CCCBDB calculation results Page

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-50.163682
Energy at 298.15K	-50.173949
Nuclear repulsion energy	131.263744

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3062	15.98
2	A	3159	3024	96.11
3	A	3156	3021	3.47
4	A	3152	3017	45.98
5	A	3134	3000	2.51
6	A	3101	2968	14.27
7	A	3099	2966	17.15
8	A	3078	2946	7.07
9	A	3066	2935	32.90
10	A	3058	2927	16.92
11	A	1826	1748	172.85
12	A	1499	1435	7.67
13	A	1493	1429	8.76
14	A	1481	1418	2.91
15	A	1469	1406	14.85
16	A	1458	1396	21.42
17	A	1446	1384	3.61
18	A	1418	1357	52.04
19	A	1404	1344	26.26
20	A	1379	1320	19.12
21	A	1315	1259	8.99
22	A	1304	1248	8.58
23	A	1233	1180	0.04
24	A	1175	1124	51.58
25	A	1127	1079	0.51
26	A	1111	1064	2.69
27	A	1069	1023	0.09
28	A	962	921	1.52
29	A	951	910	1.37
30	A	915	876	9.00
31	A	831	795	1.26
32	A	806	771	1.32
33	A	701	671	6.79
34	A	586	561	10.48
35	A	466	446	0.12
36	A	376	360	1.07
37	A	327	313	2.61
38	A	236	226	0.02
39	A	164	157	4.63
40	A	97	93	0.43
41	A	89	86	0.53
42	A	42	40	0.51

Unscaled Zero Point Vibrational Energy (zpe) 30978.5 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 29652.6 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 B1B95/CEP-31G*

A	B	C
0.27263	0.05901	0.05036

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.766	-0.296	-0.009
C2	-1.413	0.436	0.053
C3	-0.230	-0.538	-0.037
C4	1.141	0.148	-0.015
C5	2.357	-0.782	0.024
O6	1.260	1.368	-0.024
H7	-3.606	0.414	0.058
H8	-2.875	-0.856	-0.953
H9	-2.870	-1.017	0.820
H10	-1.334	1.170	-0.764
H11	-1.333	1.014	0.987
H12	-0.259	-1.280	0.781
H13	-0.284	-1.134	-0.968
H14	3.279	-0.204	-0.125
H15	2.399	-1.286	1.004
H16	2.275	-1.569	-0.742

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5395	2.5476	3.9320	5.1462	4.3563	1.1016	1.1033	1.1033	2.1842	2.1821	2.8071	2.7898	6.0469	5.3561	5.2511
C2	1.5395		1.5350	2.5709	3.9619	2.8318	2.1934	2.1948	2.1957	1.1011	1.1017	2.1926	2.1862	4.7388	4.2901	4.2727
C3	2.5476	1.5350		1.5332	2.5994	2.4197	3.5090	2.8163	2.8161	2.1599	2.1621	1.1050	1.1059	3.5262	2.9255	2.7995
C4	3.9320	2.5709	1.5332		1.5311	1.2262	4.7551	4.2438	4.2588	2.7803	2.8061	2.1520	2.1397	2.1697	2.1631	2.1824
C5	5.1462	3.9619	2.5994	1.5311		2.4139	6.0820	5.3225	5.2922	4.2489	4.2151	2.7684	2.8429	1.0980	1.1033	1.1018
O6	4.3563	2.8318	2.4197	1.2262	2.4139		4.9596	4.7859	4.8427	2.7047	2.8052	3.1568	3.0876	2.5610	3.0657	3.1898
H7	1.1016	2.1934	3.5090	4.7551	6.0820	4.9596		1.7803	1.7804	2.5321	2.5285	3.8208	3.8057	6.9153	6.3129	6.2581
H8	1.1033	2.1948	2.8163	4.2438	5.3225	4.7859	1.7803		1.7801	2.5527	3.1046	3.1669	2.6054	6.2431	5.6416	5.2031
H9	1.1033	2.1957	2.8161	4.2588	5.2922	4.8427	1.7804	1.7801		3.1065	2.5522	2.6245	3.1458	6.2737	5.2791	5.4052
H10	2.1842	1.1011	2.1599	2.7803	4.2489	2.7047	2.5321	2.5527	3.1065		1.7582	3.0898	2.5399	4.8555	4.8059	4.5310
H11	2.1821	1.1017	2.1621	2.8061	4.2151	2.8052	2.5285	3.1046	2.5522	1.7582		2.5413	3.0877	4.8979	4.3840	4.7625
H12	2.8071	2.1926	1.1050	2.1520	2.7684	3.1568	3.8208	3.1669	2.6245	3.0898	2.5413		1.7554	3.8071	2.6673	2.9708
H13	2.7898	2.1862	1.1059	2.1397	2.8429	3.0876	3.8057	2.6054	3.1458	2.5399	3.0877	1.7554		3.7774	3.3334	2.6058
H14	6.0469	4.7388	3.5262	2.1697	1.0980	2.5610	6.9153	6.2431	6.2737	4.8555	4.8979	3.8071	3.7774		1.7942	1.8033
H15	5.3561	4.2901	2.9255	2.1631	1.1033	3.0657	6.3129	5.6416	5.2791	4.8059	4.3840	2.6673	3.3334	1.7942		1.7735
H16	5.2511	4.2727	2.7995	2.1824	1.1018	3.1898	6.2581	5.2031	5.4052	4.5310	4.7625	2.9708	2.6058	1.8033	1.7735

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	111.912	C1	C2	H10	110.520
C1	C2	H11	110.317	C2	C1	H7	111.210
C2	C1	H8	111.224	C2	C1	H9	111.292
C2	C3	C4	113.844	C2	C3	H12	111.268
C2	C3	H13	110.706	C3	C2	H10	108.924
C3	C2	H11	109.064	C3	C4	C5	116.053
C3	C4	O6	122.142	C4	C3	H12	108.221
C4	C3	H13	107.234	C4	C5	H14	110.143
C4	C5	H15	109.315	C4	C5	H16	110.917
C5	C4	O6	121.804	H7	C1	H8	107.688
H7	C1	H9	107.695	H8	C1	H9	107.548
H10	C2	H11	105.910	H12	C3	H13	105.117
H14	C5	H15	109.192	H14	C5	H16	110.126
H15	C5	H16	107.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.382
2	C	-0.194
3	C	-0.270
4	C	-0.187
5	C	-0.328
6	O	-0.067
7	H	0.176
8	H	0.122
9	H	0.123
10	H	0.139
11	H	0.130
12	H	0.137
13	H	0.127
14	H	0.195
15	H	0.137
16	H	0.141

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

	x	y	z	Total
	-0.389	-2.803	0.049	2.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.167	-4.186	0.122
y	-4.186	-40.914	0.002
z	0.122	0.002	-35.975

Traceless
	x	y	z
x	1.278	-4.186	0.122
y	-4.186	-4.343	0.002
z	0.122	0.002	3.065

Polar
3z²-r²	6.130
x²-y²	3.747
xy	-4.186
xz	0.122
yz	0.002

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

	x	y	z
x	9.624	-0.124	0.042
y	-0.124	8.351	-0.007
z	0.042	-0.007	6.415

<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: B1B95/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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