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

Vibrational Frequencies calculated at MP2/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-49.418629
Energy at 298.15K	-49.429212
HF Energy	-48.843844
Nuclear repulsion energy	129.786434

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/CEP-121G

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	3112	3037	19.67
2	A	3073	2999	77.28
3	A	3070	2996	80.66
4	A	3069	2995	3.32
5	A	3057	2984	4.50
6	A	3028	2955	5.73
7	A	2974	2902	36.33
8	A	2972	2901	13.19
9	A	2966	2895	18.29
10	A	2961	2890	34.69
11	A	1582	1544	52.00
12	A	1532	1496	7.67
13	A	1527	1491	6.95
14	A	1515	1479	2.85
15	A	1511	1475	15.74
16	A	1501	1465	27.04
17	A	1496	1460	2.49
18	A	1449	1414	5.24
19	A	1441	1407	29.57
20	A	1402	1368	4.90
21	A	1330	1298	5.10
22	A	1326	1294	1.24
23	A	1291	1260	33.12
24	A	1258	1228	33.67
25	A	1149	1121	2.33
26	A	1129	1102	3.49
27	A	1059	1034	1.22
28	A	1028	1003	2.21
29	A	994	970	4.59
30	A	910	888	0.77
31	A	878	856	1.49
32	A	782	763	1.76
33	A	736	718	1.74
34	A	561	548	3.64
35	A	507	495	12.74
36	A	399	389	1.30
37	A	315	307	0.29
38	A	226	220	0.01
39	A	179	175	1.16
40	A	149	146	0.14
41	A	87	85	1.08
42	A	68	66	2.55

Unscaled Zero Point Vibrational Energy (zpe) 30797.9 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 30058.8 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/CEP-121G

A	B	C
0.23229	0.05906	0.05101

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.470	1.367	0.000
C2	-1.491	0.149	0.000
C3	0.000	0.606	0.000
C4	1.015	-0.565	0.000
C5	2.516	-0.210	0.000
O6	0.626	-1.784	0.000
H7	-3.520	1.028	0.000
H8	-2.314	1.997	0.895
H9	-2.314	1.997	-0.895
H10	-1.671	-0.483	0.886
H11	-1.671	-0.483	-0.886
H12	0.208	1.239	-0.887
H13	0.208	1.239	0.887
H14	3.110	-1.135	0.000
H15	2.767	0.393	-0.891
H16	2.767	0.393	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5627	2.5848	3.9847	5.2300	4.4182	1.1032	1.1048	1.1048	2.2018	2.2018	2.8241	2.8241	6.1153	5.4008	5.4008
C2	1.5627		1.5595	2.6058	4.0236	2.8674	2.2105	2.2114	2.2114	1.1037	1.1037	2.2046	2.2046	4.7768	4.3569	4.3569
C3	2.5848	1.5595		1.5492	2.6453	2.4707	3.5449	2.8442	2.8442	2.1829	2.1829	1.1090	1.1090	3.5638	2.9144	2.9144
C4	3.9847	2.6058	1.5492		1.5428	1.2800	4.8060	4.2944	4.2944	2.8300	2.8300	2.1653	2.1653	2.1711	2.1860	2.1860
C5	5.2300	4.0236	2.6453	1.5428		2.4598	6.1617	5.3854	5.3854	4.2894	4.2894	2.8657	2.8657	1.0990	1.1041	1.1041
O6	4.4182	2.8674	2.4707	1.2800	2.4598		5.0096	4.8725	4.8725	2.7854	2.7854	3.1777	3.1777	2.5669	3.1801	3.1801
H7	1.1032	2.2105	3.5449	4.8060	6.1617	5.0096		1.7868	1.7868	2.5464	2.5464	3.8376	3.8376	6.9733	6.3809	6.3809
H8	1.1048	2.2114	2.8442	4.2944	5.3854	4.8725	1.7868		1.7890	2.5617	3.1199	3.1794	2.6337	6.3265	5.6191	5.3280
H9	1.1048	2.2114	2.8442	4.2944	5.3854	4.8725	1.7868	1.7890		3.1199	2.5617	2.6337	3.1794	6.3265	5.3280	5.6191
H10	2.2018	1.1037	2.1829	2.8300	4.2894	2.7854	2.5464	2.5617	3.1199		1.7728	3.1049	2.5489	4.9062	4.8603	4.5237
H11	2.2018	1.1037	2.1829	2.8300	4.2894	2.7854	2.5464	3.1199	2.5617	1.7728		2.5489	3.1049	4.9062	4.5237	4.8603
H12	2.8241	2.2046	1.1090	2.1653	2.8657	3.1777	3.8376	3.1794	2.6337	3.1049	2.5489		1.7733	3.8522	2.6948	3.2282
H13	2.8241	2.2046	1.1090	2.1653	2.8657	3.1777	3.8376	2.6337	3.1794	2.5489	3.1049	1.7733		3.8522	3.2282	2.6948
H14	6.1153	4.7768	3.5638	2.1711	1.0990	2.5669	6.9733	6.3265	6.3265	4.9062	4.9062	3.8522	3.8522		1.8012	1.8012
H15	5.4008	4.3569	2.9144	2.1860	1.1041	3.1801	6.3809	5.6191	5.3280	4.8603	4.5237	2.6948	3.2282	1.8012		1.7815
H16	5.4008	4.3569	2.9144	2.1860	1.1041	3.1801	6.3809	5.3280	5.6191	4.5237	4.8603	3.2282	2.6948	1.8012	1.7815

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.765		C1	C2	H10	110.138
C1	C2	H11	110.138		C2	C1	H7	110.854
C2	C1	H8	110.825		C2	C1	H9	110.825
C2	C3	C4	113.908		C2	C3	H12	110.273
C2	C3	H13	110.273		C3	C2	H10	108.901
C3	C2	H11	108.901		C3	C4	C5	117.640
C3	C4	O6	121.396		C4	C3	H12	107.944
C4	C3	H13	107.944		C4	C5	H14	109.388
C4	C5	H15	110.248		C4	C5	H16	110.248
C5	C4	O6	120.964		H7	C1	H8	108.049
H7	C1	H9	108.049		H8	C1	H9	108.124
H10	C2	H11	106.861		H12	C3	H13	106.169
H14	C5	H15	109.689		H14	C5	H16	109.689
H15	C5	H16	107.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability