CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-271.740109
Energy at 298.15K	-271.750648
Nuclear repulsion energy	236.146782

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3039	14.22
2	A	3113	2996	61.52
3	A	3109	2993	51.88
4	A	3107	2991	9.30
5	A	3101	2985	5.25
6	A	3067	2952	6.86
7	A	3043	2930	4.29
8	A	3037	2923	52.03
9	A	3035	2922	12.99
10	A	3020	2907	6.56
11	A	1813	1745	193.38
12	A	1519	1462	8.18
13	A	1512	1456	10.34
14	A	1504	1448	1.93
15	A	1491	1436	16.61
16	A	1478	1423	15.80
17	A	1473	1418	3.01
18	A	1420	1367	5.70
19	A	1393	1341	54.37
20	A	1385	1333	4.83
21	A	1339	1289	3.72
22	A	1302	1254	15.07
23	A	1276	1229	23.16
24	A	1229	1183	42.04
25	A	1136	1094	3.28
26	A	1123	1081	8.15
27	A	1062	1022	0.60
28	A	1004	967	3.27
29	A	970	933	6.12
30	A	923	888	1.39
31	A	858	826	2.56
32	A	788	758	3.09
33	A	746	718	2.87
34	A	574	553	4.71
35	A	526	507	12.73
36	A	411	396	1.62
37	A	320	308	0.34
38	A	252	243	0.00
39	A	182	175	1.05
40	A	132	127	0.22
41	A	85	82	0.77
42	A	52	50	2.13

Unscaled Zero Point Vibrational Energy (zpe) 31031.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 29873.9 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 B3PW91/6-311G*

A	B	C
0.24552	0.06141	0.05317

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.748	-0.290	-0.006
C2	-1.404	0.426	0.053
C3	-0.225	-0.531	-0.044
C4	1.134	0.147	-0.017
C5	2.338	-0.770	0.027
O6	1.252	1.350	-0.024
H7	-3.578	0.418	0.067
H8	-2.870	-0.842	-0.944
H9	-2.859	-1.009	0.813
H10	-1.332	1.163	-0.752
H11	-1.323	1.001	0.981
H12	-0.255	-1.279	0.761
H13	-0.280	-1.121	-0.970
H14	3.250	-0.195	-0.133
H15	2.396	-1.258	1.006
H16	2.265	-1.566	-0.720

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5242	2.5353	3.9067	5.1090	4.3234	1.0936	1.0953	1.0952	2.1627	2.1613	2.7895	2.7771	6.0002	5.3315	5.2224
C2	1.5242		1.5218	2.5544	3.9288	2.8132	2.1744	2.1796	2.1805	1.0943	1.0951	2.1744	2.1689	4.6988	4.2645	4.2462
C3	2.5353	1.5218		1.5183	2.5749	2.3909	3.4872	2.8117	2.8115	2.1440	2.1459	1.0992	1.1001	3.4918	2.9155	2.7800
C4	3.9067	2.5544	1.5183		1.5139	1.2087	4.7210	4.2273	4.2392	2.7665	2.7868	2.1368	2.1252	2.1463	2.1477	2.1697
C5	5.1090	3.9288	2.5749	1.5139		2.3821	6.0348	5.2985	5.2619	4.2203	4.1778	2.7425	2.8238	1.0898	1.0958	1.0942
O6	4.3234	2.8132	2.3909	1.2087	2.3821		4.9204	4.7584	4.8131	2.6909	2.7867	3.1296	3.0576	2.5273	3.0279	3.1644
H7	1.0936	2.1744	3.4872	4.7210	6.0348	4.9204		1.7637	1.7638	2.5050	2.5022	3.7956	3.7846	6.8586	6.2759	6.2213
H8	1.0953	2.1796	2.8117	4.2273	5.2985	4.7584	1.7637		1.7650	2.5348	3.0815	3.1523	2.6051	6.2074	5.6312	5.1910
H9	1.0952	2.1805	2.8115	4.2392	5.2619	4.8131	1.7638	1.7650		3.0828	2.5351	2.6187	3.1377	6.2353	5.2648	5.3777
H10	2.1627	1.0943	2.1440	2.7665	4.2203	2.6909	2.5050	2.5348	3.0828		1.7415	3.0680	2.5241	4.8184	4.7803	4.5154
H11	2.1613	1.0951	2.1459	2.7868	4.1778	2.7867	2.5022	3.0815	2.5351	1.7415		2.5273	3.0662	4.8566	4.3518	4.7290
H12	2.7895	2.1744	1.0992	2.1368	2.7425	3.1296	3.7956	3.1523	2.6187	3.0680	2.5273		1.7389	3.7759	2.6625	2.9371
H13	2.7771	2.1689	1.1001	2.1252	2.8238	3.0576	3.7846	2.6051	3.1377	2.5241	3.0662	1.7389		3.7446	3.3302	2.5962
H14	6.0002	4.6988	3.4918	2.1463	1.0898	2.5273	6.8586	6.2074	6.2353	4.8184	4.8566	3.7759	3.7446		1.7768	1.7877
H15	5.3315	4.2645	2.9155	2.1477	1.0958	3.0279	6.2759	5.6312	5.2648	4.7803	4.3518	2.6625	3.3302	1.7768		1.7584
H16	5.2224	4.2462	2.7800	2.1697	1.0942	3.1644	6.2213	5.1910	5.3777	4.5154	4.7290	2.9371	2.5962	1.7877	1.7584

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	112.683	C1	C2	H10	110.290
C1	C2	H11	110.133	C2	C1	H7	111.262
C2	C1	H8	111.585	C2	C1	H9	111.657
C2	C3	C4	114.326	C2	C3	H12	111.089
C2	C3	H13	110.599	C3	C2	H10	108.985
C3	C2	H11	109.085	C3	C4	C5	116.241
C3	C4	O6	122.092	C4	C3	H12	108.376
C4	C3	H13	107.431	C4	C5	H14	109.970
C4	C5	H15	109.733	C4	C5	H16	111.581
C5	C4	O6	121.666	H7	C1	H8	107.365
H7	C1	H9	107.374	H8	C1	H9	107.362
H10	C2	H11	105.396	H12	C3	H13	104.490
H14	C5	H15	108.767	H14	C5	H16	109.877
H15	C5	H16	106.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.648
2	H	0.219
3	H	0.226
4	H	0.226
5	C	-0.456
6	H	0.224
7	H	0.229
8	C	-0.528
9	H	0.244
10	C	-0.747
11	H	0.253
12	H	0.235
13	C	0.344
14	O	-0.302
15	H	0.230
16	H	0.249

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

	x	y	z	Total
	1.938	2.163	0.617	2.969
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.303	-4.622	-1.359
y	-4.622	-39.959	-0.616
z	-1.359	-0.616	-37.413

Traceless
	x	y	z
x	-3.617	-4.622	-1.359
y	-4.622	-0.101	-0.616
z	-1.359	-0.616	3.718

Polar
3z²-r²	7.436
x²-y²	-2.344
xy	-4.622
xz	-1.359
yz	-0.616

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>	0.000
(<r²>)^1/2	0.000

	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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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