CCCBDB calculation results Page

using model chemistry: B3LYP/3-21G*

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 B3LYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-270.298406
Energy at 298.15K	-270.308929
Nuclear repulsion energy	234.554740

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3039	10.02
2	A	3120	3001	50.96
3	A	3112	2994	34.74
4	A	3105	2987	6.25
5	A	3091	2973	2.99
6	A	3073	2956	12.76
7	A	3055	2939	4.99
8	A	3053	2937	4.19
9	A	3044	2928	23.08
10	A	3029	2914	9.59
11	A	1745	1679	70.97
12	A	1571	1511	6.25
13	A	1568	1509	7.58
14	A	1549	1490	4.15
15	A	1547	1488	15.05
16	A	1523	1465	19.91
17	A	1507	1450	9.76
18	A	1464	1408	1.73
19	A	1432	1378	34.93
20	A	1403	1350	13.00
21	A	1365	1313	0.10
22	A	1346	1295	30.70
23	A	1293	1244	0.02
24	A	1190	1145	85.46
25	A	1174	1129	2.28
26	A	1146	1102	2.88
27	A	1039	1000	0.19
28	A	1025	986	1.66
29	A	982	944	4.85
30	A	898	864	15.13
31	A	871	838	1.13
32	A	818	787	0.39
33	A	741	713	5.61
34	A	581	559	9.13
35	A	496	477	0.31
36	A	401	386	1.08
37	A	345	332	3.77
38	A	244	235	0.08
39	A	181	174	5.08
40	A	125	120	0.19
41	A	92	89	0.15
42	A	38	36	0.69

Unscaled Zero Point Vibrational Energy (zpe) 31270.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 30081.7 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 B3LYP/3-21G*

A	B	C
0.27169	0.05971	0.05081

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.759	-0.292	-0.000
C2	1.396	0.428	0.001
C3	0.218	-0.561	-0.001
C4	-1.136	0.147	-0.000
C5	-2.352	-0.773	0.000
O6	-1.229	1.378	-0.000
H7	3.581	0.433	0.002
H8	2.865	-0.930	0.886
H9	2.865	-0.925	-0.889
H10	1.311	1.077	0.880
H11	1.311	1.080	-0.875
H12	0.265	-1.217	-0.882
H13	0.265	-1.221	0.878
H14	-3.264	-0.173	-0.002
H15	-2.334	-1.423	-0.883
H16	-2.336	-1.418	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5417	2.5559	3.9200	5.1339	4.3239	1.0955	1.0966	1.0966	2.1782	2.1780	2.8024	2.8028	6.0246	5.2915	5.2932
C2	1.5417		1.5378	2.5474	3.9355	2.7917	2.1851	2.1869	2.1868	1.0955	1.0956	2.1827	2.1830	4.6986	4.2566	4.2567
C3	2.5559	1.5378		1.5275	2.5784	2.4187	3.5069	2.8158	2.8167	2.1568	2.1566	1.1003	1.1002	3.5032	2.8342	2.8363
C4	3.9200	2.5474	1.5275		1.5248	1.2341	4.7257	4.2367	4.2370	2.7618	2.7613	2.1456	2.1461	2.1520	2.1632	2.1628
C5	5.1339	3.9355	2.5784	1.5248		2.4261	6.0542	5.2935	5.2951	4.1969	4.1974	2.7978	2.7964	1.0916	1.0969	1.0969
O6	4.3239	2.7917	2.4187	1.2341	2.4261		4.9021	4.7822	4.7810	2.7053	2.7034	3.1218	3.1237	2.5585	3.1374	3.1354
H7	1.0955	2.1851	3.5069	4.7257	6.0542	4.9021		1.7747	1.7747	2.5172	2.5180	3.8075	3.8074	6.8718	6.2621	6.2625
H8	1.0966	2.1869	2.8158	4.2367	5.2935	4.7822	1.7747		1.7751	2.5376	3.0905	3.1565	2.6158	6.2387	5.5132	5.2235
H9	1.0966	2.1868	2.8167	4.2370	5.2951	4.7810	1.7747	1.7751		3.0906	2.5363	2.6164	3.1582	6.2390	5.2233	5.5186
H10	2.1782	1.0955	2.1568	2.7618	4.1969	2.7053	2.5172	2.5376	3.0906		1.7550	3.0758	2.5246	4.8242	4.7585	4.4190
H11	2.1780	1.0956	2.1566	2.7613	4.1974	2.7034	2.5180	3.0905	2.5363	1.7550		2.5237	3.0758	4.8235	4.4216	4.7590
H12	2.8024	2.1827	1.1003	2.1456	2.7978	3.1218	3.8075	3.1565	2.6164	3.0758	2.5237		1.7602	3.7846	2.6076	3.1526
H13	2.8028	2.1830	1.1002	2.1461	2.7964	3.1237	3.8074	2.6158	3.1582	2.5246	3.0758	1.7602		3.7851	3.1458	2.6085
H14	6.0246	4.6986	3.5032	2.1520	1.0916	2.5585	6.8718	6.2387	6.2390	4.8242	4.8235	3.7846	3.7851		1.7898	1.7896
H15	5.2915	4.2566	2.8342	2.1632	1.0969	3.1374	6.2621	5.5132	5.2233	4.7585	4.4216	2.6076	3.1458	1.7898		1.7700
H16	5.2932	4.2567	2.8363	2.1628	1.0969	3.1354	6.2625	5.2235	5.5186	4.4190	4.7590	3.1526	2.6085	1.7896	1.7700

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	112.188	C1	C2	H10	110.216
C1	C2	H11	110.204	C2	C1	H7	110.769
C2	C1	H8	110.839	C2	C1	H9	110.833
C2	C3	C4	112.415	C2	C3	H12	110.560
C2	C3	H13	110.592	C3	C2	H10	108.813
C3	C2	H11	108.795	C3	C4	C5	115.291
C3	C4	O6	121.927	C4	C3	H12	108.381
C4	C3	H13	108.424	C4	C5	H14	109.561
C4	C5	H15	110.132	C4	C5	H16	110.099
C5	C4	O6	122.782	H7	C1	H8	108.112
H7	C1	H9	108.113	H8	C1	H9	108.063
H10	C2	H11	106.443	H12	C3	H13	106.242
H14	C5	H15	109.739	H14	C5	H16	109.709
H15	C5	H16	107.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.557
2	H	0.184
3	H	0.184
4	H	0.191
5	C	-0.367
6	H	0.204
7	H	0.204
8	C	-0.460
9	H	0.208
10	C	-0.632
11	H	0.223
12	H	0.212
13	C	0.424
14	O	-0.438
15	H	0.208
16	H	0.212

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

	x	y	z	Total
	-0.219	-2.530	0.000	2.540
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.485	-3.682	0.000
y	-3.682	-41.265	0.000
z	0.000	0.000	-37.140

Traceless
	x	y	z
x	1.717	-3.682	0.000
y	-3.682	-3.952	0.000
z	0.000	0.000	2.235

Polar
3z²-r²	4.470
x²-y²	3.780
xy	-3.682
xz	0.000
yz	0.000

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

	x	y	z
x	8.777	-0.138	0.000
y	-0.138	7.820	-0.000
z	0.000	-0.000	6.206

<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: B3LYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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