CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

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 B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-270.150929
Energy at 298.15K	-270.161464
Nuclear repulsion energy	235.770365

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3046	7.89
2	A	3145	3009	42.94
3	A	3140	3004	29.71
4	A	3133	2998	4.11
5	A	3116	2981	2.80
6	A	3092	2958	11.43
7	A	3081	2947	4.49
8	A	3069	2936	2.89
9	A	3059	2927	22.11
10	A	3048	2916	9.20
11	A	1766	1690	75.34
12	A	1563	1496	7.31
13	A	1562	1494	9.47
14	A	1540	1474	5.06
15	A	1538	1471	17.71
16	A	1514	1449	21.51
17	A	1495	1431	11.41
18	A	1458	1395	3.16
19	A	1424	1362	43.09
20	A	1399	1339	16.23
21	A	1359	1300	0.11
22	A	1341	1283	43.64
23	A	1286	1230	0.01
24	A	1197	1145	81.25
25	A	1168	1118	2.78
26	A	1149	1099	2.34
27	A	1060	1014	0.09
28	A	1018	974	1.72
29	A	984	941	1.64
30	A	911	872	14.17
31	A	866	828	1.62
32	A	829	793	0.50
33	A	737	705	6.40
34	A	584	559	9.10
35	A	495	473	0.54
36	A	395	378	1.18
37	A	348	333	4.15
38	A	246	235	0.08
39	A	181	173	5.02
40	A	115	110	0.17
41	A	91	87	0.20
42	A	44	42	0.71

Unscaled Zero Point Vibrational Energy (zpe) 31365.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 30007.0 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 B1B95/3-21G

A	B	C
0.27356	0.06063	0.05153

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.738	-0.291	-0.000
C2	-1.382	0.426	0.001
C3	-0.216	-0.563	-0.000
C4	1.127	0.145	-0.000
C5	2.340	-0.766	0.000
O6	1.211	1.373	-0.000
H7	-3.561	0.430	0.000
H8	-2.841	-0.925	-0.887
H9	-2.841	-0.927	0.885
H10	-1.294	1.077	-0.875
H11	-1.294	1.074	0.878
H12	-0.265	-1.221	0.878
H13	-0.265	-1.219	-0.880
H14	3.249	-0.165	-0.002
H15	2.324	-1.410	0.886
H16	2.322	-1.414	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5335	2.5362	3.8894	5.0996	4.2849	1.0937	1.0951	1.0951	2.1727	2.1726	2.7848	2.7842	5.9884	5.2589	5.2575
C2	1.5335		1.5290	2.5251	3.9081	2.7606	2.1784	2.1773	2.1773	1.0943	1.0943	2.1756	2.1755	4.6692	4.2296	4.2295
C3	2.5362	1.5290		1.5183	2.5639	2.4051	3.4886	2.7937	2.7940	2.1477	2.1478	1.0990	1.0990	3.4883	2.8203	2.8187
C4	3.8894	2.5251	1.5183		1.5163	1.2312	4.6964	4.2040	4.2046	2.7372	2.7379	2.1387	2.1385	2.1447	2.1528	2.1531
C5	5.0996	3.9081	2.5639	1.5163		2.4184	6.0201	5.2581	5.2581	4.1665	4.1663	2.7856	2.7866	1.0901	1.0953	1.0952
O6	4.2849	2.7606	2.4051	1.2312	2.4184		4.8638	4.7414	4.7425	2.6691	2.6709	3.1110	3.1101	2.5537	3.1259	3.1275
H7	1.0937	2.1784	3.4886	4.6964	6.0201	4.8638		1.7722	1.7722	2.5148	2.5149	3.7896	3.7890	6.8359	6.2285	6.2277
H8	1.0951	2.1773	2.7937	4.2040	5.2581	4.7414	1.7722		1.7724	2.5297	3.0831	3.1372	2.5925	6.2007	5.4816	5.1858
H9	1.0951	2.1773	2.7940	4.2046	5.2581	4.7425	1.7722	1.7724		3.0831	2.5296	2.5933	3.1367	6.2015	5.1872	5.4789
H10	2.1727	1.0943	2.1477	2.7372	4.1665	2.6691	2.5148	2.5297	3.0831		1.7527	3.0678	2.5158	4.7897	4.7294	4.3904
H11	2.1726	1.0943	2.1478	2.7379	4.1663	2.6709	2.5149	3.0831	2.5296	1.7527		2.5156	3.0678	4.7905	4.3886	4.7291
H12	2.7848	2.1756	1.0990	2.1387	2.7856	3.1110	3.7896	3.1372	2.5933	3.0678	2.5156		1.7589	3.7731	2.5950	3.1348
H13	2.7842	2.1755	1.0990	2.1385	2.7866	3.1101	3.7890	2.5925	3.1367	2.5158	3.0678	1.7589		3.7728	3.1395	2.5943
H14	5.9884	4.6692	3.4883	2.1447	1.0901	2.5537	6.8359	6.2007	6.2015	4.7897	4.7905	3.7731	3.7728		1.7875	1.7876
H15	5.2589	4.2296	2.8203	2.1528	1.0953	3.1259	6.2285	5.4816	5.1872	4.7294	4.3886	2.5950	3.1395	1.7875		1.7678
H16	5.2575	4.2295	2.8187	2.1531	1.0952	3.1275	6.2277	5.1858	5.4789	4.3904	4.7291	3.1348	2.5943	1.7876	1.7678

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	111.819	C1	C2	H10	110.431
C1	C2	H11	110.428	C2	C1	H7	110.918
C2	C1	H8	110.749	C2	C1	H9	110.751
C2	C3	C4	111.918	C2	C3	H12	110.690
C2	C3	H13	110.680	C3	C2	H10	108.784
C3	C2	H11	108.788	C3	C4	C5	115.319
C3	C4	O6	121.675	C4	C3	H12	108.533
C4	C3	H13	108.521	C4	C5	H14	109.658
C4	C5	H15	110.002	C4	C5	H16	110.021
C5	C4	O6	123.006	H7	C1	H8	108.131
H7	C1	H9	108.133	H8	C1	H9	108.048
H10	C2	H11	106.421	H12	C3	H13	106.302
H14	C5	H15	109.753	H14	C5	H16	109.768
H15	C5	H16	107.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.605
2	C	-0.415
3	C	-0.502
4	C	0.416
5	C	-0.680
6	O	-0.439
7	H	0.209
8	H	0.201
9	H	0.201
10	H	0.226
11	H	0.226
12	H	0.229
13	H	0.229
14	H	0.242
15	H	0.231
16	H	0.231

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

	x	y	z	Total
	-0.196	-2.578	0.001	2.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.105	-3.699	0.002
y	-3.699	-41.026	0.000
z	0.002	0.000	-36.954

Traceless
	x	y	z
x	1.885	-3.699	0.002
y	-3.699	-3.996	0.000
z	0.002	0.000	2.111

Polar
3z²-r²	4.223
x²-y²	3.920
xy	-3.699
xz	0.002
yz	0.000

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

	x	y	z
x	8.731	-0.144	0.000
y	-0.144	7.812	-0.000
z	0.000	-0.000	6.201

<r²> (average value of r²) Å²

<r²>	226.174
(<r²>)^1/2	15.039

	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: B1B95/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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