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

Vibrational Frequencies calculated at MP2/cc-pVTZ

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

Geometric Data calculated at MP2/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-271.219542
Energy at 298.15K	-271.230020
HF Energy	-270.129401
Nuclear repulsion energy	236.599622

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/cc-pVTZ

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	3204	3042	6.52
2	A	3162	3003	26.31
3	A	3160	3000	36.43
4	A	3159	2999	11.77
5	A	3137	2979	0.01
6	A	3097	2941	13.81
7	A	3094	2938	6.34
8	A	3078	2923	4.15
9	A	3069	2914	23.42
10	A	3053	2899	11.20
11	A	1767	1678	96.20
12	A	1521	1444	5.28
13	A	1518	1441	6.68
14	A	1501	1426	2.71
15	A	1494	1419	10.47
16	A	1480	1405	17.16
17	A	1459	1385	6.09
18	A	1418	1346	3.45
19	A	1407	1336	51.67
20	A	1387	1317	20.29
21	A	1333	1266	0.60
22	A	1325	1258	14.86
23	A	1258	1194	0.01
24	A	1195	1134	49.32
25	A	1144	1086	0.16
26	A	1143	1085	0.44
27	A	1079	1025	0.16
28	A	981	931	0.61
29	A	970	921	3.20
30	A	925	879	8.80
31	A	840	798	1.03
32	A	834	792	0.78
33	A	730	693	2.92
34	A	598	568	11.80
35	A	474	450	0.13
36	A	393	373	1.13
37	A	341	324	2.56
38	A	252	239	0.02
39	A	173	164	4.35
40	A	106	100	0.03
41	A	94	89	0.82
42	A	34	32	0.36

Unscaled Zero Point Vibrational Energy (zpe) 31192.3 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 29617.1 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/cc-pVTZ

A	B	C
0.27835	0.06047	0.05156

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.734	-0.293	-0.002
C2	-1.396	0.433	0.035
C3	-0.226	-0.532	-0.032
C4	1.128	0.142	-0.012
C5	2.328	-0.774	0.019
O6	1.245	1.355	-0.015
H7	-3.566	0.407	0.047
H8	-2.839	-0.872	-0.919
H9	-2.828	-0.983	0.837
H10	-1.322	1.137	-0.793
H11	-1.313	1.030	0.943
H12	-0.261	-1.249	0.795
H13	-0.278	-1.140	-0.941
H14	3.240	-0.193	-0.077
H15	2.343	-1.321	0.962
H16	2.266	-1.512	-0.780

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5225	2.5187	3.8862	5.0840	4.3065	1.0885	1.0900	1.0900	2.1596	2.1589	2.7678	2.7624	5.9745	5.2682	5.2040
C2	1.5225		1.5180	2.5411	3.9143	2.7978	2.1703	2.1672	2.1678	1.0894	1.0899	2.1664	2.1629	4.6790	4.2324	4.2252
C3	2.5187	1.5180		1.5134	2.5660	2.3933	3.4700	2.7799	2.7797	2.1372	2.1382	1.0943	1.0948	3.4829	2.8654	2.7799
C4	3.8862	2.5411	1.5134		1.5097	1.2182	4.7019	4.1941	4.1997	2.7576	2.7674	2.1248	2.1179	2.1391	2.1366	2.1494
C5	5.0840	3.9143	2.5660	1.5097		2.3883	6.0108	5.2521	5.2243	4.1992	4.1666	2.7437	2.8010	1.0853	1.0903	1.0894
O6	4.3065	2.7978	2.3933	1.2182	2.3883		4.9042	4.7389	4.7732	2.6914	2.7512	3.1150	3.0661	2.5256	3.0530	3.1373
H7	1.0885	2.1703	3.4700	4.7019	6.0108	4.9042		1.7601	1.7601	2.5051	2.5034	3.7710	3.7659	6.8332	6.2236	6.1945
H8	1.0900	2.1672	2.7799	4.1941	5.2521	4.7389	1.7601		1.7596	2.5208	3.0683	3.1184	2.5753	6.1740	5.5308	5.1464
H9	1.0900	2.1678	2.7797	4.1997	5.2243	4.7732	1.7601	1.7596		3.0691	2.5213	2.5811	3.1130	6.1868	5.1833	5.3701
H10	2.1596	1.0894	2.1372	2.7576	4.1992	2.6914	2.5051	2.5208	3.0691		1.7398	3.0560	2.5097	4.8055	4.7493	4.4598
H11	2.1589	1.0899	2.1382	2.7674	4.1666	2.7512	2.5034	3.0683	2.5213	1.7398		2.5138	3.0546	4.8233	4.3463	4.7153
H12	2.7678	2.1664	1.0943	2.1248	2.7437	3.1150	3.7710	3.1184	2.5811	3.0560	2.5138		1.7394	3.7588	2.6100	2.9885
H13	2.7624	2.1629	1.0948	2.1179	2.8010	3.0661	3.7659	2.5753	3.1130	2.5097	3.0546	1.7394		3.7436	3.2439	2.5755
H14	5.9745	4.6790	3.4829	2.1391	1.0853	2.5256	6.8332	6.1740	6.1868	4.8055	4.8233	3.7588	3.7436		1.7769	1.7832
H15	5.2682	4.2324	2.8654	2.1366	1.0903	3.0530	6.2236	5.5308	5.1833	4.7493	4.3463	2.6100	3.2439	1.7769		1.7539
H16	5.2040	4.2252	2.7799	2.1494	1.0894	3.1373	6.1945	5.1464	5.3701	4.4598	4.7153	2.9885	2.5755	1.7832	1.7539

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.866		C1	C2	H10	110.449
C1	C2	H11	110.362		C2	C1	H7	111.365
C2	C1	H8	111.019		C2	C1	H9	111.069
C2	C3	C4	113.913		C2	C3	H12	111.013
C2	C3	H13	110.701		C3	C2	H10	108.991
C3	C2	H11	109.045		C3	C4	C5	116.159
C3	C4	O6	121.989		C4	C3	H12	108.055
C4	C3	H13	107.495		C4	C5	H14	109.957
C4	C5	H15	109.467		C4	C5	H16	110.534
C5	C4	O6	121.852		H7	C1	H8	107.794
H7	C1	H9	107.793		H8	C1	H9	107.634
H10	C2	H11	105.939		H12	C3	H13	105.229
H14	C5	H15	109.518		H14	C5	H16	110.161
H15	C5	H16	107.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability