CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-50.185447
Energy at 298.15K	-50.195936
Nuclear repulsion energy	130.546919

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3047	20.74
2	A	3081	3002	93.89
3	A	3072	2993	70.18
4	A	3070	2992	2.13
5	A	3065	2987	24.21
6	A	3030	2952	8.25
7	A	2996	2920	8.51
8	A	2990	2914	46.99
9	A	2986	2910	12.46
10	A	2980	2904	36.93
11	A	1658	1616	138.89
12	A	1532	1493	10.08
13	A	1521	1482	8.62
14	A	1518	1479	2.84
15	A	1506	1467	16.59
16	A	1494	1455	7.20
17	A	1487	1449	19.91
18	A	1434	1397	4.93
19	A	1418	1382	42.31
20	A	1377	1342	7.82
21	A	1326	1292	5.89
22	A	1310	1277	7.42
23	A	1282	1249	42.45
24	A	1236	1205	33.41
25	A	1136	1107	3.14
26	A	1121	1092	8.21
27	A	1048	1021	1.86
28	A	1023	997	2.05
29	A	982	957	5.07
30	A	907	884	0.74
31	A	875	853	2.41
32	A	787	767	1.91
33	A	755	736	2.35
34	A	574	559	2.29
35	A	519	505	15.91
36	A	401	391	2.16
37	A	316	308	0.36
38	A	235	229	0.01
39	A	185	180	0.93
40	A	119	116	0.78
41	A	92	90	0.94
42	A	21	20	2.85

Unscaled Zero Point Vibrational Energy (zpe) 30795.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 30009.8 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 B3LYP/CEP-121G

A	B	C
0.23543	0.05928	0.05183

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.792	-0.293	-0.008
C2	-1.426	0.435	0.069
C3	-0.232	-0.543	-0.056
C4	1.150	0.132	-0.020
C5	2.376	-0.785	0.036
O6	1.277	1.383	-0.031
H7	-3.622	0.420	0.087
H8	-2.911	-0.819	-0.967
H9	-2.896	-1.037	0.795
H10	-1.353	1.193	-0.722
H11	-1.344	0.983	1.018
H12	-0.265	-1.305	0.740
H13	-0.299	-1.109	-1.002
H14	3.286	-0.197	-0.105
H15	2.423	-1.289	1.013
H16	2.316	-1.570	-0.731

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5500	2.5723	3.9644	5.1912	4.4006	1.0982	1.0999	1.0999	2.1879	2.1861	2.8231	2.8052	6.0796	5.4062	5.3148
C2	1.5500		1.5481	2.5945	3.9925	2.8659	2.1963	2.2026	2.2037	1.0978	1.0990	2.1965	2.1912	4.7571	4.3211	4.3199
C3	2.5723	1.5481		1.5385	2.6209	2.4473	3.5266	2.8428	2.8402	2.1708	2.1723	1.1029	1.1043	3.5358	2.9578	2.8292
C4	3.9644	2.5945	1.5385		1.5324	1.2576	4.7813	4.2768	4.2896	2.8074	2.8315	2.1550	2.1458	2.1634	2.1694	2.1826
C5	5.1912	3.9925	2.6209	1.5324		2.4320	6.1177	5.3813	5.3325	4.2885	4.2338	2.7820	2.8873	1.0933	1.1000	1.0984
O6	4.4006	2.8659	2.4473	1.2576	2.4320		4.9940	4.8232	4.8946	2.7259	2.8511	3.1936	3.1046	2.5569	3.0891	3.2079
H7	1.0982	2.1963	3.5266	4.7813	6.1177	4.9940		1.7747	1.7748	2.5295	2.5248	3.8302	3.8165	6.9381	6.3493	6.3159
H8	1.0999	2.2026	2.8428	4.2768	5.3813	4.8232	1.7747		1.7760	2.5559	3.1054	3.1867	2.6286	6.2879	5.7090	5.2867
H9	1.0999	2.2037	2.8402	4.2896	5.3325	4.8946	1.7748	1.7760		3.1071	2.5574	2.6456	3.1597	6.3040	5.3296	5.4577
H10	2.1879	1.0978	2.1708	2.8074	4.2885	2.7259	2.5295	2.5559	3.1071		1.7525	3.0920	2.5473	4.8820	4.8399	4.5933
H11	2.1861	1.0990	2.1723	2.8315	4.2338	2.8511	2.5248	3.1054	2.5574	1.7525		2.5446	3.0904	4.9078	4.3985	4.7928
H12	2.8231	2.1965	1.1029	2.1550	2.7820	3.1936	3.8302	3.1867	2.6456	3.0920	2.5446		1.7542	3.8149	2.7015	2.9830
H13	2.8052	2.1912	1.1043	2.1458	2.8873	3.1046	3.8165	2.6286	3.1597	2.5473	3.0904	1.7542		3.8068	3.3913	2.6696
H14	6.0796	4.7571	3.5358	2.1634	1.0933	2.5569	6.9381	6.2879	6.3040	4.8820	4.9078	3.8149	3.8068		1.7852	1.7939
H15	5.4062	4.3211	2.9578	2.1694	1.1000	3.0891	6.3493	5.7090	5.3296	4.8399	4.3985	2.7015	3.3913	1.7852		1.7691
H16	5.3148	4.3199	2.8292	2.1826	1.0984	3.2079	6.3159	5.2867	5.4577	4.5933	4.7928	2.9830	2.6696	1.7939	1.7691

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	112.255	C1	C2	H10	110.271
C1	C2	H11	110.064	C2	C1	H7	110.915
C2	C1	H8	111.312	C2	C1	H9	111.400
C2	C3	C4	114.401	C2	C3	H12	110.786
C2	C3	H13	110.288	C3	C2	H10	109.076
C3	C2	H11	109.125	C3	C4	C5	117.177
C3	C4	O6	121.831	C4	C3	H12	108.211
C4	C3	H13	107.435	C4	C5	H14	109.827
C4	C5	H15	109.904	C4	C5	H16	111.046
C5	C4	O6	120.992	H7	C1	H8	107.675
H7	C1	H9	107.693	H8	C1	H9	107.670
H10	C2	H11	105.838	H12	C3	H13	105.263
H14	C5	H15	108.963	H14	C5	H16	109.875
H15	C5	H16	107.168

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	H	0.142
3	H	0.151
4	H	0.153
5	C	-0.239
6	H	0.134
7	H	0.147
8	C	-0.261
9	H	0.161
10	C	-0.576
11	H	0.187
12	H	0.163
13	C	0.144
14	O	-0.149
15	H	0.138
16	H	0.178

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

	x	y	z	Total
	2.108	2.702	0.784	3.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.634	-5.917	-1.702
y	-5.917	-41.353	-0.905
z	-1.702	-0.905	-37.997

Traceless
	x	y	z
x	-2.959	-5.917	-1.702
y	-5.917	-1.037	-0.905
z	-1.702	-0.905	3.996

Polar
3z²-r²	7.993
x²-y²	-1.281
xy	-5.917
xz	-1.702
yz	-0.905

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

	x	y	z
x	10.379	0.289	0.264
y	0.289	9.061	0.220
z	0.264	0.220	7.651

<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/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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