CCCBDB calculation results Page

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

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-271.728982
Energy at 298.15K	-271.739240
Nuclear repulsion energy	233.453134

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3048	14.96
2	A	3010	2999	53.90
3	A	3009	2998	73.07
4	A	3005	2993	7.75
5	A	2984	2972	0.86
6	A	2967	2955	22.12
7	A	2954	2943	7.83
8	A	2946	2935	31.39
9	A	2940	2928	10.75
10	A	2920	2909	15.25
11	A	1709	1702	130.46
12	A	1475	1469	5.77
13	A	1467	1462	6.45
14	A	1458	1452	2.48
15	A	1443	1437	10.75
16	A	1432	1427	19.53
17	A	1416	1410	4.84
18	A	1379	1374	0.69
19	A	1347	1341	22.66
20	A	1343	1337	31.45
21	A	1293	1288	0.83
22	A	1282	1277	19.18
23	A	1218	1214	0.03
24	A	1138	1134	78.27
25	A	1107	1103	0.60
26	A	1091	1087	0.07
27	A	1009	1005	0.20
28	A	953	949	0.76
29	A	929	926	8.48
30	A	868	864	15.94
31	A	815	811	0.92
32	A	784	781	2.61
33	A	708	705	3.51
34	A	573	570	9.34
35	A	464	462	0.06
36	A	384	382	1.16
37	A	329	327	2.21
38	A	235	234	0.06
39	A	170	169	4.46
40	A	103	102	0.08
41	A	86	85	0.47
42	A	33	33	0.59

Unscaled Zero Point Vibrational Energy (zpe) 29916.0 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 29799.4 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 BLYP/6-311G**

A	B	C
0.27457	0.05829	0.04988

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.785	-0.293	-0.008
C2	-1.423	0.429	0.042
C3	-0.227	-0.538	-0.028
C4	1.149	0.148	-0.011
C5	2.370	-0.778	0.018
O6	1.268	1.364	-0.019
H7	-3.615	0.427	0.045
H8	-2.902	-0.867	-0.940
H9	-2.901	-0.996	0.832
H10	-1.346	1.151	-0.785
H11	-1.347	1.026	0.964
H12	-0.259	-1.266	0.803
H13	-0.279	-1.155	-0.944
H14	3.285	-0.183	-0.080
H15	2.399	-1.333	0.969
H16	2.321	-1.526	-0.788

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5423	2.5693	3.9583	5.1778	4.3784	1.0997	1.1012	1.1012	2.1811	2.1799	2.8260	2.8107	6.0713	5.3766	5.3098
C2	1.5423		1.5397	2.5877	3.9805	2.8493	2.1922	2.1986	2.1995	1.1000	1.1007	2.1930	2.1892	4.7491	4.3095	4.3040
C3	2.5693	1.5397		1.5378	2.6089	2.4198	3.5232	2.8451	2.8450	2.1627	2.1641	1.1052	1.1060	3.5308	2.9193	2.8363
C4	3.9583	2.5877	1.5378		1.5323	1.2224	4.7725	4.2781	4.2915	2.7978	2.8197	2.1553	2.1462	2.1626	2.1718	2.1852
C5	5.1778	3.9805	2.6089	1.5323		2.4088	6.1052	5.3593	5.3377	4.2627	4.2381	2.7871	2.8437	1.0957	1.1018	1.1008
O6	4.3784	2.8493	2.4198	1.2224	2.4088		4.9727	4.8183	4.8652	2.7319	2.8138	3.1508	3.0977	2.5426	3.0872	3.1700
H7	1.0997	2.1922	3.5232	4.7725	6.1052	4.9727		1.7754	1.7755	2.5223	2.5200	3.8346	3.8222	6.9281	6.3339	6.3037
H8	1.1012	2.1986	2.8451	4.2781	5.3593	4.8183	1.7754		1.7764	2.5531	3.1031	3.1913	2.6388	6.2839	5.6534	5.2661
H9	1.1012	2.1995	2.8450	4.2915	5.3377	4.8652	1.7755	1.7764		3.1044	2.5533	2.6556	3.1706	6.3052	5.3120	5.4923
H10	2.1811	1.1000	2.1627	2.7978	4.2627	2.7319	2.5223	2.5531	3.1044		1.7532	3.0895	2.5458	4.8702	4.8237	4.5393
H11	2.1799	1.1007	2.1641	2.8197	4.2381	2.8138	2.5200	3.1031	2.5533	1.7532		2.5422	3.0885	4.8994	4.4265	4.7987
H12	2.8260	2.1930	1.1052	2.1553	2.7871	3.1508	3.8346	3.1913	2.6556	3.0895	2.5422		1.7513	3.8099	2.6639	3.0420
H13	2.8107	2.1892	1.1060	2.1462	2.8437	3.0977	3.8222	2.6388	3.1706	2.5458	3.0885	1.7513		3.7940	3.2959	2.6304
H14	6.0713	4.7491	3.5308	2.1626	1.0957	2.5426	6.9281	6.2839	6.3052	4.8702	4.8994	3.8099	3.7940		1.7918	1.7984
H15	5.3766	4.3095	2.9193	2.1718	1.1018	3.0872	6.3339	5.6534	5.3120	4.8237	4.4265	2.6639	3.2959	1.7918		1.7693
H16	5.3098	4.3040	2.8363	2.1852	1.1008	3.1700	6.3037	5.2661	5.4923	4.5393	4.7987	3.0420	2.6304	1.7984	1.7693

picture of 2-Pentanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.951	C1	C2	H10	110.146
C1	C2	H11	110.010	C2	C1	H7	111.036
C2	C1	H8	111.457	C2	C1	H9	111.525
C2	C3	C4	114.460	C2	C3	H12	110.954
C2	C3	H13	110.605	C3	C2	H10	108.884
C3	C2	H11	108.956	C3	C4	C5	116.373
C3	C4	O6	122.076	C4	C3	H12	108.149
C4	C3	H13	107.412	C4	C5	H14	109.637
C4	C5	H15	109.993	C4	C5	H16	111.112
C5	C4	O6	121.550	H7	C1	H8	107.544
H7	C1	H9	107.551	H8	C1	H9	107.525
H10	C2	H11	105.621	H12	C3	H13	104.742
H14	C5	H15	109.247	H14	C5	H16	109.918
H15	C5	H16	106.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.285
2	C	-0.199
3	C	-0.234
4	C	0.157
5	C	-0.290
6	O	-0.265
7	H	0.106
8	H	0.096
9	H	0.096
10	H	0.113
11	H	0.111
12	H	0.116
13	H	0.120
14	H	0.124
15	H	0.121
16	H	0.115

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.338	-2.510	0.033	2.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.657	-3.855	0.093
y	-3.855	-42.195	0.011
z	0.093	0.011	-37.794

Traceless
	x	y	z
x	1.337	-3.855	0.093
y	-3.855	-3.970	0.011
z	0.093	0.011	2.632

Polar
3z²-r²	5.264
x²-y²	3.538
xy	-3.855
xz	0.093
yz	0.011

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.092	-0.230	0.026
y	-0.230	9.301	-0.002
z	0.026	-0.002	7.442

<r²> (average value of r²) Å²

<r²>	233.413
(<r²>)^1/2	15.278

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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