CCCBDB calculation results Page

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at BLYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-271.651795
Energy at 298.15K	-271.662030
Nuclear repulsion energy	232.995617

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3073	12.26
2	A	3015	3020	41.51
3	A	3011	3016	77.64
4	A	3009	3014	0.11
5	A	2986	2990	0.09
6	A	2963	2968	20.24
7	A	2951	2956	7.91
8	A	2942	2947	32.29
9	A	2939	2943	10.66
10	A	2917	2922	16.79
11	A	1715	1718	123.48
12	A	1442	1444	3.21
13	A	1431	1434	4.36
14	A	1421	1423	2.26
15	A	1409	1411	8.46
16	A	1397	1399	15.46
17	A	1383	1385	0.20
18	A	1361	1363	0.62
19	A	1337	1339	35.34
20	A	1322	1324	24.95
21	A	1278	1280	0.32
22	A	1272	1274	11.10
23	A	1204	1205	0.00
24	A	1138	1139	75.50
25	A	1094	1096	0.74
26	A	1090	1091	0.25
27	A	1021	1023	0.32
28	A	940	942	0.82
29	A	924	926	6.63
30	A	875	877	13.47
31	A	805	807	0.83
32	A	790	791	2.28
33	A	708	709	3.19
34	A	571	572	9.97
35	A	464	465	0.02
36	A	383	384	1.10
37	A	330	331	2.44
38	A	246	246	0.06
39	A	171	171	4.22
40	A	112	112	0.13
41	A	89	90	0.37
42	A	13	13	0.54

Unscaled Zero Point Vibrational Energy (zpe) 29767.8 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 29815.4 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/cc-pVDZ

A	B	C
0.27292	0.05833	0.04987

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.783	-0.292	-0.003
C2	-1.422	0.429	0.016
C3	-0.227	-0.541	-0.010
C4	1.148	0.146	-0.004
C5	2.372	-0.775	0.007
O6	1.262	1.369	-0.007
H7	-3.622	0.433	0.017
H8	-2.902	-0.916	-0.915
H9	-2.902	-0.964	0.874
H10	-1.341	1.120	-0.849
H11	-1.342	1.074	0.916
H12	-0.263	-1.244	0.855
H13	-0.270	-1.203	-0.907
H14	3.297	-0.172	-0.022
H15	2.370	-1.409	0.919
H16	2.349	-1.468	-0.861

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5407	2.5682	3.9555	5.1776	4.3727	1.1090	1.1110	1.1110	2.1885	2.1878	2.8269	2.8211	6.0816	5.3523	5.3340
C2	1.5407		1.5391	2.5854	3.9800	2.8435	2.2002	2.2059	2.2062	1.1100	1.1103	2.2011	2.1995	4.7573	4.3091	4.3106
C3	2.5682	1.5391		1.5374	2.6095	2.4218	3.5319	2.8489	2.8486	2.1692	2.1698	1.1150	1.1153	3.5437	2.8910	2.8665
C4	3.9555	2.5854	1.5374		1.5318	1.2280	4.7786	4.2853	4.2901	2.8034	2.8120	2.1592	2.1556	2.1728	2.1825	2.1866
C5	5.1776	3.9800	2.6095	1.5318		2.4142	6.1143	5.3560	5.3480	4.2556	4.2471	2.8078	2.8283	1.1048	1.1110	1.1107
O6	4.3727	2.8435	2.4218	1.2280	2.4142		4.9726	4.8357	4.8533	2.7472	2.7784	3.1458	3.1257	2.5531	3.1310	3.1557
H7	1.1090	2.2002	3.5319	4.7786	6.1143	4.9726		1.7901	1.7901	2.5344	2.5331	3.8465	3.8418	6.9457	6.3329	6.3269
H8	1.1110	2.2059	2.8489	4.2853	5.3560	4.8357	1.7901		1.7894	2.5662	3.1215	3.1944	2.6475	6.3077	5.6033	5.2801
H9	1.1110	2.2062	2.8486	4.2901	5.3480	4.8533	1.7901	1.7894		3.1220	2.5662	2.6535	3.1864	6.3134	5.2904	5.5526
H10	2.1885	1.1100	2.1692	2.8034	4.2556	2.7472	2.5344	2.5662	3.1220		1.7660	3.1072	2.5580	4.8857	4.8262	4.5069
H11	2.1878	1.1103	2.1698	2.8120	4.2471	2.7784	2.5331	3.1215	2.5662	1.7660		2.5571	3.1068	4.8944	4.4656	4.8206
H12	2.8269	2.2011	1.1150	2.1592	2.8078	3.1458	3.8465	3.1944	2.6535	3.1072	2.5571		1.7623	3.8204	2.6388	3.1330
H13	2.8211	2.1995	1.1153	2.1556	2.8283	3.1257	3.8418	2.6475	3.1864	2.5580	3.1068	1.7623		3.8177	3.2163	2.6328
H14	6.0816	4.7573	3.5437	2.1728	1.1048	2.5531	6.9457	6.3077	6.3134	4.8857	4.8944	3.8204	3.8177		1.8100	1.8122
H15	5.3523	4.3091	2.8910	2.1825	1.1110	3.1310	6.3329	5.6033	5.2904	4.8262	4.4656	2.6388	3.2163	1.8100		1.7805
H16	5.3340	4.3106	2.8665	2.1866	1.1107	3.1557	6.3269	5.2801	5.5526	4.5069	4.8206	3.1330	2.6328	1.8122	1.7805

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	112.997	C1	C2	H10	110.244
C1	C2	H11	110.181	C2	C1	H7	111.226
C2	C1	H8	111.562	C2	C1	H9	111.581
C2	C3	C4	114.356	C2	C3	H12	111.051
C2	C3	H13	110.905	C3	C2	H10	108.854
C3	C2	H11	108.889	C3	C4	C5	116.473
C3	C4	O6	121.874	C4	C3	H12	107.934
C4	C3	H13	107.641	C4	C5	H14	109.933
C4	C5	H15	110.330	C4	C5	H16	110.678
C5	C4	O6	121.653	H7	C1	H8	107.482
H7	C1	H9	107.480	H8	C1	H9	107.283
H10	C2	H11	105.382	H12	C3	H13	104.408
H14	C5	H15	109.538	H14	C5	H16	109.768
H15	C5	H16	106.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.022
2	C	0.009
3	C	0.005
4	C	-0.012
5	C	0.044
6	O	-0.175
7	H	0.002
8	H	0.003
9	H	0.003
10	H	0.003
11	H	0.002
12	H	0.010
13	H	0.012
14	H	0.017
15	H	0.029
16	H	0.026

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

	x	y	z	Total
	-0.298	-2.381	0.011	2.399
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.222	-3.620	0.035
y	-3.620	-41.439	0.006
z	0.035	0.006	-37.456

Traceless
	x	y	z
x	1.226	-3.620	0.035
y	-3.620	-3.600	0.006
z	0.035	0.006	2.374

Polar
3z²-r²	4.749
x²-y²	3.218
xy	-3.620
xz	0.035
yz	0.006

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

	x	y	z
x	10.858	-0.239	0.009
y	-0.239	9.061	0.005
z	0.009	0.005	7.215

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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