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	hartrees
Energy at 0K	-270.103234
Energy at 298.15K
HF Energy	-270.103234
Nuclear repulsion energy	240.102196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3239	2942	59.63	90.19	0.75	0.86
2	A₁	3178	2887	0.49	347.57	0.00	0.00
3	A₁	3164	2875	37.12	97.31	0.26	0.41
4	A₁	1988	1806	188.33	5.75	0.63	0.77
5	A₁	1616	1469	8.03	10.44	0.74	0.85
6	A₁	1588	1443	11.74	21.33	0.72	0.84
7	A₁	1542	1401	9.93	3.31	0.45	0.62
8	A₁	1485	1349	1.77	1.17	0.73	0.84
9	A₁	1202	1092	3.98	8.86	0.16	0.27
10	A₁	1082	983	2.17	4.17	0.35	0.52
11	A₁	843	766	0.12	11.45	0.18	0.31
12	A₁	431	391	0.64	5.85	0.18	0.31
13	A₁	208	189	0.67	0.04	0.52	0.69
14	A₂	3253	2955	0.00	9.63	0.75	0.86
15	A₂	3177	2887	0.00	0.00	0.75	0.86
16	A₂	1609	1461	0.00	22.73	0.75	0.86
17	A₂	1370	1244	0.00	9.64	0.75	0.86
18	A₂	1086	987	0.00	2.48	0.75	0.86
19	A₂	769	699	0.00	0.41	0.75	0.86
20	A₂	240	218	0.00	0.03	0.75	0.86
21	A₂	10i	9i	0.00	0.01	0.75	0.86
22	B₁	3254	2956	84.38	61.70	0.75	0.86
23	B₁	3191	2899	31.39	163.71	0.75	0.86
24	B₁	1609	1462	12.16	0.01	0.75	0.86
25	B₁	1418	1288	0.95	0.31	0.75	0.86
26	B₁	1245	1131	0.00	0.09	0.75	0.86
27	B₁	887	806	8.20	1.03	0.75	0.86
28	B₁	507	461	0.53	0.45	0.75	0.86
29	B₁	221	201	0.35	0.01	0.75	0.86
30	B₁	67	61	0.40	0.01	0.75	0.86
31	B₂	3238	2942	18.50	54.74	0.75	0.86
32	B₂	3177	2886	61.61	11.11	0.75	0.86
33	B₂	3153	2864	18.52	0.12	0.75	0.86
34	B₂	1618	1470	11.04	0.22	0.75	0.86
35	B₂	1575	1431	1.73	0.34	0.75	0.86
36	B₂	1545	1404	6.51	0.08	0.75	0.86
37	B₂	1522	1383	22.81	0.69	0.75	0.86
38	B₂	1231	1118	69.22	3.07	0.75	0.86
39	B₂	1097	997	10.02	1.08	0.75	0.86
40	B₂	1018	925	15.92	4.05	0.75	0.86
41	B₂	676	614	11.30	2.40	0.75	0.86
42	B₂	333	303	14.25	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.264
C2	0.000	0.000	0.077
C3	0.000	1.289	-0.726
C4	0.000	-1.289	-0.726
C5	0.000	2.548	0.132
C6	0.000	-2.548	0.132
H7	0.867	1.270	-1.384
H8	-0.867	1.270	-1.384
H9	-0.867	-1.270	-1.384
H10	0.867	-1.270	-1.384
H11	0.000	3.433	-0.497
H12	-0.874	2.582	0.772
H13	0.874	2.582	0.772
H14	0.000	-3.433	-0.497
H15	0.874	-2.582	0.772
H16	-0.874	-2.582	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.1878	2.3717	2.3717	2.7885	2.7885	3.0629	3.0629	3.0629	3.0629	3.8586	2.7701	2.7701	3.8586	2.7701	2.7701
C2	1.1878		1.5189	1.5189	2.5487	2.5487	2.1212	2.1212	2.1212	2.1212	3.4807	2.8131	2.8131	3.4807	2.8131	2.8131
C3	2.3717	1.5189		2.5788	1.5234	3.9323	1.0887	1.0887	2.7814	2.7814	2.1559	2.1629	2.1629	4.7281	4.2420	4.2420
C4	2.3717	1.5189	2.5788		3.9323	1.5234	2.7814	2.7814	1.0887	1.0887	4.7281	4.2420	4.2420	2.1559	2.1629	2.1629
C5	2.7885	2.5487	1.5234	3.9323		5.0963	2.1643	2.1643	4.1988	4.1988	1.0856	1.0838	1.0838	6.0142	5.2432	5.2432
C6	2.7885	2.5487	3.9323	1.5234	5.0963		4.1988	4.1988	2.1643	2.1643	6.0142	5.2432	5.2432	1.0856	1.0838	1.0838
H7	3.0629	2.1212	1.0887	2.7814	2.1643	4.1988		1.7339	3.0756	2.5403	2.4936	3.0661	2.5238	4.8642	4.4144	4.7454
H8	3.0629	2.1212	1.0887	2.7814	2.1643	4.1988	1.7339		2.5403	3.0756	2.4936	2.5238	3.0661	4.8642	4.7454	4.4144
H9	3.0629	2.1212	2.7814	1.0887	4.1988	2.1643	3.0756	2.5403		1.7339	4.8642	4.4144	4.7454	2.4936	3.0661	2.5238
H10	3.0629	2.1212	2.7814	1.0887	4.1988	2.1643	2.5403	3.0756	1.7339		4.8642	4.7454	4.4144	2.4936	2.5238	3.0661
H11	3.8586	3.4807	2.1559	4.7281	1.0856	6.0142	2.4936	2.4936	4.8642	4.8642		1.7601	1.7601	6.8663	6.2092	6.2092
H12	2.7701	2.8131	2.1629	4.2420	1.0838	5.2432	3.0661	2.5238	4.4144	4.7454	1.7601		1.7485	6.2092	5.4518	5.1638
H13	2.7701	2.8131	2.1629	4.2420	1.0838	5.2432	2.5238	3.0661	4.7454	4.4144	1.7601	1.7485		6.2092	5.1638	5.4518
H14	3.8586	3.4807	4.7281	2.1559	6.0142	1.0856	4.8642	4.8642	2.4936	2.4936	6.8663	6.2092	6.2092		1.7601	1.7601
H15	2.7701	2.8131	4.2420	2.1629	5.2432	1.0838	4.4144	4.7454	3.0661	2.5238	6.2092	5.4518	5.1638	1.7601		1.7485
H16	2.7701	2.8131	4.2420	2.1629	5.2432	1.0838	4.7454	4.4144	2.5238	3.0661	6.2092	5.1638	5.4518	1.7601	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.905	O1	C2	C4	121.905
C2	C3	C5	113.812	C2	C3	H7	107.730
C2	C3	H8	107.730	C2	C4	C6	113.812
C2	C4	H9	107.730	C2	C4	H10	107.730
C3	C2	C4	116.190	C3	C5	H11	110.322
C3	C5	H12	110.990	C3	C5	H13	110.990
C4	C6	H14	110.322	C4	C6	H15	110.990
C4	C6	H16	110.990	C5	C3	H7	110.807
C5	C3	H8	110.807	C6	C4	H9	110.807
C6	C4	H10	110.807	H7	C3	H8	105.555
H9	C4	H10	105.555	H11	C5	H12	108.450
H11	C5	H13	108.450	H12	C5	H13	107.536
H14	C6	H15	108.450	H14	C6	H16	108.450
H15	C6	H16	107.536

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: HF/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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Number	Element	Mulliken
1	O	-0.413
2	C	0.322
3	C	-0.263
4	C	-0.263
5	C	-0.206
6	C	-0.206
7	H	0.113
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.088
12	H	0.101
13	H	0.101
14	H	0.088
15	H	0.101
16	H	0.101

<r²>	214.742
(<r²>)^1/2	14.654

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)