CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-232.440651
Energy at 298.15K	-232.448906
Nuclear repulsion energy	176.209245

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3056	8.87
2	A	3163	3031	19.62
3	A	3155	3024	20.71
4	A	3134	3004	8.75
5	A	3081	2953	8.23
6	A	3073	2945	22.49
7	A	3059	2932	8.28
8	A	3045	2918	17.25
9	A	1811	1736	166.77
10	A	1477	1416	10.47
11	A	1469	1408	8.58
12	A	1456	1395	9.27
13	A	1444	1383	22.98
14	A	1432	1372	1.49
15	A	1400	1342	13.03
16	A	1386	1328	58.20
17	A	1357	1300	9.85
18	A	1273	1220	0.01
19	A	1194	1144	56.40
20	A	1119	1072	0.44
21	A	1112	1066	0.94
22	A	1014	972	4.58
23	A	949	909	4.86
24	A	935	896	5.97
25	A	780	747	3.33
26	A	743	712	2.58
27	A	593	568	8.89
28	A	476	456	0.26
29	A	402	385	4.00
30	A	245	235	5.69
31	A	196	188	0.17
32	A	109	105	0.19
33	A	57	55	0.13

Unscaled Zero Point Vibrational Energy (zpe) 24662.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 23634.4 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.31913	0.12021	0.09186

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.878	-0.504	0.030
C2	0.526	0.166	-0.018
C3	-0.681	-0.747	-0.052
C4	-2.011	-0.022	0.043
O5	0.417	1.375	-0.020
H6	2.668	0.232	-0.138
H7	2.018	-0.964	1.019
H8	1.945	-1.312	-0.710
H9	-2.844	-0.734	-0.007
H10	-2.088	0.535	0.984
H11	-2.122	0.701	-0.773
H12	-0.614	-1.331	-0.985
H13	-0.566	-1.488	0.754

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5099	2.5722	3.9193	2.3811	1.0931	1.0994	1.0978	4.7273	4.2095	4.2538	2.8145	2.7325
C2	1.5099		1.5143	2.5453	1.2134	2.1461	2.1396	2.1634	3.4879	2.8237	2.8048	2.1155	2.1276
C3	2.5722	1.5143		1.5178	2.3891	3.4904	2.9123	2.7664	2.1627	2.1668	2.1656	1.1020	1.1012
C4	3.9193	2.5453	1.5178		2.8017	4.6896	4.2517	4.2296	1.0965	1.0960	1.0955	2.1731	2.1782
O5	2.3811	1.2134	2.3891	2.8017		2.5273	3.0186	3.1678	3.8827	2.8259	2.7320	3.0517	3.1244
H6	1.0931	2.1461	3.4904	4.6896	2.5273		1.7865	1.7987	5.5970	4.8958	4.8540	3.7323	3.7704
H7	1.0994	2.1396	2.9123	4.2517	3.0186	1.7865		1.7655	4.9740	4.3711	4.8082	3.3280	2.6504
H8	1.0978	2.1634	2.7664	4.2296	3.1678	1.7987	1.7655		4.8748	4.7488	4.5386	2.5741	2.9126
H9	4.7273	3.4879	2.1627	1.0965	3.8827	5.5970	4.9740	4.8748		1.7784	1.7796	2.5066	2.5166
H10	4.2095	2.8237	2.1668	1.0960	2.8259	4.8958	4.3711	4.7488	1.7784		1.7650	3.0868	2.5421
H11	4.2538	2.8048	2.1656	1.0955	2.7320	4.8540	4.8082	4.5386	1.7796	1.7650		2.5390	3.0891
H12	2.8145	2.1155	1.1020	2.1731	3.0517	3.7323	3.3280	2.5741	2.5066	3.0868	2.5390		1.7458
H13	2.7325	2.1276	1.1012	2.1782	3.1244	3.7704	2.6504	2.9126	2.5166	2.5421	3.0891	1.7458

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	116.539	C1	C2	O5	121.556
C2	C1	H6	110.035	C2	C1	H7	109.155
C2	C1	H8	111.136	C2	C3	C4	114.159
C2	C3	H12	106.859	C2	C3	H13	107.827
C3	C2	O5	121.904	C3	C4	H9	110.602
C3	C4	H10	110.959	C3	C4	H11	110.892
C4	C3	H12	111.092	C4	C3	H13	111.550
H6	C1	H7	109.140	H6	C1	H8	110.365
H7	C1	H8	106.935	H9	C4	H10	108.414
H9	C4	H11	108.565	H10	C4	H11	107.298
H12	C3	H13	104.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.381
2	C	0.170
3	C	0.332
4	C	0.462
5	O	-0.611
6	H	-0.143
7	H	0.013
8	H	-0.033
9	H	-0.117
10	H	-0.105
11	H	-0.092
12	H	-0.110
13	H	-0.147

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

	x	y	z	Total
	0.179	-2.952	0.025	2.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.010	-1.194	0.118
y	-1.194	-35.511	0.031
z	0.118	0.031	-30.614

Traceless
	x	y	z
x	3.053	-1.194	0.118
y	-1.194	-5.199	0.031
z	0.118	0.031	2.146

Polar
3z²-r²	4.292
x²-y²	5.501
xy	-1.194
xz	0.118
yz	0.031

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

	x	y	z
x	9.165	-0.203	0.039
y	-0.203	8.318	0.005
z	0.039	0.005	6.497

<r²> (average value of r²) Å²

<r²>	136.777
(<r²>)^1/2	11.695

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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