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	hartrees
Energy at 0K	-25.353562
Energy at 298.15K
HF Energy	-25.353562
Nuclear repulsion energy	58.308754

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'	3437	3105	0.11	95.74	0.33	0.49
2	A'	3274	2958	37.05	89.03	0.73	0.85
3	A'	3189	2881	39.70	208.55	0.00	0.00
4	A'	3178	2871	116.72	127.05	0.23	0.37
5	A'	1976	1785	21.09	68.63	0.18	0.30
6	A'	1649	1490	8.86	11.56	0.34	0.51
7	A'	1613	1457	6.81	14.78	0.66	0.80
8	A'	1534	1386	1.97	3.83	0.75	0.86
9	A'	1281	1157	4.53	6.19	0.48	0.65
10	A'	1182	1068	14.36	6.25	0.14	0.24
11	A'	1169	1056	28.26	0.32	0.69	0.82
12	A'	1046	945	5.35	12.81	0.41	0.58
13	A'	1023	924	19.18	10.28	0.30	0.46
14	A'	726	655	0.40	16.96	0.54	0.70
15	A'	342	309	1.60	1.17	0.71	0.83
16	A"	3254	2939	25.73	82.01	0.75	0.86
17	A"	3240	2927	99.16	112.82	0.75	0.86
18	A"	1610	1454	7.39	12.37	0.75	0.86
19	A"	1205	1089	3.40	1.43	0.75	0.86
20	A"	1140	1030	0.36	3.95	0.75	0.86
21	A"	1067	964	1.10	8.35	0.75	0.86
22	A"	825	746	54.93	2.45	0.75	0.86
23	A"	330	298	15.98	1.94	0.75	0.86
24	A"	160	145	0.29	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.173	0.000
C2	0.005	-1.334	0.000
C3	1.163	-0.370	0.000
C4	-0.893	1.370	0.000
H5	-0.251	-1.876	0.906
H6	-0.251	-1.876	-0.906
H7	2.232	-0.284	0.000
H8	-0.313	2.288	0.000
H9	-1.534	1.359	-0.877
H10	-1.534	1.359	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5068	1.2838	1.4940	2.2542	2.2542	2.2779	2.1379	2.1284	2.1284
C2	1.5068		1.5071	2.8496	1.0866	1.0866	2.4619	3.6356	3.2232	3.2232
C3	1.2838	1.5071		2.6941	2.2558	2.2558	1.0717	3.0403	3.3220	3.3220
C4	1.4940	2.8496	2.6941		3.4311	3.4311	3.5356	1.0852	1.0869	1.0869
H5	2.2542	1.0866	2.2558	3.4311		1.8129	3.0851	4.2615	3.9104	3.4799
H6	2.2542	1.0866	2.2558	3.4311	1.8129		3.0851	4.2615	3.4799	3.9104
H7	2.2779	2.4619	1.0717	3.5356	3.0851	3.0851		3.6177	4.2011	4.2011
H8	2.1379	3.6356	3.0403	1.0852	4.2615	4.2615	3.6177		1.7677	1.7677
H9	2.1284	3.2232	3.3220	1.0869	3.9104	3.4799	4.2011	1.7677		1.7549
H10	2.1284	3.2232	3.3220	1.0869	3.4799	3.9104	4.2011	1.7677	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.424	H1	C2	C6	119.863
C2	C3	C6	24.656	C2	C3	C10	73.059
C2	C6	C3	35.353	C2	C6	H4	49.596
C2	C6	H5	33.465	C3	C2	C6	119.991
C3	C6	H4	51.657	C3	C6	H5	66.308
C3	C10	H7	9.410	C3	C10	H8	65.250
C3	C10	H9	74.685	H4	C6	H5	74.682
C6	C3	C10	86.814	H7	C10	H8	58.835
H7	C10	H9	77.945	H8	C10	H9	60.239

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

using model chemistry: HF/CEP-121G*

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	0.192
2	C	-0.364
3	C	-0.370
4	C	-0.517
5	H	0.139
6	H	0.139
7	H	0.248
8	H	0.175
9	H	0.179
10	H	0.179

	x	y	z	Total
	-0.160	0.865	0.000	0.880
CHELPG
AIM
ESP

	x	y	z
x	6.934	-0.417	0.000
y	-0.417	7.103	0.000
z	0.000	0.000	4.678

<r²>	68.581
(<r²>)^1/2	8.281

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

using model chemistry: HF/CEP-121G*

States and conformations

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