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	-270.295092
Energy at 298.15K	-270.305721
Nuclear repulsion energy	234.649213

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	3050	11.33
2	A	3130	3020	46.22
3	A	3114	3005	25.92
4	A	3113	3004	16.28
5	A	3104	2995	8.76
6	A	3085	2977	1.44
7	A	3067	2960	19.25
8	A	3054	2947	9.62
9	A	3049	2942	0.78
10	A	3048	2941	21.33
11	A	1750	1688	94.37
12	A	1571	1516	8.68
13	A	1566	1511	9.22
14	A	1557	1502	4.39
15	A	1544	1490	10.98
16	A	1532	1479	1.82
17	A	1520	1466	14.21
18	A	1463	1411	3.42
19	A	1429	1379	40.72
20	A	1391	1343	4.80
21	A	1367	1319	4.47
22	A	1333	1286	14.44
23	A	1304	1259	13.29
24	A	1219	1176	71.38
25	A	1148	1108	3.66
26	A	1138	1098	23.20
27	A	1053	1016	4.38
28	A	1022	986	2.21
29	A	982	947	14.05
30	A	906	874	4.89
31	A	880	849	5.20
32	A	794	766	3.85
33	A	767	740	0.93
34	A	600	579	0.38
35	A	520	502	14.11
36	A	399	385	1.05
37	A	323	311	0.27
38	A	249	240	0.02
39	A	190	184	0.21
40	A	144	139	0.51
41	A	91	88	0.86
42	A	53	51	2.52

Unscaled Zero Point Vibrational Energy (zpe) 31364.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 30263.6 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
0.23475	0.06094	0.05393

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	-0.001
C2	1.396	0.428	0.001
C3	0.218	-0.560	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	-0.000
H8	2.865	-0.929	0.885
H9	2.864	-0.926	-0.890
H10	1.312	1.077	0.879
H11	1.310	1.079	-0.876
H12	0.266	-1.219	-0.879
H13	0.265	-1.219	0.881
H14	-3.264	-0.173	-0.000
H15	-2.335	-1.421	-0.885
H16	-2.335	-1.421	0.885

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	4.3240	1.0955	1.0966	1.0966	2.1781	2.1782	2.8017	2.8034	6.0246	5.2921	5.2926
C2	1.5417		1.5379	2.5475	3.9356	2.7917	2.1851	2.1868	2.1868	1.0956	1.0955	2.1829	2.1828	4.6986	4.2568	4.2565
C3	2.5559	1.5379		1.5274	2.5784	2.4187	3.5069	2.8160	2.8164	2.1567	2.1567	1.1003	1.1003	3.5032	2.8355	2.8350
C4	3.9200	2.5475	1.5274		1.5248	1.2341	4.7257	4.2372	4.2364	2.7625	2.7607	2.1459	2.1458	2.1520	2.1629	2.1631
C5	5.1339	3.9356	2.5784	1.5248		2.4261	6.0542	5.2945	5.2940	4.1978	4.1966	2.7972	2.7971	1.0916	1.0969	1.0969
O6	4.3240	2.7917	2.4187	1.2341	2.4261		4.9022	4.7825	4.7807	2.7061	2.7029	3.1228	3.1227	2.5585	3.1361	3.1366
H7	1.0955	2.1851	3.5069	4.7257	6.0542	4.9022		1.7747	1.7747	2.5174	2.5179	3.8069	3.8078	6.8718	6.2622	6.2624
H8	1.0966	2.1868	2.8160	4.2372	5.2945	4.7825	1.7747		1.7751	2.5371	3.0906	3.1555	2.6167	6.2392	5.5156	5.2237
H9	1.0966	2.1868	2.8164	4.2364	5.2940	4.7807	1.7747	1.7751		3.0905	2.5368	2.6153	3.1590	6.2383	5.2228	5.5161
H10	2.1781	1.0956	2.1567	2.7625	4.1978	2.7061	2.5174	2.5371	3.0905		1.7550	3.0758	2.5233	4.8247	4.7594	4.4205
H11	2.1782	1.0955	2.1567	2.7607	4.1966	2.7029	2.5179	3.0906	2.5368	1.7550		2.5250	3.0758	4.8231	4.4202	4.7581
H12	2.8017	2.1829	1.1003	2.1459	2.7972	3.1228	3.8069	3.1555	2.6153	3.0758	2.5250		1.7602	3.7850	2.6083	3.1488
H13	2.8034	2.1828	1.1003	2.1458	2.7971	3.1227	3.8078	2.6167	3.1590	2.5233	3.0758	1.7602		3.7847	3.1496	2.6078
H14	6.0246	4.6986	3.5032	2.1520	1.0916	2.5585	6.8718	6.2392	6.2383	4.8247	4.8231	3.7850	3.7847		1.7896	1.7898
H15	5.2921	4.2568	2.8355	2.1629	1.0969	3.1361	6.2622	5.5156	5.2228	4.7594	4.4202	2.6083	3.1496	1.7896		1.7700
H16	5.2926	4.2565	2.8350	2.1631	1.0969	3.1366	6.2624	5.2237	5.5161	4.4205	4.7581	3.1488	2.6078	1.7898	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	112.184	C1	C2	H10	110.205
C1	C2	H11	110.213	C2	C1	H7	110.767
C2	C1	H8	110.835	C2	C1	H9	110.833
C2	C3	C4	112.416	C2	C3	H12	110.578
C2	C3	H13	110.570	C3	C2	H10	108.803
C3	C2	H11	108.805	C3	C4	C5	115.292
C3	C4	O6	121.929	C4	C3	H12	108.406
C4	C3	H13	108.399	C4	C5	H14	109.560
C4	C5	H15	110.108	C4	C5	H16	110.120
C5	C4	O6	122.779	H7	C1	H8	108.113
H7	C1	H9	108.115	H8	C1	H9	108.066
H10	C2	H11	106.448	H12	C3	H13	106.244
H14	C5	H15	109.717	H14	C5	H16	109.733
H15	C5	H16	107.576

Electronic energy levels

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

Number	Element	Mulliken	ESP
1	C	-0.549	-0.402
2	H	0.188	0.110
3	H	0.193	0.111
4	H	0.192	0.096
5	C	-0.379	0.228
6	H	0.192	-0.018
7	H	0.209	0.005
8	C	-0.450	-0.435
9	H	0.219	0.118
10	C	-0.636	-0.641
11	H	0.222	0.169
12	H	0.216	0.172
13	C	0.423	0.657
14	O	-0.441	-0.455
15	H	0.191	0.110
16	H	0.210	0.174

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

	x	y	z	Total
	1.465	2.229	0.499	2.714
CHELPG
AIM
ESP	1.461	2.234	0.506	2.717

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.120	-4.491	-1.071
y	-4.491	-40.341	-0.520
z	-1.071	-0.520	-37.519

Traceless
	x	y	z
x	-1.191	-4.491	-1.071
y	-4.491	-1.521	-0.520
z	-1.071	-0.520	2.711

Polar
3z²-r²	5.423
x²-y²	0.220
xy	-4.491
xz	-1.071
yz	-0.520

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

	x	y	z
x	8.854	0.090	0.187
y	0.090	7.669	0.161
z	0.187	0.161	6.430

<r²> (average value of r²) Å²

<r²>	229.083
(<r²>)^1/2	15.135

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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)