CCCBDB calculation results Page

using model chemistry: BLYP/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-271.657910
Energy at 298.15K	-271.668144
Nuclear repulsion energy	233.193450

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3060	13.40
2	A	3033	3010	42.25
3	A	3030	3006	71.87
4	A	3023	3000	8.96
5	A	3005	2982	0.03
6	A	2980	2957	22.89
7	A	2968	2945	6.89
8	A	2961	2938	28.88
9	A	2954	2932	10.64
10	A	2931	2909	15.53
11	A	1725	1712	114.05
12	A	1486	1474	2.87
13	A	1479	1467	4.31
14	A	1465	1454	2.37
15	A	1456	1444	8.62
16	A	1443	1432	13.68
17	A	1427	1416	2.97
18	A	1391	1380	0.73
19	A	1357	1347	31.52
20	A	1352	1342	18.07
21	A	1293	1283	0.13
22	A	1287	1278	12.40
23	A	1222	1213	0.00
24	A	1146	1137	81.61
25	A	1110	1101	0.95
26	A	1097	1088	0.06
27	A	1016	1008	0.18
28	A	953	945	1.04
29	A	932	925	6.83
30	A	873	867	13.42
31	A	816	810	0.64
32	A	789	783	1.94
33	A	709	704	3.56
34	A	571	566	9.43
35	A	461	457	0.00
36	A	383	380	1.07
37	A	330	327	2.53
38	A	243	241	0.04
39	A	170	169	4.45
40	A	107	106	0.11
41	A	89	88	0.42
42	A	22	22	0.51

Unscaled Zero Point Vibrational Energy (zpe) 30082.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 29851.3 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/6-31G**

A	B	C
0.27353	0.05831	0.04985

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.785	-0.291	-0.006
C2	1.421	0.428	0.030
C3	0.227	-0.544	-0.019
C4	-1.147	0.145	-0.007
C5	-2.373	-0.775	0.013
O6	-1.263	1.369	-0.014
H7	3.616	0.431	0.030
H8	2.903	-0.978	0.849
H9	2.903	-0.887	-0.927
H10	1.343	1.045	0.941
H11	1.341	1.134	-0.813
H12	0.276	-1.181	-0.924
H13	0.262	-1.258	0.827
H14	-3.290	-0.173	-0.035
H15	-2.348	-1.482	-0.834
H16	-2.382	-1.383	0.934

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5419	2.5697	3.9562	5.1807	4.3747	1.1017	1.1032	1.1032	2.1822	2.1831	2.8154	2.8274	6.0761	5.3336	5.3633
C2	1.5419		1.5402	2.5846	3.9810	2.8446	2.1941	2.2008	2.2002	1.1029	1.1025	2.1934	2.1961	4.7504	4.3132	4.3080
C3	2.5697	1.5402		1.5377	2.6113	2.4246	3.5259	2.8464	2.8462	2.1657	2.1644	1.1083	1.1077	3.5371	2.8597	2.9013
C4	3.9562	2.5846	1.5377		1.5330	1.2293	4.7716	4.2899	4.2795	2.8129	2.7961	2.1505	2.1567	2.1666	2.1846	2.1781
C5	5.1807	3.9810	2.6113	1.5330		2.4148	6.1092	5.3465	5.3603	4.2412	4.2569	2.8393	2.8003	1.0977	1.1032	1.1037
O6	4.3747	2.8446	2.4246	1.2293	2.4148		4.9677	4.8589	4.8244	2.7940	2.7336	3.1142	3.1516	2.5476	3.1590	3.1183
H7	1.1017	2.1941	3.5259	4.7716	6.1092	4.9677		1.7786	1.7786	2.5239	2.5255	3.8290	3.8387	6.9325	6.3222	6.3303
H8	1.1032	2.2008	2.8464	4.2899	5.3465	4.8589	1.7786		1.7784	2.5567	3.1085	3.1759	2.6564	6.3079	5.5373	5.3011
H9	1.1032	2.2002	2.8462	4.2795	5.3603	4.8244	1.7786	1.7784		3.1076	2.5567	2.6429	3.1921	6.2975	5.2850	5.6241
H10	2.1822	1.1029	2.1657	2.8129	4.2412	2.7940	2.5239	2.5567	3.1076		1.7561	3.0939	2.5470	4.8893	4.8127	4.4464
H11	2.1831	1.1025	2.1644	2.7961	4.2569	2.7336	2.5255	3.1085	2.5567	1.7561		2.5503	3.0944	4.8746	4.5223	4.8210
H12	2.8154	2.1934	1.1083	2.1505	2.8393	3.1142	3.8290	3.1759	2.6429	3.0939	2.5503		1.7530	3.8111	2.6428	3.2487
H13	2.8274	2.1961	1.1077	2.1567	2.8003	3.1516	3.8387	2.6564	3.1921	2.5470	3.0944	1.7530		3.8128	3.1018	2.6485
H14	6.0761	4.7504	3.5371	2.1666	1.0977	2.5476	6.9325	6.3079	6.2975	4.8893	4.8746	3.8111	3.8128		1.7998	1.7965
H15	5.3336	4.3132	2.8597	2.1846	1.1032	3.1590	6.3222	5.5373	5.2850	4.8127	4.5223	2.6428	3.1018	1.7998		1.7705
H16	5.3633	4.3080	2.9013	2.1781	1.1037	3.1183	6.3303	5.3011	5.6241	4.4464	4.8210	3.2487	2.6485	1.7965	1.7705

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	112.974	C1	C2	H10	110.092
C1	C2	H11	110.186	C2	C1	H7	111.099
C2	C1	H8	111.538	C2	C1	H9	111.495
C2	C3	C4	114.224	C2	C3	H12	110.769
C2	C3	H13	111.011	C3	C2	H10	108.915
C3	C2	H11	108.845	C3	C4	C5	116.507
C3	C4	O6	121.987	C4	C3	H12	107.622
C4	C3	H13	108.129	C4	C5	H14	109.784
C4	C5	H15	110.872	C4	C5	H16	110.333
C5	C4	O6	121.506	H7	C1	H8	107.539
H7	C1	H9	107.543	H8	C1	H9	107.417
H10	C2	H11	105.549	H12	C3	H13	104.575
H14	C5	H15	109.720	H14	C5	H16	109.388
H15	C5	H16	106.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.290
2	H	0.089
3	H	0.089
4	H	0.092
5	C	-0.132
6	H	0.096
7	H	0.095
8	C	-0.216
9	H	0.098
10	C	-0.350
11	H	0.121
12	H	0.113
13	C	0.398
14	O	-0.413
15	H	0.098
16	H	0.113

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

	x	y	z	Total
	-0.314	-2.500	0.001	2.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.513	-3.768	0.002
y	-3.768	-41.112	0.000
z	0.002	0.000	-37.017

Traceless
	x	y	z
x	1.552	-3.768	0.002
y	-3.768	-3.847	0.000
z	0.002	0.000	2.296

Polar
3z²-r²	4.591
x²-y²	3.599
xy	-3.768
xz	0.002
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	232.945
(<r²>)^1/2	15.263

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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