CCCBDB calculation results Page

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-270.197582
Energy at 298.15K	-270.208222
Nuclear repulsion energy	235.180725

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3050	9.14
2	A	3143	3021	39.98
3	A	3128	3006	21.74
4	A	3127	3005	14.81
5	A	3119	2998	6.84
6	A	3097	2977	0.72
7	A	3075	2955	19.52
8	A	3061	2942	8.54
9	A	3055	2936	0.61
10	A	3052	2934	21.07
11	A	1761	1693	98.64
12	A	1563	1502	10.65
13	A	1559	1499	11.30
14	A	1548	1488	7.26
15	A	1536	1476	11.90
16	A	1523	1464	2.22
17	A	1510	1451	15.74
18	A	1456	1399	5.78
19	A	1423	1368	50.07
20	A	1387	1333	4.34
21	A	1364	1311	5.45
22	A	1328	1276	23.09
23	A	1302	1251	14.27
24	A	1222	1174	72.20
25	A	1146	1102	3.90
26	A	1137	1093	25.23
27	A	1052	1011	6.06
28	A	1038	997	0.55
29	A	984	946	11.67
30	A	912	877	2.06
31	A	885	851	6.86
32	A	802	771	3.36
33	A	767	737	2.46
34	A	603	579	0.38
35	A	521	501	13.67
36	A	399	383	1.22
37	A	324	311	0.29
38	A	250	240	0.02
39	A	191	184	0.17
40	A	139	133	0.64
41	A	91	87	0.89
42	A	58	56	2.56

Unscaled Zero Point Vibrational Energy (zpe) 31403.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 30185.1 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 B3PW91/3-21G

A	B	C
0.23513	0.06142	0.05432

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.749	-0.292	0.001
C2	1.391	0.429	-0.002
C3	0.217	-0.557	-0.000
C4	-1.133	0.147	0.000
C5	-2.341	-0.776	-0.000
O6	-1.229	1.377	0.001
H7	3.574	0.430	-0.000
H8	2.853	-0.926	0.891
H9	2.854	-0.931	-0.886
H10	1.306	1.082	0.875
H11	1.308	1.078	-0.882
H12	0.265	-1.217	-0.880
H13	0.266	-1.215	0.881
H14	-3.257	-0.181	-0.003
H15	-2.319	-1.426	-0.884
H16	-2.322	-1.422	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5371	2.5453	3.9063	5.1126	4.3143	1.0963	1.0975	1.0975	2.1756	2.1754	2.7931	2.7913	6.0072	5.2679	5.2699
C2	1.5371		1.5327	2.5397	3.9217	2.7871	2.1822	2.1835	2.1835	1.0966	1.0966	2.1794	2.1791	4.6885	4.2408	4.2429
C3	2.5453	1.5327		1.5224	2.5675	2.4150	3.4983	2.8062	2.8061	2.1534	2.1535	1.1013	1.1014	3.4949	2.8230	2.8254
C4	3.9063	2.5397	1.5224		1.5202	1.2339	4.7147	4.2222	4.2234	2.7547	2.7569	2.1423	2.1419	2.1499	2.1595	2.1591
C5	5.1126	3.9217	2.5675	1.5202		2.4227	6.0360	5.2714	5.2718	4.1855	4.1864	2.7856	2.7866	1.0925	1.0977	1.0977
O6	4.3143	2.7871	2.4150	1.2339	2.4227		4.8954	4.7706	4.7732	2.6984	2.7031	3.1209	3.1193	2.5575	3.1348	3.1325
H7	1.0963	2.1822	3.4983	4.7147	6.0360	4.8954		1.7758	1.7758	2.5161	2.5158	3.7992	3.7979	6.8582	6.2408	6.2427
H8	1.0975	2.1835	2.8062	4.2222	5.2714	4.7706	1.7758		1.7765	2.5344	3.0892	3.1491	2.6027	6.2197	5.4904	5.1980
H9	1.0975	2.1835	2.8061	4.2234	5.2718	4.7732	1.7758	1.7765		3.0894	2.5344	2.6046	3.1464	6.2199	5.1963	5.4927
H10	2.1756	1.0966	2.1534	2.7547	4.1855	2.6984	2.5161	2.5344	3.0894		1.7567	3.0743	2.5217	4.8160	4.7463	4.4083
H11	2.1754	1.0966	2.1535	2.7569	4.1864	2.7031	2.5158	3.0892	2.5344	1.7567		2.5208	3.0743	4.8166	4.4071	4.7488
H12	2.7931	2.1794	1.1013	2.1423	2.7856	3.1209	3.7992	3.1491	2.6046	3.0743	2.5208		1.7615	3.7750	2.5923	3.1395
H13	2.7913	2.1791	1.1014	2.1419	2.7866	3.1193	3.7979	2.6027	3.1464	2.5217	3.0743	1.7615		3.7768	3.1373	2.5959
H14	6.0072	4.6885	3.4949	2.1499	1.0925	2.5575	6.8582	6.2197	6.2199	4.8160	4.8166	3.7750	3.7768		1.7908	1.7907
H15	5.2679	4.2408	2.8230	2.1595	1.0977	3.1348	6.2408	5.4904	5.1963	4.7463	4.4071	2.5923	3.1373	1.7908		1.7712
H16	5.2699	4.2429	2.8254	2.1591	1.0977	3.1325	6.2427	5.1980	5.4927	4.4083	4.7488	3.1395	2.5959	1.7907	1.7712

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	112.019	C1	C2	H10	110.270
C1	C2	H11	110.255	C2	C1	H7	110.807
C2	C1	H8	110.839	C2	C1	H9	110.843
C2	C3	C4	112.465	C2	C3	H12	110.590
C2	C3	H13	110.566	C3	C2	H10	108.836
C3	C2	H11	108.843	C3	C4	C5	115.103
C3	C4	O6	122.025	C4	C3	H12	108.412
C4	C3	H13	108.373	C4	C5	H14	109.662
C4	C5	H15	110.113	C4	C5	H16	110.080
C5	C4	O6	122.873	H7	C1	H8	108.087
H7	C1	H9	108.086	H8	C1	H9	108.064
H10	C2	H11	106.446	H12	C3	H13	106.202
H14	C5	H15	109.704	H14	C5	H16	109.687
H15	C5	H16	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.612
2	H	0.210
3	H	0.215
4	H	0.215
5	C	-0.430
6	H	0.215
7	H	0.234
8	C	-0.503
9	H	0.245
10	C	-0.702
11	H	0.246
12	H	0.239
13	C	0.426
14	O	-0.446
15	H	0.216
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
	1.507	2.285	0.512	2.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.909	-4.616	-1.051
y	-4.616	-40.114	-0.510
z	-1.051	-0.510	-37.325

Traceless
	x	y	z
x	-1.189	-4.616	-1.051
y	-4.616	-1.497	-0.510
z	-1.051	-0.510	2.687

Polar
3z²-r²	5.374
x²-y²	0.205
xy	-4.616
xz	-1.051
yz	-0.510

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>	227.786
(<r²>)^1/2	15.093

	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: B3PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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