CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-232.419818
Energy at 298.15K	-232.428017
Nuclear repulsion energy	176.365779

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3046	7.78
2	A	3177	3023	18.54
3	A	3171	3018	18.99
4	A	3147	2994	8.64
5	A	3091	2941	8.72
6	A	3088	2938	20.48
7	A	3074	2925	6.67
8	A	3055	2907	15.28
9	A	1850	1761	137.86
10	A	1514	1441	9.45
11	A	1508	1435	7.47
12	A	1492	1420	11.18
13	A	1480	1409	18.61
14	A	1466	1395	2.25
15	A	1430	1361	6.72
16	A	1408	1340	63.28
17	A	1383	1316	9.59
18	A	1292	1229	0.01
19	A	1204	1146	68.18
20	A	1137	1082	0.43
21	A	1121	1067	1.02
22	A	1017	968	4.83
23	A	955	908	5.12
24	A	952	906	6.39
25	A	780	742	2.74
26	A	759	722	3.60
27	A	596	567	8.76
28	A	475	452	0.00
29	A	403	384	4.23
30	A	249	237	5.42
31	A	198	189	0.18
32	A	107	101	0.00
33	A	29	28	0.16

Unscaled Zero Point Vibrational Energy (zpe) 24905.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 23697.2 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 mPW1PW91/6-31G**

A	B	C
0.32021	0.12049	0.09198

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	-0.494	0.000
C2	0.524	0.166	-0.000
C3	-0.679	-0.758	-0.000
C4	-2.007	-0.021	0.000
O5	0.402	1.372	-0.000
H6	2.663	0.267	0.000
H7	1.999	-1.136	0.879
H8	1.999	-1.136	-0.879
H9	-2.842	-0.724	-0.000
H10	-2.094	0.621	0.878
H11	-2.094	0.621	-0.878
H12	-0.592	-1.422	-0.870
H13	-0.592	-1.422	0.870

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5122	2.5770	3.9196	2.3834	1.0891	1.0942	1.0942	4.7323	4.2241	4.2241	2.7837	2.7836
C2	1.5122		1.5170	2.5373	1.2124	2.1415	2.1548	2.1548	3.4818	2.7985	2.7985	2.1268	2.1268
C3	2.5770	1.5170		1.5186	2.3892	3.4959	2.8436	2.8436	2.1635	2.1625	2.1625	1.0978	1.0978
C4	3.9196	2.5373	1.5186		2.7826	4.6784	4.2496	4.2497	1.0921	1.0914	1.0914	2.1731	2.1731
O5	2.3834	1.2124	2.3892	2.7826		2.5163	3.1005	3.1005	3.8627	2.7507	2.7505	3.0907	3.0909
H6	1.0891	2.1415	3.4959	4.6784	2.5163		1.7841	1.7841	5.5938	4.8503	4.8503	3.7689	3.7688
H7	1.0942	2.1548	2.8436	4.2496	3.1005	1.7841		1.7576	4.9375	4.4541	4.7882	3.1388	2.6062
H8	1.0942	2.1548	2.8436	4.2497	3.1005	1.7841	1.7576		4.9375	4.7882	4.4543	2.6064	3.1385
H9	4.7323	3.4818	2.1635	1.0921	3.8627	5.5938	4.9375	4.9375		1.7722	1.7722	2.5119	2.5120
H10	4.2241	2.7985	2.1625	1.0914	2.7507	4.8503	4.4541	4.7882	1.7722		1.7563	3.0804	2.5363
H11	4.2241	2.7985	2.1625	1.0914	2.7505	4.8503	4.7882	4.4543	1.7722	1.7563		2.5363	3.0804
H12	2.7837	2.1268	1.0978	2.1731	3.0907	3.7689	3.1388	2.6064	2.5119	3.0804	2.5363		1.7400
H13	2.7836	2.1268	1.0978	2.1731	3.0909	3.7688	2.6062	3.1385	2.5120	2.5363	3.0804	1.7400

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	116.580	C1	C2	O5	121.643
C2	C1	H6	109.749	C2	C1	H7	110.497
C2	C1	H8	110.499	C2	C3	C4	113.411
C2	C3	H12	107.775	C2	C3	H13	107.777
C3	C2	O5	121.777	C3	C4	H9	110.877
C3	C4	H10	110.842	C3	C4	H11	110.841
C4	C3	H12	111.299	C4	C3	H13	111.300
H6	C1	H7	109.594	H6	C1	H8	109.596
H7	C1	H8	106.859	H9	C4	H10	108.510
H9	C4	H11	108.508	H10	C4	H11	107.141
H12	C3	H13	104.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.471
2	C	0.432
3	C	-0.332
4	C	-0.388
5	O	-0.441
6	H	0.168
7	H	0.154
8	H	0.154
9	H	0.126
10	H	0.150
11	H	0.150
12	H	0.149
13	H	0.149

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

	x	y	z	Total
	0.245	-2.735	0.000	2.746
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.454	-1.148	0.000
y	-1.148	-34.368	0.000
z	0.000	0.000	-30.112

Traceless
	x	y	z
x	2.787	-1.148	0.000
y	-1.148	-4.585	0.000
z	0.000	0.000	1.799

Polar
3z²-r²	3.597
x²-y²	4.915
xy	-1.148
xz	0.000
yz	0.000

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

	x	y	z
x	7.398	-0.149	0.000
y	-0.149	6.988	-0.001
z	0.000	-0.001	5.372

<r²> (average value of r²) Å²

<r²>	136.099
(<r²>)^1/2	11.666

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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