CCCBDB calculation results Page

using model chemistry: B1B95/6-31G

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 B1B95/6-31G

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-271.567081
Energy at 298.15K	-271.577614
Nuclear repulsion energy	235.582700

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3050	9.34
2	A	3147	3002	37.00
3	A	3142	2997	69.66
4	A	3141	2996	1.09
5	A	3115	2971	0.06
6	A	3081	2938	17.12
7	A	3070	2928	7.92
8	A	3067	2925	4.95
9	A	3054	2912	31.11
10	A	3035	2894	13.90
11	A	1750	1669	102.70
12	A	1548	1476	9.03
13	A	1543	1471	9.26
14	A	1535	1464	3.13
15	A	1518	1448	17.27
16	A	1505	1436	26.34
17	A	1493	1424	5.09
18	A	1457	1390	1.87
19	A	1431	1364	45.77
20	A	1426	1360	23.14
21	A	1360	1297	40.47
22	A	1352	1289	0.12
23	A	1279	1220	0.03
24	A	1229	1172	62.27
25	A	1169	1115	1.97
26	A	1161	1107	0.89
27	A	1089	1039	0.15
28	A	1010	964	1.53
29	A	1000	954	0.83
30	A	935	892	8.55
31	A	873	832	1.09
32	A	851	812	0.59
33	A	749	714	5.73
34	A	600	572	12.01
35	A	486	464	0.03
36	A	398	380	1.23
37	A	348	332	3.21
38	A	240	229	0.05
39	A	183	174	5.08
40	A	103	98	0.70
41	A	101	97	0.16
42	A	37	35	0.44

Unscaled Zero Point Vibrational Energy (zpe) 31404.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 29950.8 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 B1B95/6-31G

A	B	C
0.27728	0.06003	0.05121

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.746	-0.288	0.000
C2	-1.396	0.426	0.000
C3	-0.223	-0.549	-0.001
C4	1.129	0.130	-0.000
C5	2.345	-0.760	0.000
O6	1.232	1.364	-0.000
H7	-3.571	0.429	0.000
H8	-2.859	-0.925	-0.884
H9	-2.859	-0.925	0.884
H10	-1.312	1.084	-0.871
H11	-1.311	1.082	0.873
H12	-0.273	-1.216	0.872
H13	-0.273	-1.215	-0.875
H14	3.248	-0.151	-0.002
H15	2.347	-1.409	0.883
H16	2.346	-1.413	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5272	2.5366	3.8972	5.1131	4.3072	1.0935	1.0954	1.0954	2.1674	2.1674	2.7816	2.7817	5.9959	5.2894	5.2881
C2	1.5272		1.5250	2.5420	3.9246	2.7901	2.1753	2.1788	2.1788	1.0952	1.0952	2.1718	2.1717	4.6798	4.2610	4.2607
C3	2.5366	1.5250		1.5122	2.5767	2.4028	3.4883	2.8058	2.8062	2.1466	2.1466	1.1000	1.1000	3.4938	2.8506	2.8488
C4	3.8972	2.5420	1.5122		1.5072	1.2386	4.7095	4.2186	4.2188	2.7613	2.7612	2.1302	2.1301	2.1380	2.1522	2.1524
C5	5.1131	3.9246	2.5767	1.5072		2.3982	6.0348	5.2816	5.2815	4.1873	4.1866	2.7970	2.7980	1.0896	1.0951	1.0951
O6	4.3072	2.7901	2.4028	1.2386	2.3982		4.8931	4.7702	4.7706	2.7031	2.7036	3.1117	3.1110	2.5219	3.1166	3.1183
H7	1.0935	2.1753	3.4883	4.7095	6.0348	4.8931		1.7671	1.7671	2.5085	2.5088	3.7876	3.7874	6.8441	6.2600	6.2592
H8	1.0954	2.1788	2.8058	4.2186	5.2816	4.7702	1.7671		1.7679	2.5354	3.0839	3.1396	2.6021	6.2193	5.5194	5.2278
H9	1.0954	2.1788	2.8062	4.2188	5.2815	4.7706	1.7671	1.7679		3.0839	2.5351	2.6025	3.1405	6.2198	5.2290	5.5169
H10	2.1674	1.0952	2.1466	2.7613	4.1873	2.7031	2.5085	2.5354	3.0839		1.7439	3.0671	2.5220	4.8035	4.7622	4.4285
H11	2.1674	1.0952	2.1466	2.7612	4.1866	2.7036	2.5088	3.0839	2.5351	1.7439		2.5223	3.0671	4.8037	4.4264	4.7613
H12	2.7816	2.1718	1.1000	2.1302	2.7970	3.1117	3.7876	3.1396	2.6025	3.0671	2.5223		1.7467	3.7814	2.6275	3.1564
H13	2.7817	2.1717	1.1000	2.1301	2.7980	3.1110	3.7874	2.6021	3.1405	2.5220	3.0671	1.7467		3.7810	3.1613	2.6266
H14	5.9959	4.6798	3.4938	2.1380	1.0896	2.5219	6.8441	6.2193	6.2198	4.8035	4.8037	3.7814	3.7810		1.7825	1.7826
H15	5.2894	4.2610	2.8506	2.1522	1.0951	3.1166	6.2600	5.5194	5.2290	4.7622	4.4264	2.6275	3.1613	1.7825		1.7615
H16	5.2881	4.2607	2.8488	2.1524	1.0951	3.1183	6.2592	5.2278	5.5169	4.4285	4.7613	3.1564	2.6266	1.7826	1.7615

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	112.423	C1	C2	H10	110.399
C1	C2	H11	110.398	C2	C1	H7	111.129
C2	C1	H8	111.292	C2	C1	H9	111.295
C2	C3	C4	113.641	C2	C3	H12	110.616
C2	C3	H13	110.610	C3	C2	H10	108.921
C3	C2	H11	108.922	C3	C4	C5	117.167
C3	C4	O6	121.418	C4	C3	H12	108.234
C4	C3	H13	108.229	C4	C5	H14	109.793
C4	C5	H15	110.590	C4	C5	H16	110.608
C5	C4	O6	121.414	H7	C1	H8	107.668
H7	C1	H9	107.672	H8	C1	H9	107.602
H10	C2	H11	105.529	H12	C3	H13	105.117
H14	C5	H15	109.353	H14	C5	H16	109.366
H15	C5	H16	107.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.462
2	C	-0.281
3	C	-0.367
4	C	0.350
5	C	-0.524
6	O	-0.412
7	H	0.158
8	H	0.148
9	H	0.148
10	H	0.170
11	H	0.170
12	H	0.174
13	H	0.174
14	H	0.194
15	H	0.180
16	H	0.179

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

	x	y	z	Total
	-0.332	-2.963	0.001	2.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.994	-4.364	0.002
y	-4.364	-41.642	-0.000
z	0.002	-0.000	-36.878

Traceless
	x	y	z
x	2.265	-4.364	0.002
y	-4.364	-4.706	-0.000
z	0.002	-0.000	2.441

Polar
3z²-r²	4.881
x²-y²	4.647
xy	-4.364
xz	0.002
yz	-0.000

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

	x	y	z
x	9.020	-0.106	0.000
y	-0.106	8.371	-0.000
z	0.000	-0.000	6.549

<r²> (average value of r²) Å²

<r²>	227.525
(<r²>)^1/2	15.084

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

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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