CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVTZ

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-232.561666
Energy at 298.15K	-232.569850
Nuclear repulsion energy	176.155605

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3034	10.56
2	A	3112	3008	23.33
3	A	3106	3002	22.99
4	A	3084	2981	11.03
5	A	3044	2942	22.98
6	A	3032	2930	8.20
7	A	3031	2930	8.83
8	A	3010	2910	17.21
9	A	1789	1729	146.97
10	A	1502	1452	8.01
11	A	1494	1444	7.43
12	A	1479	1430	8.93
13	A	1469	1420	22.39
14	A	1454	1405	3.24
15	A	1421	1373	5.53
16	A	1389	1343	42.22
17	A	1373	1327	14.02
18	A	1289	1246	0.01
19	A	1189	1149	72.68
20	A	1135	1097	0.21
21	A	1107	1070	1.69
22	A	1000	967	2.26
23	A	955	924	3.16
24	A	939	908	14.93
25	A	759	734	3.53
26	A	758	732	2.72
27	A	590	570	8.52
28	A	476	460	0.05
29	A	402	388	3.94
30	A	248	240	5.16
31	A	199	193	0.17
32	A	102	98	0.09
33	A	21	21	0.07

Unscaled Zero Point Vibrational Energy (zpe) 24547.5 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 23727.6 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/cc-pVTZ

A	B	C
0.32014	0.11958	0.09142

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	-0.503	0.000
C2	0.528	0.169	-0.000
C3	-0.682	-0.751	-0.000
C4	-2.018	-0.021	0.000
O5	0.417	1.374	-0.000
H6	2.670	0.249	-0.000
H7	1.992	-1.145	0.877
H8	1.992	-1.145	-0.877
H9	-2.845	-0.731	0.000
H10	-2.114	0.618	0.877
H11	-2.114	0.619	-0.877
H12	-0.594	-1.412	-0.869
H13	-0.594	-1.413	0.868

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5150	2.5798	3.9334	2.3830	1.0868	1.0922	1.0922	4.7359	4.2449	4.2451	2.7805	2.7803
C2	1.5150		1.5201	2.5531	1.2097	2.1441	2.1543	2.1543	3.4908	2.8191	2.8193	2.1249	2.1250
C3	2.5798	1.5201		1.5224	2.3921	3.4986	2.8423	2.8421	2.1627	2.1662	2.1662	1.0953	1.0953
C4	3.9334	2.5531	1.5224		2.8062	4.6964	4.2564	4.2565	1.0901	1.0891	1.0891	2.1724	2.1724
O5	2.3830	1.2097	2.3921	2.8062		2.5188	3.0975	3.0976	3.8822	2.7827	2.7827	3.0888	3.0891
H6	1.0868	2.1441	3.4986	4.6964	2.5188		1.7808	1.7808	5.6017	4.8778	4.8780	3.7646	3.7647
H7	1.0922	2.1543	2.8423	4.2564	3.0975	1.7808		1.7542	4.9334	4.4684	4.8006	3.1322	2.6004
H8	1.0922	2.1543	2.8421	4.2565	3.0976	1.7808	1.7542		4.9334	4.8004	4.4688	2.6004	3.1313
H9	4.7359	3.4908	2.1627	1.0901	3.8822	5.6017	4.9334	4.9334		1.7678	1.7678	2.5067	2.5066
H10	4.2449	2.8191	2.1662	1.0891	2.7827	4.8778	4.4684	4.8004	1.7678		1.7535	3.0788	2.5368
H11	4.2451	2.8193	2.1662	1.0891	2.7827	4.8780	4.8006	4.4688	1.7678	1.7535		2.5365	3.0788
H12	2.7805	2.1249	1.0953	2.1724	3.0888	3.7646	3.1322	2.6004	2.5067	3.0788	2.5365		1.7362
H13	2.7803	2.1250	1.0953	2.1724	3.0891	3.7647	2.6004	3.1313	2.5066	2.5368	3.0788	1.7362

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	116.417	C1	C2	O5	121.596
C2	C1	H6	109.906	C2	C1	H7	110.389
C2	C1	H8	110.389	C2	C3	C4	114.098
C2	C3	H12	107.563	C2	C3	H13	107.572
C3	C2	O5	121.987	C3	C4	H9	110.658
C3	C4	H10	110.998	C3	C4	H11	110.997
C4	C3	H12	111.123	C4	C3	H13	111.127
H6	C1	H7	109.628	H6	C1	H8	109.627
H7	C1	H8	106.851	H9	C4	H10	108.425
H9	C4	H11	108.423	H10	C4	H11	107.219
H12	C3	H13	104.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.291
2	C	0.208
3	C	-0.176
4	C	-0.291
5	O	-0.264
6	H	0.116
7	H	0.099
8	H	0.099
9	H	0.095
10	H	0.103
11	H	0.103
12	H	0.099
13	H	0.099

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

	x	y	z	Total
	0.193	-2.790	0.000	2.796
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.417	-1.137	0.000
y	-1.137	-35.431	0.000
z	0.000	0.000	-30.824

Traceless
	x	y	z
x	2.710	-1.137	0.000
y	-1.137	-4.811	0.000
z	0.000	0.000	2.101

Polar
3z²-r²	4.201
x²-y²	5.014
xy	-1.137
xz	0.000
yz	0.000

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

	x	y	z
x	8.752	-0.215	0.006
y	-0.215	7.866	0.003
z	0.006	0.003	6.147

<r²> (average value of r²) Å²

<r²>	137.289
(<r²>)^1/2	11.717

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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