CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-232.404891
Energy at 298.15K	-232.413164
Nuclear repulsion energy	174.871131

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3050	11.02
2	A	3144	3024	26.57
3	A	3137	3017	25.55
4	A	3109	2991	12.77
5	A	3062	2945	23.11
6	A	3049	2933	11.23
7	A	3046	2930	8.46
8	A	3020	2906	17.74
9	A	1726	1660	95.82
10	A	1544	1485	9.82
11	A	1538	1480	7.56
12	A	1523	1465	14.46
13	A	1511	1454	27.99
14	A	1502	1445	2.93
15	A	1466	1410	8.98
16	A	1435	1381	33.51
17	A	1396	1342	23.60
18	A	1310	1260	0.03
19	A	1224	1177	78.58
20	A	1163	1119	0.36
21	A	1130	1087	3.98
22	A	1029	990	3.01
23	A	993	955	5.61
24	A	975	938	8.81
25	A	790	760	4.38
26	A	774	744	2.06
27	A	594	571	8.48
28	A	483	465	0.01
29	A	410	394	4.23
30	A	254	244	5.84
31	A	192	185	0.17
32	A	108	104	0.01
33	A	41	39	0.18

Unscaled Zero Point Vibrational Energy (zpe) 24922.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 23975.4 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 B3LYP/6-31G

A	B	C
0.31298	0.11885	0.09046

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.894	-0.503	0.000
C2	0.529	0.157	0.000
C3	-0.683	-0.763	-0.000
C4	-2.023	-0.021	0.000
O5	0.411	1.394	-0.000
H6	2.674	0.260	0.000
H7	2.013	-1.145	0.883
H8	2.014	-1.145	-0.882
H9	-2.858	-0.729	-0.000
H10	-2.113	0.622	0.881
H11	-2.113	0.623	-0.880
H12	-0.604	-1.427	-0.875
H13	-0.604	-1.428	0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5160	2.5901	3.9460	2.4081	1.0915	1.0974	1.0974	4.7568	4.2538	4.2538	2.8031	2.8028
C2	1.5160		1.5222	2.5582	1.2420	2.1474	2.1625	2.1626	3.5011	2.8236	2.8233	2.1354	2.1356
C3	2.5901	1.5222		1.5311	2.4180	3.5098	2.8629	2.8629	2.1746	2.1767	2.1766	1.1012	1.1012
C4	3.9460	2.5582	1.5311		2.8144	4.7053	4.2813	4.2816	1.0951	1.0943	1.0943	2.1809	2.1810
O5	2.4081	1.2420	2.4180	2.8144		2.5319	3.1292	3.1292	3.8971	2.7817	2.7810	3.1226	3.1232
H6	1.0915	2.1474	3.5098	4.7053	2.5319		1.7855	1.7856	5.6196	4.8808	4.8807	3.7891	3.7890
H7	1.0974	2.1625	2.8629	4.2813	3.1292	1.7855		1.7647	4.9676	4.4883	4.8223	3.1650	2.6322
H8	1.0974	2.1626	2.8629	4.2816	3.1292	1.7856	1.7647		4.9677	4.8225	4.4888	2.6325	3.1642
H9	4.7568	3.5011	2.1746	1.0951	3.8971	5.6196	4.9676	4.9677		1.7771	1.7770	2.5162	2.5165
H10	4.2538	2.8236	2.1767	1.0943	2.7817	4.8808	4.4883	4.8225	1.7771		1.7612	3.0918	2.5456
H11	4.2538	2.8233	2.1766	1.0943	2.7810	4.8807	4.8223	4.4888	1.7770	1.7612		2.5454	3.0918
H12	2.8031	2.1354	1.1012	2.1809	3.1226	3.7891	3.1650	2.6325	2.5162	3.0918	2.5454		1.7486
H13	2.8028	2.1356	1.1012	2.1810	3.1232	3.7890	2.6322	3.1642	2.5165	2.5456	3.0918	1.7486

picture of 2-Butanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.969	C1	C2	O5	121.330
C2	C1	H6	109.807	C2	C1	H7	110.657
C2	C1	H8	110.662	C2	C3	C4	113.821
C2	C3	H12	107.896	C2	C3	H13	107.908
C3	C2	O5	121.702	C3	C4	H9	110.702
C3	C4	H10	110.911	C3	C4	H11	110.904
C4	C3	H12	110.831	C4	C3	H13	110.842
H6	C1	H7	109.312	H6	C1	H8	109.320
H7	C1	H8	107.028	H9	C4	H10	108.525
H9	C4	H11	108.513	H10	C4	H11	107.168
H12	C3	H13	105.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.475
2	C	0.369
3	C	-0.325
4	C	-0.391
5	O	-0.412
6	H	0.173
7	H	0.160
8	H	0.160
9	H	0.127
10	H	0.153
11	H	0.153
12	H	0.154
13	H	0.154

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

	x	y	z	Total
	0.247	-3.015	-0.000	3.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.704	-1.315	0.001
y	-1.315	-35.461	0.001
z	0.001	0.001	-30.520

Traceless
	x	y	z
x	3.286	-1.315	0.001
y	-1.315	-5.349	0.001
z	0.001	0.001	2.063

Polar
3z²-r²	4.126
x²-y²	5.757
xy	-1.315
xz	0.001
yz	0.001

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

	x	y	z
x	7.103	-0.149	0.001
y	-0.149	7.040	-0.000
z	0.001	-0.000	5.215

<r²> (average value of r²) Å²

<r²>	138.305
(<r²>)^1/2	11.760

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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)