CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/3-21G

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

Geometric Data calculated at BLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-270.159114
Energy at 298.15K	-270.169465
Nuclear repulsion energy	232.520605

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3062	13.40
2	A	3037	3020	60.51
3	A	3030	3013	40.25
4	A	3022	3006	8.23
5	A	3008	2991	1.46
6	A	2991	2975	15.14
7	A	2973	2957	5.58
8	A	2969	2953	5.95
9	A	2966	2950	25.84
10	A	2947	2931	11.26
11	A	1663	1654	59.20
12	A	1536	1527	4.97
13	A	1533	1524	6.42
14	A	1512	1504	3.54
15	A	1511	1503	12.79
16	A	1487	1479	18.43
17	A	1470	1462	10.28
18	A	1425	1417	0.72
19	A	1388	1380	29.20
20	A	1358	1350	9.78
21	A	1328	1321	0.12
22	A	1302	1294	24.50
23	A	1256	1249	0.02
24	A	1145	1138	87.71
25	A	1138	1132	1.81
26	A	1109	1103	2.61
27	A	1001	996	0.32
28	A	994	988	1.40
29	A	944	939	7.71
30	A	862	858	20.13
31	A	845	841	1.21
32	A	781	776	1.15
33	A	720	716	5.08
34	A	558	555	6.69
35	A	480	477	0.55
36	A	389	386	1.09
37	A	333	331	3.29
38	A	239	238	0.09
39	A	176	175	4.74
40	A	124	123	0.28
41	A	89	88	0.08
42	A	28	28	0.64

Unscaled Zero Point Vibrational Energy (zpe) 30372.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 30205.4 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 BLYP/3-21G

A	B	C
0.26669	0.05866	0.04990

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.784	-0.293	-0.000
C2	-1.408	0.428	0.001
C3	-0.220	-0.567	-0.001
C4	1.147	0.150	-0.000
C5	2.374	-0.781	0.000
O6	1.240	1.392	-0.000
H7	-3.608	0.441	0.001
H8	-2.893	-0.931	-0.894
H9	-2.893	-0.933	0.893
H10	-1.322	1.084	-0.882
H11	-1.322	1.082	0.885
H12	-0.266	-1.232	0.885
H13	-0.267	-1.230	-0.887
H14	3.292	-0.177	-0.000
H15	2.355	-1.433	0.892
H16	2.355	-1.435	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5534	2.5788	3.9555	5.1808	4.3628	1.1029	1.1039	1.1039	2.1934	2.1934	2.8292	2.8290	6.0769	5.3393	5.3390
C2	1.5534		1.5499	2.5698	3.9704	2.8183	2.1999	2.2027	2.2027	1.1030	1.1030	2.2001	2.2000	4.7387	4.2919	4.2922
C3	2.5788	1.5499		1.5431	2.6024	2.4437	3.5347	2.8416	2.8418	2.1717	2.1718	1.1079	1.1079	3.5333	2.8596	2.8588
C4	3.9555	2.5698	1.5431		1.5400	1.2464	4.7635	4.2758	4.2761	2.7827	2.7830	2.1648	2.1647	2.1699	2.1817	2.1819
C5	5.1808	3.9704	2.6024	1.5400		2.4512	6.1051	5.3439	5.3437	4.2323	4.2317	2.8203	2.8213	1.0987	1.1044	1.1044
O6	4.3628	2.8183	2.4437	1.2464	2.4512		4.9407	4.8247	4.8254	2.7270	2.7282	3.1525	3.1515	2.5832	3.1655	3.1663
H7	1.1029	2.1999	3.5347	4.7635	6.1051	4.9407		1.7869	1.7869	2.5338	2.5339	3.8399	3.8397	6.9273	6.3138	6.3138
H8	1.1039	2.2027	2.8416	4.2758	5.3439	4.8247	1.7869		1.7871	2.5548	3.1120	3.1864	2.6432	6.2940	5.5662	5.2717
H9	1.1039	2.2027	2.8418	4.2761	5.3437	4.8254	1.7869	1.7871		3.1120	2.5546	2.6435	3.1866	6.2941	5.2718	5.5648
H10	2.1934	1.1030	2.1717	2.7827	4.2323	2.7270	2.5338	2.5548	3.1120		1.7672	3.0979	2.5427	4.8633	4.7958	4.4564
H11	2.1934	1.1030	2.1718	2.7830	4.2317	2.7282	2.5339	3.1120	2.5546	1.7672		2.5429	3.0979	4.8634	4.4545	4.7956
H12	2.8292	2.2001	1.1079	2.1648	2.8203	3.1525	3.8399	3.1864	2.6435	3.0979	2.5429		1.7719	3.8149	2.6292	3.1716
H13	2.8290	2.2000	1.1079	2.1647	2.8213	3.1515	3.8397	2.6432	3.1866	2.5427	3.0979	1.7719		3.8151	3.1749	2.6294
H14	6.0769	4.7387	3.5333	2.1699	1.0987	2.5832	6.9273	6.2940	6.2941	4.8633	4.8634	3.8149	3.8151		1.8025	1.8026
H15	5.3393	4.2919	2.8596	2.1817	1.1044	3.1655	6.3138	5.5662	5.2718	4.7958	4.4545	2.6292	3.1749	1.8025		1.7814
H16	5.3390	4.2922	2.8588	2.1819	1.1044	3.1663	6.3138	5.2717	5.5648	4.4564	4.7956	3.1716	2.6294	1.8026	1.7814

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	112.398	C1	C2	H10	110.168
C1	C2	H11	110.166	C2	C1	H7	110.685
C2	C1	H8	110.843	C2	C1	H9	110.844
C2	C3	C4	112.375	C2	C3	H12	110.648
C2	C3	H13	110.637	C3	C2	H10	108.725
C3	C2	H11	108.727	C3	C4	C5	115.156
C3	C4	O6	121.978	C4	C3	H12	108.382
C4	C3	H13	108.368	C4	C5	H14	109.500
C4	C5	H15	110.096	C4	C5	H16	110.107
C5	C4	O6	122.866	H7	C1	H8	108.139
H7	C1	H9	108.140	H8	C1	H9	108.082
H10	C2	H11	106.464	H12	C3	H13	106.200
H14	C5	H15	109.797	H14	C5	H16	109.807
H15	C5	H16	107.510

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.523
2	H	0.171
3	H	0.171
4	H	0.177
5	C	-0.335
6	H	0.188
7	H	0.188
8	C	-0.425
9	H	0.193
10	C	-0.593
11	H	0.206
12	H	0.199
13	C	0.395
14	O	-0.405
15	H	0.193
16	H	0.199

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

	x	y	z	Total
	-0.206	-2.380	0.000	2.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.613	-3.488	0.000
y	-3.488	-41.114	0.000
z	0.000	0.000	-37.251

Traceless
	x	y	z
x	1.570	-3.488	0.000
y	-3.488	-3.682	0.000
z	0.000	0.000	2.113

Polar
3z²-r²	4.225
x²-y²	3.501
xy	-3.488
xz	0.000
yz	0.000

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>	232.763
(<r²>)^1/2	15.257

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

using model chemistry: BLYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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