CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-232.470556
Energy at 298.15K	-232.478741
Nuclear repulsion energy	175.510382

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3032	11.08
2	A	3141	3009	24.37
3	A	3133	3002	24.28
4	A	3106	2975	12.86
5	A	3066	2937	22.52
6	A	3051	2922	11.63
7	A	3049	2921	8.14
8	A	3024	2897	16.83
9	A	1817	1740	128.94
10	A	1529	1465	7.80
11	A	1525	1461	5.79
12	A	1506	1443	9.87
13	A	1497	1434	17.57
14	A	1484	1422	2.51
15	A	1443	1382	4.62
16	A	1413	1354	37.03
17	A	1390	1332	13.15
18	A	1297	1242	0.05
19	A	1200	1149	77.39
20	A	1145	1097	0.40
21	A	1118	1071	1.92
22	A	1007	965	2.44
23	A	963	923	4.08
24	A	949	910	10.93
25	A	765	733	2.49
26	A	765	733	3.21
27	A	589	564	8.72
28	A	474	454	0.03
29	A	401	384	4.07
30	A	249	239	5.04
31	A	205	196	0.18
32	A	106	102	0.00
33	A	30	29	0.13

Unscaled Zero Point Vibrational Energy (zpe) 24800.7 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 23759.1 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 B3LYPultrafine/6-31G*

A	B	C
0.31755	0.11901	0.09092

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.894	-0.499	0.000
C2	-0.527	0.168	-0.000
C3	0.684	-0.760	-0.000
C4	2.020	-0.020	0.000
O5	-0.409	1.378	-0.000
H6	-2.677	0.262	0.000
H7	-2.009	-1.143	-0.881
H8	-2.009	-1.143	0.881
H9	2.855	-0.729	-0.000
H10	2.111	0.623	-0.880
H11	2.111	0.622	0.882
H12	0.599	-1.426	0.872
H13	0.600	-1.425	-0.873

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5209	2.5914	3.9436	2.3940	1.0918	1.0973	1.0973	4.7548	4.2514	4.2513	2.7993	2.7997
C2	1.5209		1.5256	2.5545	1.2165	2.1518	2.1655	2.1657	3.4992	2.8181	2.8185	2.1373	2.1372
C3	2.5914	1.5256		1.5271	2.4013	3.5130	2.8594	2.8596	2.1712	2.1729	2.1729	1.1004	1.1004
C4	3.9436	2.5545	1.5271		2.8031	4.7058	4.2747	4.2746	1.0950	1.0940	1.0940	2.1800	2.1800
O5	2.3940	1.2165	2.4013	2.8031		2.5281	3.1135	3.1136	3.8852	2.7739	2.7749	3.1047	3.1042
H6	1.0918	2.1518	3.5130	4.7058	2.5281		1.7877	1.7878	5.6202	4.8816	4.8818	3.7872	3.7873
H7	1.0973	2.1655	2.8594	4.2747	3.1135	1.7877		1.7623	4.9606	4.4826	4.8161	3.1554	2.6241
H8	1.0973	2.1657	2.8596	4.2746	3.1136	1.7878	1.7623		4.9607	4.8161	4.4819	2.6239	3.1564
H9	4.7548	3.4992	2.1712	1.0950	3.8852	5.6202	4.9606	4.9607		1.7763	1.7762	2.5166	2.5164
H10	4.2514	2.8181	2.1729	1.0940	2.7739	4.8816	4.4826	4.8161	1.7763		1.7615	3.0901	2.5449
H11	4.2513	2.8185	2.1729	1.0940	2.7749	4.8818	4.8161	4.4819	1.7762	1.7615		2.5447	3.0902
H12	2.7993	2.1373	1.1004	2.1800	3.1047	3.7872	3.1554	2.6239	2.5166	3.0901	2.5447		1.7446
H13	2.7997	2.1372	1.1004	2.1800	3.1042	3.7873	2.6241	3.1564	2.5164	2.5449	3.0902	1.7446

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	116.558	C1	C2	O5	121.592
C2	C1	H6	109.804	C2	C1	H7	110.566
C2	C1	H8	110.578	C2	C3	C4	113.607
C2	C3	H12	107.859	C2	C3	H13	107.852
C3	C2	O5	121.850	C3	C4	H9	110.719
C3	C4	H10	110.911	C3	C4	H11	110.911
C4	C3	H12	111.098	C4	C3	H13	111.099
H6	C1	H7	109.493	H6	C1	H8	109.509
H7	C1	H8	106.839	H9	C4	H10	108.479
H9	C4	H11	108.470	H10	C4	H11	107.233
H12	C3	H13	104.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.528
2	C	0.455
3	C	-0.347
4	C	-0.433
5	O	-0.434
6	H	0.180
7	H	0.166
8	H	0.166
9	H	0.139
10	H	0.161
11	H	0.161
12	H	0.157
13	H	0.157

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

	x	y	z	Total
	-0.227	-2.681	-0.000	2.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.875	1.109	-0.000
y	1.109	-34.650	0.000
z	-0.000	0.000	-30.273

Traceless
	x	y	z
x	2.586	1.109	-0.000
y	1.109	-4.576	0.000
z	-0.000	0.000	1.990

Polar
3z²-r²	3.980
x²-y²	4.774
xy	1.109
xz	-0.000
yz	0.000

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

	x	y	z
x	7.369	0.134	0.000
y	0.134	6.961	0.000
z	0.000	0.000	5.322

<r²> (average value of r²) Å²

<r²>	137.593
(<r²>)^1/2	11.730

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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