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	hartrees
Energy at 0K	-270.343094
Energy at 298.15K	-270.351761
HF Energy	-270.020265
Nuclear repulsion energy	230.389012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3265	9.89
2	A'	3193	3193	11.59
3	A'	3176	3176	12.78
4	A'	3164	3164	11.85
5	A'	3059	3059	4.25
6	A'	1765	1765	113.40
7	A'	1519	1519	9.52
8	A'	1499	1499	17.67
9	A'	1435	1435	112.46
10	A'	1407	1407	9.78
11	A'	1238	1238	12.13
12	A'	1208	1208	77.19
13	A'	1126	1126	13.97
14	A'	1073	1073	10.47
15	A'	982	982	51.12
16	A'	927	927	20.80
17	A'	823	823	2.33
18	A'	760	760	0.33
19	A'	595	595	10.49
20	A'	376	376	4.06
21	A'	243	243	3.93
22	A"	3251	3251	0.39
23	A"	3161	3161	17.54
24	A"	3122	3122	11.88
25	A"	1508	1508	11.25
26	A"	1482	1482	5.11
27	A"	1232	1232	0.31
28	A"	1141	1141	2.39
29	A"	1103	1103	1.97
30	A"	1066	1066	4.45
31	A"	889	889	0.20
32	A"	841	841	5.78
33	A"	609	609	1.57
34	A"	260	260	0.29
35	A"	144	144	0.06
36	A"	72	72	1.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.481	-0.555	0.000
C2	-0.280	-0.758	0.000
C3	0.299	-2.156	0.000
C4	0.700	0.367	0.000
C5	0.299	1.633	0.744
C6	0.299	1.633	-0.744
H7	-0.504	-2.890	0.000
H8	0.932	-2.303	-0.879
H9	0.932	-2.303	0.879
H10	1.751	0.103	0.000
H11	-0.661	1.595	1.242
H12	1.082	2.165	1.268
H13	-0.661	1.595	-1.242
H14	1.082	2.165	-1.268

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2175	2.3938	2.3672	2.9161	2.9161	2.5314	3.1065	3.1065	3.2975	2.6142	3.9462	2.6142	3.9462
C2	1.2175		1.5131	1.4921	2.5698	2.5698	2.1438	2.1516	2.1516	2.2058	2.6877	3.4652	2.6877	3.4652
C3	2.3938	1.5131		2.5548	3.8608	3.8608	1.0880	1.0934	1.0934	2.6852	4.0660	4.5707	4.0660	4.5707
C4	2.3672	1.4921	2.5548		1.5216	1.5216	3.4727	2.8208	2.8208	1.0836	2.2140	2.2329	2.2140	2.2329
C5	2.9161	2.5698	3.8608	1.5216		1.4884	4.6532	4.3040	3.9884	2.2362	1.0822	1.0824	2.2065	2.2240
C6	2.9161	2.5698	3.8608	1.5216	1.4884		4.6532	3.9884	4.3040	2.2362	2.2065	2.2240	1.0822	1.0824
H7	2.5314	2.1438	1.0880	3.4727	4.6532	4.6532		1.7833	1.7833	3.7473	4.6564	5.4478	4.6564	5.4478
H8	3.1065	2.1516	1.0934	2.8208	4.3040	3.9884	1.7833		1.7583	2.6892	4.7149	4.9594	4.2264	4.4873
H9	3.1065	2.1516	1.0934	2.8208	3.9884	4.3040	1.7833	1.7583		2.6892	4.2264	4.4873	4.7149	4.9594
H10	3.2975	2.2058	2.6852	1.0836	2.2362	2.2362	3.7473	2.6892	2.6892		3.0960	2.5112	3.0960	2.5112
H11	2.6142	2.6877	4.0660	2.2140	1.0822	2.2065	4.6564	4.7149	4.2264	3.0960		1.8346	2.4842	3.1089
H12	3.9462	3.4652	4.5707	2.2329	1.0824	2.2240	5.4478	4.9594	4.4873	2.5112	1.8346		3.1089	2.5360
H13	2.6142	2.6877	4.0660	2.2140	2.2065	1.0822	4.6564	4.2264	4.7149	3.0960	2.4842	3.1089		1.8346
H14	3.9462	3.4652	4.5707	2.2329	2.2240	1.0824	5.4478	4.4873	4.9594	2.5112	3.1089	2.5360	1.8346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.115	O1	C2	C4	121.435
C2	C3	H7	109.942	C2	C3	H8	110.235
C2	C3	H9	110.235	C2	C4	C5	117.004
C2	C4	C6	117.004	C2	C4	H10	116.937
C3	C2	C4	116.450	C4	C5	C6	60.719
C4	C5	H11	115.453	C4	C5	H12	117.067
C4	C6	C5	60.719	C4	C6	H13	115.453
C4	C6	H14	117.067	C5	C4	C6	58.561
C5	C4	H10	117.274	C5	C6	H13	117.392
C5	C6	H14	118.941	C6	C4	H10	117.274
C6	C5	H11	117.392	C6	C5	H12	118.941
H7	C3	H8	109.671	H7	C3	H9	109.671
H8	C3	H9	107.040	H11	C5	H12	115.890
H13	C6	H14	115.890

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)

using model chemistry: B2PLYP=FULL/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)