All results from a given calculation for C₅H₁₀O (2-Pentanone)

Vibrational Frequencies calculated at MP2/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-271.039224
Energy at 298.15K	-271.049771
HF Energy	-270.099988
Nuclear repulsion energy	235.753253

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-311G**

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	3202	3042	8.81
2	A	3162	3005	39.13
3	A	3162	3004	51.34
4	A	3161	3004	0.60
5	A	3140	2983	0.03
6	A	3098	2944	10.12
7	A	3096	2942	15.02
8	A	3077	2924	4.91
9	A	3069	2916	25.96
10	A	3053	2901	11.63
11	A	1779	1691	89.75
12	A	1527	1451	4.99
13	A	1522	1446	6.91
14	A	1508	1433	2.54
15	A	1499	1424	11.11
16	A	1488	1414	14.48
17	A	1469	1396	5.28
18	A	1431	1360	8.69
19	A	1419	1348	39.88
20	A	1397	1327	25.57
21	A	1341	1274	1.39
22	A	1329	1263	18.99
23	A	1267	1203	0.00
24	A	1197	1137	51.79
25	A	1148	1091	0.12
26	A	1147	1090	0.47
27	A	1085	1031	0.25
28	A	986	937	0.69
29	A	976	928	4.09
30	A	928	882	8.29
31	A	849	807	0.92
32	A	835	794	0.92
33	A	734	698	2.47
34	A	601	571	11.99
35	A	471	447	0.41
36	A	393	374	0.92
37	A	343	326	2.65
38	A	250	238	0.03
39	A	175	167	4.01
40	A	110	104	0.08
41	A	98	93	0.47
42	A	58	55	0.52

Unscaled Zero Point Vibrational Energy (zpe) 31289.1 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 29730.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G**

A	B	C
0.27675	0.05996	0.05122

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.746	-0.290	-0.005
C2	-1.399	0.427	0.074
C3	-0.226	-0.536	-0.068
C4	1.133	0.145	-0.024
C5	2.338	-0.775	0.042
O6	1.246	1.358	-0.033
H7	-3.576	0.415	0.104
H8	-2.861	-0.800	-0.967
H9	-2.837	-1.042	0.786
H10	-1.325	1.189	-0.707
H11	-1.308	0.957	1.028
H12	-0.252	-1.308	0.714
H13	-0.289	-1.081	-1.021
H14	3.249	-0.205	-0.146
H15	2.391	-1.222	1.040
H16	2.244	-1.591	-0.680

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5282	2.5329	3.9036	5.1075	4.3192	1.0937	1.0949	1.0949	2.1678	2.1660	2.7883	2.7743	5.9972	5.3246	5.2010
C2	1.5282		1.5240	2.5493	3.9252	2.8063	2.1771	2.1738	2.1749	1.0940	1.0950	2.1754	2.1692	4.6953	4.2441	4.2319
C3	2.5329	1.5240		1.5212	2.5776	2.3994	3.4861	2.7961	2.7929	2.1432	2.1452	1.0988	1.0998	3.4915	2.9235	2.7547
C4	3.9036	2.5493	1.5212		1.5174	1.2176	4.7181	4.2108	4.2220	2.7564	2.7791	2.1389	2.1262	2.1478	2.1412	2.1632
C5	5.1075	3.9252	2.5776	1.5174		2.3965	6.0324	5.2956	5.2350	4.2231	4.1550	2.7285	2.8506	1.0905	1.0955	1.0939
O6	4.3192	2.8063	2.3994	1.2176	2.3965		4.9152	4.7322	4.8063	2.6636	2.7943	3.1475	3.0467	2.5421	3.0192	3.1795
H7	1.0937	2.1771	3.4861	4.7181	6.0324	4.9152		1.7699	1.7699	2.5142	2.5084	3.7929	3.7821	6.8569	6.2575	6.2052
H8	1.0949	2.1738	2.7961	4.2108	5.2956	4.7322	1.7699		1.7697	2.5261	3.0787	3.1448	2.5874	6.1929	5.6379	5.1734
H9	1.0949	2.1749	2.7929	4.2220	5.2350	4.8063	1.7699	1.7697		3.0805	2.5286	2.5995	3.1239	6.2131	5.2371	5.3164
H10	2.1678	1.0940	2.1432	2.7564	4.2231	2.6636	2.5142	2.5261	3.0805		1.7498	3.0667	2.5153	4.8142	4.7617	4.5242
H11	2.1660	1.0950	2.1452	2.7791	4.1550	2.7943	2.5084	3.0787	2.5286	1.7498		2.5187	3.0647	4.8465	4.2930	4.6932
H12	2.7883	2.1754	1.0988	2.1389	2.7285	3.1475	3.7929	3.1448	2.5995	3.0667	2.5187		1.7507	3.7698	2.6643	2.8729
H13	2.7743	2.1692	1.0998	2.1262	2.8506	3.0467	3.7821	2.5874	3.1239	2.5153	3.0647	1.7507		3.7484	3.3841	2.6062
H14	5.9972	4.6953	3.4915	2.1478	1.0905	2.5421	6.8569	6.1929	6.2131	4.8142	4.8465	3.7698	3.7484		1.7826	1.7938
H15	5.3246	4.2441	2.9235	2.1412	1.0955	3.0192	6.2575	5.6379	5.2371	4.7617	4.2930	2.6643	3.3841	1.7826		1.7655
H16	5.2010	4.2319	2.7547	2.1632	1.0939	3.1795	6.2052	5.1734	5.3164	4.5242	4.6932	2.8729	2.6062	1.7938	1.7655

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.169		C1	C2	H10	110.434
C1	C2	H11	110.232		C2	C1	H7	111.193
C2	C1	H8	110.854		C2	C1	H9	110.947
C2	C3	C4	113.680		C2	C3	H12	111.039
C2	C3	H13	110.479		C3	C2	H10	108.784
C3	C2	H11	108.884		C3	C4	C5	116.052
C3	C4	O6	121.949		C4	C3	H12	108.369
C4	C3	H13	107.334		C4	C5	H14	109.807
C4	C5	H15	108.999		C4	C5	H16	110.824
C5	C4	O6	121.997		H7	C1	H8	107.937
H7	C1	H9	107.936		H8	C1	H9	107.834
H10	C2	H11	106.140		H12	C3	H13	105.550
H14	C5	H15	109.266		H14	C5	H16	110.405
H15	C5	H16	107.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability