CCCBDB calculation results Page

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-232.413940
Energy at 298.15K	-232.422187
Nuclear repulsion energy	176.835582

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3039	10.11
2	A	3145	3015	22.58
3	A	3140	3010	22.98
4	A	3120	2991	10.76
5	A	3065	2938	11.47
6	A	3064	2937	20.51
7	A	3051	2925	6.66
8	A	3034	2908	17.01
9	A	1826	1750	153.16
10	A	1497	1435	9.96
11	A	1492	1430	8.75
12	A	1471	1410	11.65
13	A	1460	1400	20.24
14	A	1445	1385	4.37
15	A	1412	1353	7.91
16	A	1385	1328	68.91
17	A	1360	1304	10.22
18	A	1275	1222	0.01
19	A	1190	1141	67.15
20	A	1124	1077	0.41
21	A	1111	1065	0.83
22	A	1007	966	4.85
23	A	948	909	4.44
24	A	938	899	8.24
25	A	773	741	3.38
26	A	748	717	2.93
27	A	594	569	8.69
28	A	471	452	0.13
29	A	397	381	4.43
30	A	253	243	4.72
31	A	223	213	0.23
32	A	102	98	0.10
33	A	51	49	0.10

Unscaled Zero Point Vibrational Energy (zpe) 24671.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 23649.7 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 B1B95/6-311G*

A	B	C
0.32197	0.12114	0.09256

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.880	-0.491	0.024
C2	0.522	0.166	-0.015
C3	-0.677	-0.758	-0.042
C4	-2.000	-0.021	0.035
O5	0.398	1.366	-0.017
H6	2.655	0.253	-0.145
H7	2.034	-0.949	1.005
H8	1.956	-1.290	-0.717
H9	-2.838	-0.718	0.007
H10	-2.065	0.562	0.954
H11	-2.101	0.677	-0.795
H12	-0.608	-1.357	-0.958
H13	-0.568	-1.479	0.775

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5093	2.5725	3.9086	2.3772	1.0874	1.0934	1.0917	4.7242	4.1878	4.2294	2.8117	2.7454
C2	1.5093		1.5145	2.5296	1.2067	2.1381	2.1374	2.1604	3.4750	2.7907	2.7840	2.1177	2.1264
C3	2.5725	1.5145		1.5157	2.3809	3.4836	2.9126	2.7701	2.1619	2.1583	2.1572	1.0963	1.0958
C4	3.9086	2.5296	1.5157		2.7705	4.6661	4.2510	4.2219	1.0905	1.0901	1.0896	2.1692	2.1733
O5	2.3772	1.2067	2.3809	2.7705		2.5199	3.0133	3.1583	3.8492	2.7659	2.7062	3.0515	3.1076
H6	1.0874	2.1381	3.4836	4.6661	2.5199		1.7759	1.7877	5.5803	4.8554	4.8185	3.7280	3.7732
H7	1.0934	2.1374	2.9126	4.2510	3.0133	1.7759		1.7568	4.9786	4.3683	4.7938	3.3166	2.6655
H8	1.0917	2.1604	2.7701	4.2219	3.1583	1.7877	1.7568		4.8824	4.7314	4.5096	2.5766	2.9385
H9	4.7242	3.4750	2.1619	1.0905	3.8492	5.5803	4.9786	4.8824		1.7700	1.7704	2.5125	2.5145
H10	4.1878	2.7907	2.1583	1.0901	2.7659	4.8554	4.3683	4.7314	1.7700		1.7529	3.0750	2.5372
H11	4.2294	2.7840	2.1572	1.0896	2.7062	4.8185	4.7938	4.5096	1.7704	1.7529		2.5281	3.0768
H12	2.8117	2.1177	1.0963	2.1692	3.0515	3.7280	3.3166	2.5766	2.5125	3.0750	2.5281		1.7382
H13	2.7454	2.1264	1.0958	2.1733	3.1076	3.7732	2.6655	2.9385	2.5145	2.5372	3.0768	1.7382

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	116.588	C1	C2	O5	121.748
C2	C1	H6	109.780	C2	C1	H7	109.376
C2	C1	H8	111.306	C2	C3	C4	113.189
C2	C3	H12	107.332	C2	C3	H13	108.034
C3	C2	O5	121.663	C3	C4	H9	111.041
C3	C4	H10	110.779	C3	C4	H11	110.721
C4	C3	H12	111.280	C4	C3	H13	111.644
H6	C1	H7	109.042	H6	C1	H8	110.241
H7	C1	H8	107.030	H9	C4	H10	108.520
H9	C4	H11	108.596	H10	C4	H11	107.059
H12	C3	H13	104.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	0.194
3	C	-0.324
4	C	-0.329
5	O	-0.296
6	H	0.149
7	H	0.145
8	H	0.134
9	H	0.119
10	H	0.133
11	H	0.136
12	H	0.149
13	H	0.144

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

	x	y	z	Total
	0.256	-2.716	0.034	2.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.043	-1.033	0.134
y	-1.033	-34.917	0.021
z	0.134	0.021	-30.516

Traceless
	x	y	z
x	2.673	-1.033	0.134
y	-1.033	-4.638	0.021
z	0.134	0.021	1.965

Polar
3z²-r²	3.929
x²-y²	4.874
xy	-1.033
xz	0.134
yz	0.021

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

	x	y	z
x	8.085	-0.204	0.027
y	-0.204	7.386	-0.001
z	0.027	-0.001	5.746

<r²> (average value of r²) Å²

<r²>	135.754
(<r²>)^1/2	11.651

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

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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