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	hartrees
Energy at 0K	-269.772839
Energy at 298.15K	-269.781564
HF Energy	-268.852748
Nuclear repulsion energy	230.182403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3133	6.66
2	A'	3249	3062	8.68
3	A'	3236	3049	9.66
4	A'	3224	3038	9.33
5	A'	3108	2928	4.87
6	A'	1834	1729	131.40
7	A'	1560	1470	13.15
8	A'	1521	1433	12.16
9	A'	1474	1389	91.13
10	A'	1435	1353	6.66
11	A'	1261	1188	13.93
12	A'	1235	1164	71.38
13	A'	1145	1079	9.85
14	A'	1118	1054	10.11
15	A'	1011	953	40.35
16	A'	953	898	17.52
17	A'	834	785	0.90
18	A'	772	727	0.41
19	A'	603	568	13.73
20	A'	379	357	3.49
21	A'	241	227	4.28
22	A"	3313	3122	0.49
23	A"	3219	3033	12.75
24	A"	3184	3000	9.98
25	A"	1524	1436	9.18
26	A"	1511	1424	1.79
27	A"	1248	1176	0.36
28	A"	1169	1101	2.47
29	A"	1140	1074	2.70
30	A"	1082	1020	1.04
31	A"	923	870	0.45
32	A"	866	816	7.13
33	A"	612	576	2.43
34	A"	266	251	0.51
35	A"	137	129	0.01
36	A"	66	62	1.80

Atom	x (Å)	y (Å)	z (Å)
O1	-1.487	-0.563	0.000
C2	-0.280	-0.761	0.000
C3	0.302	-2.157	0.000
C4	0.693	0.372	0.000
C5	0.302	1.634	0.746
C6	0.302	1.634	-0.746
H7	-0.499	-2.892	0.000
H8	0.933	-2.295	-0.881
H9	0.933	-2.295	0.881
H10	1.741	0.102	0.000
H11	-0.657	1.611	1.244
H12	1.089	2.164	1.264
H13	-0.657	1.611	-1.244
H14	1.089	2.164	-1.264

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2225	2.3958	2.3720	2.9300	2.9300	2.5295	3.1030	3.1030	3.2957	2.6384	3.9585	2.6384	3.9585
C2	1.2225		1.5124	1.4942	2.5757	2.5757	2.1418	2.1445	2.1445	2.1982	2.7047	3.4684	2.7047	3.4684
C3	2.3958	1.5124		2.5595	3.8641	3.8641	1.0870	1.0920	1.0920	2.6788	4.0821	4.5702	4.0821	4.5702
C4	2.3720	1.4942	2.5595		1.5172	1.5172	3.4751	2.8188	2.8188	1.0823	2.2144	2.2281	2.2144	2.2281
C5	2.9300	2.5757	3.8641	1.5172		1.4915	4.6567	4.2988	3.9816	2.2304	1.0810	1.0811	2.2088	2.2227
C6	2.9300	2.5757	3.8641	1.5172	1.4915		4.6567	3.9816	4.2988	2.2304	2.2088	2.2227	1.0810	1.0811
H7	2.5295	2.1418	1.0870	3.4751	4.6567	4.6567		1.7841	1.7841	3.7394	4.6739	5.4478	4.6739	5.4478
H8	3.1030	2.1445	1.0920	2.8188	4.2988	3.9816	1.7841		1.7610	2.6783	4.7216	4.9498	4.2323	4.4774
H9	3.1030	2.1445	1.0920	2.8188	3.9816	4.2988	1.7841	1.7610		2.6783	4.2323	4.4774	4.7216	4.9498
H10	3.2957	2.1982	2.6788	1.0823	2.2304	2.2304	3.7394	2.6783	2.6783		3.0942	2.5046	3.0942	2.5046
H11	2.6384	2.7047	4.0821	2.2144	1.0810	2.2088	4.6739	4.7216	4.2323	3.0942		1.8319	2.4876	3.1059
H12	3.9585	3.4684	4.5702	2.2281	1.0811	2.2227	5.4478	4.9498	4.4774	2.5046	1.8319		3.1059	2.5289
H13	2.6384	2.7047	4.0821	2.2144	2.2088	1.0810	4.6739	4.2323	4.7216	3.0942	2.4876	3.1059		1.8319
H14	3.9585	3.4684	4.5702	2.2281	2.2227	1.0811	5.4478	4.4774	4.9498	2.5046	3.1059	2.5289	1.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.973	O1	C2	C4	121.326
C2	C3	H7	109.884	C2	C3	H8	109.801
C2	C3	H9	109.801	C2	C4	C5	117.593
C2	C4	C6	117.593	C2	C4	H10	116.202
C3	C2	C4	116.702	C4	C5	C6	60.559
C4	C5	H11	115.912	C4	C5	H12	117.088
C4	C6	C5	60.559	C4	C6	H13	115.912
C4	C6	H14	117.088	C5	C4	C6	58.883
C5	C4	H10	117.204	C5	C6	H13	117.435
C5	C6	H14	118.672	C6	C4	H10	117.204
C6	C5	H11	117.435	C6	C5	H12	118.672
H7	C3	H8	109.922	H7	C3	H9	109.922
H8	C3	H9	107.476	H11	C5	H12	115.828
H13	C6	H14	115.828

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

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

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