CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G**

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 B3PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-271.693967
Energy at 298.15K	-271.704496
Nuclear repulsion energy	235.710953

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3048	9.31
2	A	3136	3005	35.70
3	A	3132	3001	49.61
4	A	3128	2998	7.98
5	A	3121	2991	5.23
6	A	3088	2960	7.03
7	A	3056	2929	3.34
8	A	3051	2924	41.99
9	A	3049	2922	12.99
10	A	3032	2906	6.25
11	A	1828	1752	173.61
12	A	1515	1452	4.20
13	A	1507	1445	7.63
14	A	1501	1438	1.85
15	A	1487	1426	13.56
16	A	1471	1410	8.32
17	A	1470	1409	5.31
18	A	1420	1361	3.84
19	A	1391	1333	51.73
20	A	1383	1326	6.19
21	A	1330	1275	2.95
22	A	1298	1244	15.97
23	A	1269	1217	24.12
24	A	1229	1178	40.39
25	A	1132	1085	3.26
26	A	1121	1074	7.88
27	A	1063	1019	0.43
28	A	1000	958	2.79
29	A	966	926	4.18
30	A	923	885	1.70
31	A	854	819	2.34
32	A	788	756	2.74
33	A	746	715	3.07
34	A	567	543	4.48
35	A	523	501	13.03
36	A	410	393	1.95
37	A	320	307	0.32
38	A	254	244	0.01
39	A	184	176	1.09
40	A	134	129	0.22
41	A	87	83	0.69
42	A	52	49	2.10

Unscaled Zero Point Vibrational Energy (zpe) 31098.7 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 29805.0 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 B3PW91/6-31G**

A	B	C
0.24553	0.06113	0.05283

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.752	-0.290	-0.002
C2	-1.404	0.426	0.019
C3	-0.224	-0.538	-0.015
C4	1.134	0.144	-0.006
C5	2.346	-0.765	0.009
O6	1.245	1.353	-0.008
H7	-3.579	0.426	0.023
H8	-2.869	-0.898	-0.906
H9	-2.866	-0.956	0.860
H10	-1.325	1.112	-0.832
H11	-1.323	1.055	0.912
H12	-0.261	-1.236	0.835
H13	-0.270	-1.183	-0.906
H14	3.257	-0.168	-0.044
H15	2.358	-1.365	0.927
H16	2.316	-1.470	-0.829

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5261	2.5399	3.9095	5.1202	4.3217	1.0944	1.0961	1.0961	2.1648	2.1643	2.7932	2.7880	6.0101	5.3042	5.2689
C2	1.5261		1.5239	2.5533	3.9347	2.8072	2.1756	2.1806	2.1809	1.0954	1.0957	2.1759	2.1741	4.6988	4.2646	4.2604
C3	2.5399	1.5239		1.5194	2.5805	2.3955	3.4914	2.8142	2.8143	2.1455	2.1463	1.1003	1.1006	3.5009	2.8706	2.8256
C4	3.9095	2.5533	1.5194		1.5155	1.2150	4.7217	4.2329	4.2377	2.7688	2.7770	2.1344	2.1304	2.1463	2.1556	2.1630
C5	5.1202	3.9347	2.5805	1.5155		2.3878	6.0443	5.2967	5.2847	4.2087	4.1947	2.7749	2.8031	1.0908	1.0962	1.0956
O6	4.3217	2.8072	2.3955	1.2150	2.3878		4.9133	4.7755	4.7952	2.7103	2.7449	3.1120	3.0877	2.5220	3.0827	3.1290
H7	1.0944	2.1756	3.4914	4.7217	6.0443	4.9133		1.7668	1.7668	2.5061	2.5052	3.7995	3.7949	6.8624	6.2677	6.2513
H8	1.0961	2.1806	2.8142	4.2329	5.2967	4.7755	1.7668		1.7671	2.5357	3.0839	3.1543	2.6144	6.2294	5.5592	5.2172
H9	1.0961	2.1809	2.8143	4.2377	5.2847	4.7952	1.7668	1.7671		3.0844	2.5355	2.6204	3.1479	6.2395	5.2409	5.4748
H10	2.1648	1.0954	2.1455	2.7688	4.2087	2.7103	2.5061	2.5357	3.0844		1.7444	3.0699	2.5266	4.8224	4.7748	4.4639
H11	2.1643	1.0957	2.1463	2.7770	4.1947	2.7449	2.5052	3.0839	2.5355	1.7444		2.5267	3.0694	4.8362	4.4061	4.7596
H12	2.7932	2.1759	1.1003	2.1344	2.7749	3.1120	3.7995	3.1543	2.6204	3.0699	2.5267		1.7422	3.7801	2.6240	3.0767
H13	2.7880	2.1741	1.1006	2.1304	2.8031	3.0877	3.7949	2.6144	3.1479	2.5266	3.0694	1.7422		3.7700	3.2098	2.6033
H14	6.0101	4.6988	3.5009	2.1463	1.0908	2.5220	6.8624	6.2294	6.2395	4.8224	4.8362	3.7801	3.7700		1.7844	1.7881
H15	5.3042	4.2646	2.8706	2.1556	1.0962	3.0827	6.2677	5.5592	5.2409	4.7748	4.4061	2.6240	3.2098	1.7844		1.7599
H16	5.2689	4.2604	2.8256	2.1630	1.0956	3.1290	6.2513	5.2172	5.4748	4.4639	4.7596	3.0767	2.6033	1.7881	1.7599

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	112.765	C1	C2	H10	110.258
C1	C2	H11	110.198	C2	C1	H7	111.169
C2	C1	H8	111.478	C2	C1	H9	111.500
C2	C3	C4	114.066	C2	C3	H12	110.997
C2	C3	H13	110.837	C3	C2	H10	108.892
C3	C2	H11	108.937	C3	C4	C5	116.481
C3	C4	O6	121.941	C4	C3	H12	108.053
C4	C3	H13	107.732	C4	C5	H14	109.801
C4	C5	H15	110.220	C4	C5	H16	110.838
C5	C4	O6	121.578	H7	C1	H8	107.524
H7	C1	H9	107.524	H8	C1	H9	107.434
H10	C2	H11	105.522	H12	C3	H13	104.666
H14	C5	H15	109.365	H14	C5	H16	109.738
H15	C5	H16	106.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.388
2	H	0.130
3	H	0.136
4	H	0.132
5	C	-0.253
6	H	0.128
7	H	0.138
8	C	-0.306
9	H	0.153
10	C	-0.468
11	H	0.165
12	H	0.144
13	C	0.429
14	O	-0.440
15	H	0.140
16	H	0.160

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

	x	y	z	Total
	1.964	2.133	0.607	2.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.596	-4.699	-1.265
y	-4.699	-39.219	-0.657
z	-1.265	-0.657	-36.844

Traceless
	x	y	z
x	-3.565	-4.699	-1.265
y	-4.699	0.002	-0.657
z	-1.265	-0.657	3.563

Polar
3z²-r²	7.126
x²-y²	-2.377
xy	-4.699
xz	-1.265
yz	-0.657

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	227.977
(<r²>)^1/2	15.099

	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: B3PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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