CCCBDB calculation results Page

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-232.557944
Energy at 298.15K	-232.566120
Nuclear repulsion energy	176.135465

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3031	10.03
2	A	3109	3006	21.81
3	A	3101	2999	21.23
4	A	3081	2979	9.57
5	A	3039	2939	22.64
6	A	3028	2928	9.10
7	A	3026	2926	6.26
8	A	3004	2905	17.05
9	A	1787	1728	165.43
10	A	1503	1453	8.01
11	A	1495	1446	8.08
12	A	1480	1431	9.26
13	A	1470	1421	23.77
14	A	1454	1406	5.14
15	A	1420	1373	5.38
16	A	1388	1343	39.96
17	A	1371	1325	13.63
18	A	1286	1243	0.00
19	A	1186	1147	71.91
20	A	1133	1095	0.29
21	A	1105	1069	1.64
22	A	1000	967	2.17
23	A	954	922	3.20
24	A	938	907	14.77
25	A	759	734	3.57
26	A	754	729	2.88
27	A	589	570	8.07
28	A	476	460	0.19
29	A	402	388	3.69
30	A	247	239	5.32
31	A	201	194	0.18
32	A	97	94	0.21
33	A	26	26	0.04

Unscaled Zero Point Vibrational Energy (zpe) 24520.5 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 23711.3 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/6-311+G(3df,2p)

A	B	C
0.31992	0.11948	0.09138

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	-0.505	0.016
C2	0.528	0.170	-0.010
C3	-0.683	-0.748	-0.029
C4	-2.020	-0.021	0.024
O5	0.420	1.374	-0.011
H6	2.672	0.235	-0.087
H7	2.012	-1.038	0.962
H8	1.965	-1.249	-0.779
H9	-2.845	-0.732	-0.005
H10	-2.108	0.570	0.935
H11	-2.126	0.664	-0.816
H12	-0.607	-1.367	-0.931
H13	-0.581	-1.452	0.803

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5151	2.5788	3.9338	2.3825	1.0867	1.0926	1.0915	4.7347	4.2354	4.2590	2.8006	2.7550
C2	1.5151		1.5203	2.5554	1.2088	2.1464	2.1463	2.1609	3.4922	2.8291	2.8174	2.1210	2.1271
C3	2.5788	1.5203		1.5228	2.3924	3.4970	2.8863	2.7973	2.1624	2.1677	2.1668	1.0957	1.0953
C4	3.9338	2.5554	1.5228		2.8112	4.7004	4.2628	4.2463	1.0901	1.0893	1.0890	2.1721	2.1745
O5	2.3825	1.2088	2.3924	2.8112		2.5246	3.0493	3.1394	3.8863	2.8172	2.7637	3.0682	3.1074
H6	1.0867	2.1464	3.4970	4.7004	2.5246		1.7767	1.7836	5.6024	4.9001	4.8722	3.7460	3.7713
H7	1.0926	2.1463	2.8863	4.2628	3.0493	1.7767		1.7542	4.9622	4.4232	4.8147	3.2482	2.6305
H8	1.0915	2.1609	2.7973	4.2463	3.1394	1.7836	1.7542		4.8995	4.7789	4.5160	2.5793	3.0043
H9	4.7347	3.4922	2.1624	1.0901	3.8863	5.6024	4.9622	4.8995		1.7671	1.7674	2.5036	2.5103
H10	4.2354	2.8291	2.1677	1.0893	2.8172	4.9001	4.4232	4.7789	1.7671		1.7537	3.0796	2.5381
H11	4.2590	2.8174	2.1668	1.0890	2.7637	4.8722	4.8147	4.5160	1.7674	1.7537		2.5380	3.0805
H12	2.8006	2.1210	1.0957	2.1721	3.0682	3.7460	3.2482	2.5793	2.5036	3.0796	2.5380		1.7364
H13	2.7550	2.1271	1.0953	2.1745	3.1074	3.7713	2.6305	3.0043	2.5103	2.5381	3.0805	1.7364

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	116.333	C1	C2	O5	121.604
C2	C1	H6	110.083	C2	C1	H7	109.721
C2	C1	H8	110.947	C2	C3	C4	114.224
C2	C3	H12	107.226	C2	C3	H13	107.717
C3	C2	O5	122.063	C3	C4	H9	110.614
C3	C4	H10	111.082	C3	C4	H11	111.027
C4	C3	H12	111.044	C4	C3	H13	111.264
H6	C1	H7	109.225	H6	C1	H8	109.935
H7	C1	H8	106.864	H9	C4	H10	108.352
H9	C4	H11	108.407	H10	C4	H11	107.235
H12	C3	H13	104.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.353
2	C	0.405
3	C	-0.239
4	C	-0.369
5	O	-0.703
6	H	0.157
7	H	0.172
8	H	0.162
9	H	0.139
10	H	0.151
11	H	0.152
12	H	0.164
13	H	0.161

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

	x	y	z	Total
	0.166	-2.934	0.014	2.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.383	-1.216	0.068
y	-1.216	-35.841	0.017
z	0.068	0.017	-30.939

Traceless
	x	y	z
x	3.007	-1.216	0.068
y	-1.216	-5.180	0.017
z	0.068	0.017	2.174

Polar
3z²-r²	4.347
x²-y²	5.458
xy	-1.216
xz	0.068
yz	0.017

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

	x	y	z
x	9.178	-0.207	0.023
y	-0.207	8.280	0.002
z	0.023	0.002	6.435

<r²> (average value of r²) Å²

<r²>	137.461
(<r²>)^1/2	11.724

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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