CCCBDB calculation results Page

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

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 B3PW91/6-31+G**

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-271.704940
Energy at 298.15K	-271.715333
Nuclear repulsion energy	235.520024

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3050	8.51
2	A	3126	3001	35.85
3	A	3124	3000	42.33
4	A	3123	2999	21.11
5	A	3100	2976	1.17
6	A	3068	2946	17.69
7	A	3056	2934	9.42
8	A	3052	2930	4.99
9	A	3040	2919	33.47
10	A	3022	2901	15.20
11	A	1807	1735	169.88
12	A	1506	1446	7.55
13	A	1501	1441	8.65
14	A	1490	1431	2.74
15	A	1477	1418	13.73
16	A	1465	1406	21.47
17	A	1449	1391	4.88
18	A	1416	1359	6.26
19	A	1404	1348	50.36
20	A	1384	1329	28.86
21	A	1324	1271	6.54
22	A	1319	1266	11.03
23	A	1249	1199	0.01
24	A	1184	1137	61.37
25	A	1136	1091	0.96
26	A	1132	1087	0.11
27	A	1064	1021	0.13
28	A	976	937	1.04
29	A	963	924	3.22
30	A	916	879	9.67
31	A	835	801	1.50
32	A	826	793	1.07
33	A	723	694	3.78
34	A	595	572	10.49
35	A	477	458	0.18
36	A	394	379	1.26
37	A	339	325	2.43
38	A	243	233	0.04
39	A	172	165	5.18
40	A	95	91	0.43
41	A	86	82	0.57
42	A	43	41	0.54

Unscaled Zero Point Vibrational Energy (zpe) 30937.3 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 29702.9 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 B3PW91/6-31+G**

A	B	C
0.27821	0.05957	0.05094

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.753	-0.292	-0.003
C2	-1.409	0.430	0.048
C3	-0.226	-0.528	-0.044
C4	1.136	0.143	-0.016
C5	2.340	-0.775	0.027
O6	1.260	1.354	-0.022
H7	-3.585	0.416	0.066
H8	-2.872	-0.851	-0.939
H9	-2.858	-1.006	0.822
H10	-1.339	1.161	-0.765
H11	-1.328	1.010	0.975
H12	-0.256	-1.272	0.766
H13	-0.278	-1.120	-0.970
H14	3.254	-0.196	-0.114
H15	2.382	-1.283	0.998
H16	2.269	-1.555	-0.739

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5271	2.5380	3.9131	5.1158	4.3378	1.0948	1.0965	1.0965	2.1657	2.1646	2.7901	2.7831	6.0091	5.3244	5.2307
C2	1.5271		1.5243	2.5614	3.9373	2.8250	2.1763	2.1815	2.1823	1.0955	1.0961	2.1770	2.1724	4.7075	4.2663	4.2530
C3	2.5380	1.5243		1.5184	2.5790	2.3978	3.4903	2.8121	2.8116	2.1470	2.1483	1.1004	1.1012	3.4971	2.9080	2.7870
C4	3.9131	2.5614	1.5184		1.5143	1.2172	4.7292	4.2315	4.2395	2.7792	2.7933	2.1333	2.1227	2.1477	2.1473	2.1659
C5	5.1158	3.9373	2.5790	1.5143		2.3868	6.0433	5.3015	5.2636	4.2318	4.1876	2.7451	2.8226	1.0911	1.0967	1.0955
O6	4.3378	2.8250	2.3978	1.2172	2.3868		4.9357	4.7729	4.8210	2.7106	2.7945	3.1329	3.0638	2.5271	3.0407	3.1613
H7	1.0948	2.1763	3.4903	4.7292	6.0433	4.9357		1.7673	1.7674	2.5072	2.5047	3.7971	3.7905	6.8687	6.2733	6.2293
H8	1.0965	2.1815	2.8121	4.2315	5.3015	4.7729	1.7673		1.7685	2.5353	3.0845	3.1510	2.6083	6.2166	5.6164	5.1935
H9	1.0965	2.1823	2.8116	4.2395	5.2636	4.8210	1.7674	1.7685		3.0856	2.5359	2.6157	3.1436	6.2364	5.2501	5.3878
H10	2.1657	1.0955	2.1470	2.7792	4.2318	2.7106	2.5072	2.5353	3.0856		1.7462	3.0716	2.5244	4.8339	4.7878	4.5167
H11	2.1646	1.0961	2.1483	2.7933	4.1876	2.7945	2.5047	3.0845	2.5359	1.7462		2.5296	3.0699	4.8615	4.3609	4.7388
H12	2.7901	2.1770	1.1004	2.1333	2.7451	3.1329	3.7971	3.1510	2.6157	3.0716	2.5296		1.7431	3.7759	2.6485	2.9538
H13	2.7831	2.1724	1.1012	2.1227	2.8226	3.0638	3.7905	2.6083	3.1436	2.5244	3.0699	1.7431		3.7505	3.3127	2.5946
H14	6.0091	4.7075	3.4971	2.1477	1.0911	2.5271	6.8687	6.2166	6.2364	4.8339	4.8615	3.7759	3.7505		1.7823	1.7912
H15	5.3244	4.2663	2.9080	2.1473	1.0967	3.0407	6.2733	5.6164	5.2501	4.7878	4.3609	2.6485	3.3127	1.7823		1.7613
H16	5.2307	4.2530	2.7870	2.1659	1.0955	3.1613	6.2293	5.1935	5.3878	4.5167	4.7388	2.9538	2.5946	1.7912	1.7613

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	112.556	C1	C2	H10	110.247
C1	C2	H11	110.121	C2	C1	H7	111.128
C2	C1	H8	111.449	C2	C1	H9	111.514
C2	C3	C4	114.665	C2	C3	H12	111.058
C2	C3	H13	110.642	C3	C2	H10	108.981
C3	C2	H11	109.042	C3	C4	C5	116.512
C3	C4	O6	122.062	C4	C3	H12	108.041
C4	C3	H13	107.180	C4	C5	H14	109.977
C4	C5	H15	109.614	C4	C5	H16	111.161
C5	C4	O6	121.426	H7	C1	H8	107.516
H7	C1	H9	107.523	H8	C1	H9	107.503
H10	C2	H11	105.649	H12	C3	H13	104.702
H14	C5	H15	109.104	H14	C5	H16	110.002
H15	C5	H16	106.914

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.627
2	C	-0.188
3	C	-0.313
4	C	0.375
5	C	-0.594
6	O	-0.399
7	H	0.167
8	H	0.157
9	H	0.158
10	H	0.174
11	H	0.179
12	H	0.178
13	H	0.173
14	H	0.199
15	H	0.174
16	H	0.186

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

	x	y	z	Total
	0.438	-2.887	0.045	2.920
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.855	4.472	-0.134
y	4.472	-42.138	-0.004
z	-0.134	-0.004	-37.195

Traceless
	x	y	z
x	1.811	4.472	-0.134
y	4.472	-4.613	-0.004
z	-0.134	-0.004	2.802

Polar
3z²-r²	5.603
x²-y²	4.283
xy	4.472
xz	-0.134
yz	-0.004

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

	x	y	z
x	10.617	0.068	-0.046
y	0.068	9.537	0.001
z	-0.046	0.001	7.434

<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: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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