CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-311G*

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

Geometric Data calculated at B3LYP/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-271.849144
Energy at 298.15K	-271.859583
Nuclear repulsion energy	235.385479

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3035	15.56
2	A	3092	2988	79.80
3	A	3091	2986	54.94
4	A	3087	2983	7.54
5	A	3065	2962	2.60
6	A	3048	2945	20.70
7	A	3034	2931	8.60
8	A	3024	2922	14.55
9	A	3023	2921	29.32
10	A	3003	2901	14.84
11	A	1798	1738	147.02
12	A	1525	1473	7.68
13	A	1520	1468	8.12
14	A	1507	1456	2.97
15	A	1494	1444	12.69
16	A	1485	1435	21.61
17	A	1469	1419	5.45
18	A	1430	1382	2.08
19	A	1410	1362	37.79
20	A	1400	1352	28.65
21	A	1342	1297	0.91
22	A	1333	1288	18.02
23	A	1266	1223	0.06
24	A	1187	1147	69.39
25	A	1151	1112	0.94
26	A	1133	1095	0.16
27	A	1052	1017	0.17
28	A	989	956	1.04
29	A	966	934	5.89
30	A	906	876	11.61
31	A	842	814	0.78
32	A	823	795	1.28
33	A	728	703	3.90
34	A	595	575	11.72
35	A	481	465	0.10
36	A	395	382	1.14
37	A	340	329	2.63
38	A	243	235	0.06
39	A	175	169	4.69
40	A	106	102	0.06
41	A	92	89	0.66
42	A	39	37	0.52

Unscaled Zero Point Vibrational Energy (zpe) 30912.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 29870.5 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/6-311G*

A	B	C
0.27907	0.05933	0.05077

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.759	-0.292	-0.005
C2	-1.410	0.428	0.039
C3	-0.225	-0.534	-0.031
C4	1.138	0.147	-0.012
C5	2.349	-0.770	0.020
O6	1.255	1.351	-0.018
H7	-3.588	0.419	0.047
H8	-2.879	-0.867	-0.928
H9	-2.872	-0.988	0.832
H10	-1.338	1.144	-0.785
H11	-1.332	1.026	0.953
H12	-0.260	-1.260	0.793
H13	-0.278	-1.146	-0.943
H14	3.261	-0.183	-0.085
H15	2.384	-1.316	0.969
H16	2.301	-1.520	-0.775

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5298	2.5456	3.9223	5.1311	4.3379	1.0933	1.0949	1.0949	2.1659	2.1649	2.7963	2.7866	6.0218	5.3339	5.2640
C2	1.5298		1.5275	2.5644	3.9458	2.8213	2.1784	2.1844	2.1851	1.0937	1.0943	2.1769	2.1733	4.7124	4.2779	4.2698
C3	2.5456	1.5275		1.5243	2.5861	2.3971	3.4963	2.8210	2.8213	2.1493	2.1506	1.0988	1.0994	3.5043	2.9018	2.8124
C4	3.9223	2.5644	1.5243		1.5195	1.2100	4.7350	4.2437	4.2531	2.7788	2.7942	2.1405	2.1323	2.1493	2.1571	2.1714
C5	5.1311	3.9458	2.5861	1.5195		2.3873	6.0558	5.3146	5.2892	4.2314	4.2014	2.7652	2.8236	1.0894	1.0953	1.0942
O6	4.3379	2.8213	2.3971	1.2100	2.3873		4.9331	4.7797	4.8204	2.7120	2.7829	3.1257	3.0736	2.5260	3.0595	3.1488
H7	1.0933	2.1784	3.4963	4.7350	6.0558	4.9331		1.7634	1.7635	2.5067	2.5052	3.8016	3.7930	6.8770	6.2872	6.2548
H8	1.0949	2.1844	2.8210	4.2437	5.3146	4.7797	1.7634		1.7646	2.5383	3.0842	3.1584	2.6157	6.2354	5.6125	5.2233
H9	1.0949	2.1851	2.8213	4.2531	5.2892	4.8204	1.7635	1.7646		3.0851	2.5381	2.6268	3.1471	6.2537	5.2684	5.4435
H10	2.1659	1.0937	2.1493	2.7788	4.2314	2.7120	2.5067	2.5383	3.0851		1.7412	3.0704	2.5286	4.8370	4.7933	4.5099
H11	2.1649	1.0943	2.1506	2.7942	4.2014	2.7829	2.5052	3.0842	2.5381	1.7412		2.5294	3.0692	4.8617	4.3926	4.7613
H12	2.7963	2.1769	1.0988	2.1405	2.7652	3.1257	3.8016	3.1584	2.6268	3.0704	2.5294		1.7390	3.7851	2.6505	3.0141
H13	2.7866	2.1733	1.0994	2.1323	2.8236	3.0736	3.7930	2.6157	3.1471	2.5286	3.0692	1.7390		3.7671	3.2817	2.6116
H14	6.0218	4.7124	3.5043	2.1493	1.0894	2.5260	6.8770	6.2354	6.2537	4.8370	4.8617	3.7851	3.7671		1.7784	1.7854
H15	5.3339	4.2779	2.9018	2.1571	1.0953	3.0595	6.2872	5.6125	5.2684	4.7933	4.3926	2.6505	3.2817	1.7784		1.7579
H16	5.2640	4.2698	2.8124	2.1714	1.0942	3.1488	6.2548	5.2233	5.4435	4.5099	4.7613	3.0141	2.6116	1.7854	1.7579

picture of 2-Pentanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.739	C1	C2	H10	110.178
C1	C2	H11	110.067	C2	C1	H7	111.202
C2	C1	H8	111.588	C2	C1	H9	111.641
C2	C3	C4	114.339	C2	C3	H12	110.919
C2	C3	H13	110.588	C3	C2	H10	109.038
C3	C2	H11	109.100	C3	C4	C5	116.342
C3	C4	O6	122.065	C4	C3	H12	108.285
C4	C3	H13	107.616	C4	C5	H14	109.843
C4	C5	H15	110.117	C4	C5	H16	111.317
C5	C4	O6	121.592	H7	C1	H8	107.395
H7	C1	H9	107.398	H8	C1	H9	107.386
H10	C2	H11	105.452	H12	C3	H13	104.580
H14	C5	H15	108.984	H14	C5	H16	109.695
H15	C5	H16	106.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.615	-0.354
2	H	0.201	0.080
3	H	0.201	0.080
4	H	0.213	0.080
5	C	-0.394	0.291
6	H	0.212	-0.034
7	H	0.215	-0.031
8	C	-0.495	-0.325
9	H	0.221	0.078
10	C	-0.689	-0.586
11	H	0.235	0.161
12	H	0.222	0.140
13	C	0.323	0.724
14	O	-0.296	-0.525
15	H	0.218	0.073
16	H	0.228	0.148

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

	x	y	z	Total
	0.332	-2.609	0.033	2.631
CHELPG
AIM
ESP	0.346	-2.662	0.033	2.685

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.475	3.979	-0.095
y	3.979	-42.103	0.001
z	-0.095	0.001	-37.455

Traceless
	x	y	z
x	1.304	3.979	-0.095
y	3.979	-4.137	0.001
z	-0.095	0.001	2.834

Polar
3z²-r²	5.667
x²-y²	3.627
xy	3.979
xz	-0.095
yz	0.001

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

	x	y	z
x	10.212	0.171	-0.026
y	0.171	8.881	0.000
z	-0.026	0.000	7.129

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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All results from a given calculation for C5H10O (2-Pentanone)

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₅H₁₀O (2-Pentanone)