CCCBDB calculation results Page

using model chemistry: HF/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 HF/aug-cc-pVDZ

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

Geometric Data calculated at HF/aug-cc-pVDZ

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-231.028668
Energy at 298.15K	-231.037140
Nuclear repulsion energy	176.712949

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	2998	17.30
2	A	3264	2972	40.50
3	A	3248	2958	34.54
4	A	3236	2947	20.37
5	A	3192	2907	11.56
6	A	3182	2898	23.30
7	A	3175	2891	25.15
8	A	3161	2878	19.35
9	A	1964	1789	226.54
10	A	1596	1453	9.67
11	A	1587	1445	7.03
12	A	1577	1436	8.05
13	A	1566	1426	19.70
14	A	1557	1418	1.47
15	A	1532	1395	16.00
16	A	1513	1378	32.18
17	A	1488	1355	1.82
18	A	1385	1261	0.01
19	A	1285	1170	63.39
20	A	1228	1118	0.48
21	A	1190	1083	2.88
22	A	1064	969	2.08
23	A	1025	933	2.46
24	A	1019	928	7.74
25	A	823	749	0.72
26	A	810	737	2.55
27	A	631	575	16.97
28	A	516	470	1.33
29	A	426	388	4.70
30	A	263	239	6.05
31	A	234	213	0.22
32	A	115	104	0.50
33	A	11	10	0.04

Unscaled Zero Point Vibrational Energy (zpe) 26075.9 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 23744.8 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 HF/aug-cc-pVDZ

A	B	C
0.32486	0.11960	0.09184

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.884	-0.501	0.006
C2	-0.527	0.170	-0.003
C3	0.682	-0.746	-0.009
C4	2.019	-0.016	0.008
O5	-0.422	1.360	-0.004
H6	-2.667	0.251	-0.019
H7	-1.981	-1.164	-0.855
H8	-1.990	-1.114	0.902
H9	2.839	-0.735	0.001
H10	2.121	0.632	-0.861
H11	2.113	0.606	0.896
H12	0.593	-1.416	0.850
H13	0.601	-1.388	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5136	2.5779	3.9331	2.3665	1.0858	1.0913	1.0915	4.7288	4.2512	4.2415	2.7717	2.7863
C2	1.5136		1.5174	2.5533	1.1942	2.1412	2.1499	2.1466	3.4860	2.8218	2.8227	2.1206	2.1188
C3	2.5779	1.5174		1.5232	2.3776	3.4944	2.8256	2.8473	2.1569	2.1664	2.1664	1.0934	1.0935
C4	3.9331	2.5533	1.5232		2.8021	4.6938	4.2504	4.2518	1.0904	1.0886	1.0887	2.1689	2.1683
O5	2.3665	1.1942	2.3776	2.8021		2.5042	3.0870	3.0658	3.8757	2.7804	2.7931	3.0759	3.0632
H6	1.0858	2.1412	3.4944	4.6938	2.5042		1.7816	1.7803	5.5936	4.8763	4.8793	3.7625	3.7582
H7	1.0913	2.1499	2.8256	4.2504	3.0870	1.7816		1.7584	4.9145	4.4782	4.7917	3.0974	2.5917
H8	1.0915	2.1466	2.8473	4.2518	3.0658	1.7803	1.7584		4.9269	4.8016	4.4483	2.6004	3.1626
H9	4.7288	3.4860	2.1569	1.0904	3.8757	5.5936	4.9145	4.9269		1.7684	1.7682	2.4963	2.4965
H10	4.2512	2.8218	2.1664	1.0886	2.7804	4.8763	4.4782	4.8016	1.7684		1.7576	3.0752	2.5281
H11	4.2415	2.8227	2.1664	1.0887	2.7931	4.8793	4.7917	4.4483	1.7682	1.7576		2.5297	3.0749
H12	2.7717	2.1206	1.0934	2.1689	3.0759	3.7625	3.0974	2.6004	2.4963	3.0752	2.5297		1.7412
H13	2.7863	2.1188	1.0935	2.1683	3.0632	3.7582	2.5917	3.1626	2.4965	2.5281	3.0749	1.7412

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	116.530	C1	C2	O5	121.398
C2	C1	H6	109.822	C2	C1	H7	110.188
C2	C1	H8	109.915	C2	C3	C4	114.225
C2	C3	H12	107.521	C2	C3	H13	107.371
C3	C2	O5	122.072	C3	C4	H9	110.129
C3	C4	H10	110.990	C3	C4	H11	110.988
C4	C3	H12	110.897	C4	C3	H13	110.844
H6	C1	H7	109.837	H6	C1	H8	109.705
H7	C1	H8	107.337	H9	C4	H10	108.503
H9	C4	H11	108.477	H10	C4	H11	107.661
H12	C3	H13	105.534

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.435
2	C	0.021
3	C	0.030
4	C	0.496
5	O	-0.767
6	H	-0.094
7	H	0.036
8	H	0.041
9	H	-0.058
10	H	-0.052
11	H	-0.055
12	H	-0.019
13	H	-0.015

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

	x	y	z	Total
	-0.201	-3.142	0.003	3.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.229	1.270	-0.017
y	1.270	-36.100	0.007
z	-0.017	0.007	-30.781

Traceless
	x	y	z
x	3.211	1.270	-0.017
y	1.270	-5.595	0.007
z	-0.017	0.007	2.383

Polar
3z²-r²	4.767
x²-y²	5.871
xy	1.270
xz	-0.017
yz	0.007

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

	x	y	z
x	8.303	0.188	-0.004
y	0.188	7.734	0.001
z	-0.004	0.001	6.177

<r²> (average value of r²) Å²

<r²>	136.909
(<r²>)^1/2	11.701

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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