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	hartrees
Energy at 0K	-266.684491
Energy at 298.15K	-266.692703
HF Energy	-266.567656
Nuclear repulsion energy	224.626501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3591	1.04
2	A'	3535	3535	0.41
3	A'	3496	3496	0.71
4	A'	3437	3437	1.58
5	A'	3344	3344	0.46
6	A'	1814	1814	18.00
7	A'	1687	1687	5.59
8	A'	1646	1646	5.58
9	A'	1559	1559	4.07
10	A'	1500	1500	28.80
11	A'	1323	1323	4.13
12	A'	1242	1242	74.18
13	A'	1233	1233	27.92
14	A'	1179	1179	6.93
15	A'	1069	1069	19.77
16	A'	1012	1012	0.16
17	A'	855	855	0.42
18	A'	780	780	0.98
19	A'	579	579	7.43
20	A'	361	361	1.04
21	A'	208	208	1.22
22	A"	3585	3585	0.01
23	A"	3514	3514	0.14
24	A"	3429	3429	3.11
25	A"	1689	1689	4.26
26	A"	1607	1607	0.19
27	A"	1312	1312	0.02
28	A"	1254	1254	0.39
29	A"	1226	1226	0.77
30	A"	1129	1129	1.91
31	A"	1028	1028	2.38
32	A"	906	906	1.08
33	A"	593	593	0.26
34	A"	245	245	0.03
35	A"	148	148	0.02
36	A"	34	34	0.61

Atom	x (Å)	y (Å)	z (Å)
O1	-1.556	-0.587	0.000
C2	-0.314	-0.780	0.000
C3	0.329	-2.206	0.000
C4	0.702	0.389	0.000
C5	0.329	1.671	0.759
C6	0.329	1.671	-0.759
H7	-0.454	-2.977	0.000
H8	0.962	-2.333	-0.891
H9	0.962	-2.333	0.891
H10	1.758	0.096	0.000
H11	-0.643	1.678	1.264
H12	1.126	2.207	1.285
H13	-0.643	1.678	-1.264
H14	1.126	2.207	-1.285

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2566	2.4846	2.4594	3.0378	3.0378	2.6313	3.1912	3.1912	3.3835	2.7499	4.0805	2.7499	4.0805
C2	1.2566		1.5640	1.5487	2.6456	2.6456	2.2011	2.1988	2.1988	2.2498	2.7840	3.5565	2.7840	3.5565
C3	2.4846	1.5640		2.6212	3.9506	3.9506	1.0993	1.1009	1.1009	2.7091	4.1989	4.6646	4.1989	4.6646
C4	2.4594	1.5487	2.6212		1.5362	1.5362	3.5586	2.8757	2.8757	1.0963	2.2518	2.2665	2.2518	2.2665
C5	3.0378	2.6456	3.9506	1.5362		1.5188	4.7742	4.3770	4.0558	2.2585	1.0956	1.0950	2.2449	2.2588
C6	3.0378	2.6456	3.9506	1.5362	1.5188		4.7742	4.0558	4.3770	2.2585	2.2449	2.2588	1.0956	1.0950
H7	2.6313	2.2011	1.0993	3.5586	4.7742	4.7742		1.7936	1.7936	3.7863	4.8274	5.5696	4.8274	5.5696
H8	3.1912	2.1988	1.1009	2.8757	4.3770	4.0558	1.7936		1.7829	2.7066	4.8285	5.0371	4.3368	4.5597
H9	3.1912	2.1988	1.1009	2.8757	4.0558	4.3770	1.7936	1.7829		2.7066	4.3368	4.5597	4.8285	5.0371
H10	3.3835	2.2498	2.7091	1.0963	2.2585	2.2585	3.7863	2.7066	2.7066		3.1417	2.5510	3.1417	2.5510
H11	2.7499	2.7840	4.1989	2.2518	1.0956	2.2449	4.8274	4.8285	4.3368	3.1417		1.8472	2.5277	3.1478
H12	4.0805	3.5565	4.6646	2.2665	1.0950	2.2588	5.5696	5.0371	4.5597	2.5510	1.8472		3.1478	2.5700
H13	2.7499	2.7840	4.1989	2.2518	2.2449	1.0956	4.8274	4.3368	4.8285	3.1417	2.5277	3.1478		1.8472
H14	4.0805	3.5565	4.6646	2.2665	2.2588	1.0950	5.5696	4.5597	5.0371	2.5510	3.1478	2.5700	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.126	O1	C2	C4	122.151
C2	C3	H7	110.250	C2	C3	H8	109.984
C2	C3	H9	109.984	C2	C4	C5	118.092
C2	C4	C6	118.092	C2	C4	H10	115.487
C3	C2	C4	114.723	C4	C5	C6	60.374
C4	C5	H11	116.653	C4	C5	H12	117.973
C4	C6	C5	60.374	C4	C6	H13	116.653
C4	C6	H14	117.973	C5	C4	C6	59.252
C5	C4	H10	117.190	C5	C6	H13	117.415
C5	C6	H14	118.686	C6	C4	H10	117.190
C6	C5	H11	117.415	C6	C5	H12	118.686
H7	C3	H8	109.217	H7	C3	H9	109.217
H8	C3	H9	108.152	H11	C5	H12	114.963
H13	C6	H14	114.963

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

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G

States and conformations

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