.362
7	H	-0.544
8	H	-0.047
9	H	-0.005
10	H	-0.005

	x	y	z	Total
	-0.167	0.914	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	7.725	-0.614	0.000
y	-0.614	8.158	0.000
z	0.000	0.000	5.666

<r²>	80.416
(<r²>)^1/2	8.968

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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