CCCBDB calculation results Page

using model chemistry: B1B95/6-31G**

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 B1B95/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-271.652746
Energy at 298.15K	-271.663168
Nuclear repulsion energy	236.410569

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3049	8.42
2	A	3145	3003	32.77
3	A	3141	2999	50.11
4	A	3140	2998	11.88
5	A	3118	2977	0.14
6	A	3084	2945	17.22
7	A	3074	2935	8.39
8	A	3068	2929	4.60
9	A	3056	2918	27.73
10	A	3039	2902	13.66
11	A	1842	1759	135.27
12	A	1513	1445	4.50
13	A	1508	1439	6.43
14	A	1496	1429	2.38
15	A	1482	1415	11.64
16	A	1471	1404	15.72
17	A	1456	1390	1.68
18	A	1423	1358	14.03
19	A	1412	1348	40.01
20	A	1387	1324	31.24
21	A	1333	1273	0.13
22	A	1328	1268	17.72
23	A	1252	1195	0.00
24	A	1188	1134	60.26
25	A	1139	1087	0.15
26	A	1137	1086	1.42
27	A	1074	1026	0.22
28	A	974	930	1.09
29	A	962	918	2.09
30	A	919	878	9.10
31	A	836	799	0.93
32	A	833	795	1.18
33	A	723	690	4.28
34	A	596	569	12.14
35	A	473	451	0.01
36	A	388	371	1.31
37	A	342	327	3.12
38	A	247	236	0.04
39	A	180	172	4.33
40	A	107	102	0.75
41	A	102	98	0.01
42	A	27	25	0.33

Unscaled Zero Point Vibrational Energy (zpe) 31103.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 29697.7 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 B1B95/6-31G**

A	B	C
0.28122	0.06016	0.05143

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.742	-0.287	-0.000
C2	-1.395	0.422	0.001
C3	-0.223	-0.545	-0.000
C4	1.128	0.141	-0.000
C5	2.345	-0.755	0.000
O6	1.228	1.350	-0.000
H7	-3.567	0.429	0.001
H8	-2.858	-0.923	-0.883
H9	-2.857	-0.925	0.881
H10	-1.310	1.080	-0.869
H11	-1.310	1.078	0.872
H12	-0.264	-1.215	0.869
H13	-0.265	-1.214	-0.871
H14	3.249	-0.148	-0.002
H15	2.341	-1.404	0.880
H16	2.339	-1.409	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5221	2.5319	3.8935	5.1089	4.2939	1.0923	1.0939	1.0939	2.1615	2.1615	2.7850	2.7846	5.9928	5.2784	5.2768
C2	1.5221		1.5197	2.5389	3.9215	2.7822	2.1715	2.1744	2.1744	1.0935	1.0935	2.1712	2.1711	4.6793	4.2509	4.2506
C3	2.5319	1.5197		1.5155	2.5773	2.3867	3.4825	2.8036	2.8036	2.1394	2.1394	1.0983	1.0983	3.4952	2.8442	2.8424
C4	3.8935	2.5389	1.5155		1.5114	1.2130	4.7035	4.2183	4.2186	2.7536	2.7540	2.1289	2.1288	2.1407	2.1527	2.1530
C5	5.1089	3.9215	2.5773	1.5114		2.3829	6.0295	5.2800	5.2797	4.1817	4.1813	2.7887	2.7896	1.0888	1.0938	1.0938
O6	4.2939	2.7822	2.3867	1.2130	2.3829		4.8820	4.7574	4.7581	2.6963	2.6976	3.0919	3.0912	2.5156	3.0983	3.1001
H7	1.0923	2.1715	3.4825	4.7035	6.0295	4.8820		1.7640	1.7640	2.5040	2.5040	3.7900	3.7897	6.8403	6.2480	6.2472
H8	1.0939	2.1744	2.8036	4.2183	5.2800	4.7574	1.7640		1.7639	2.5305	3.0780	3.1431	2.6091	6.2184	5.5105	5.2194
H9	1.0939	2.1744	2.8036	4.2186	5.2797	4.7581	1.7640	1.7639		3.0781	2.5306	2.6095	3.1426	6.2190	5.2206	5.5072
H10	2.1615	1.0935	2.1394	2.7536	4.1817	2.6963	2.5040	2.5305	3.0781		1.7408	3.0629	2.5204	4.8009	4.7502	4.4172
H11	2.1615	1.0935	2.1394	2.7540	4.1813	2.6976	2.5040	3.0780	2.5306	1.7408		2.5203	3.0629	4.8016	4.4152	4.7496
H12	2.7850	2.1712	1.0983	2.1289	2.7887	3.0919	3.7900	3.1431	2.6095	3.0629	2.5203		1.7400	3.7739	2.6122	3.1405
H13	2.7846	2.1711	1.0983	2.1288	2.7896	3.0912	3.7897	2.6091	3.1426	2.5204	3.0629	1.7400		3.7734	3.1454	2.6112
H14	5.9928	4.6793	3.4952	2.1407	1.0888	2.5156	6.8403	6.2184	6.2190	4.8009	4.8016	3.7739	3.7734		1.7839	1.7840
H15	5.2784	4.2509	2.8442	2.1527	1.0938	3.0983	6.2480	5.5105	5.2206	4.7502	4.4152	2.6122	3.1454	1.7839		1.7570
H16	5.2768	4.2506	2.8424	2.1530	1.0938	3.1001	6.2472	5.2194	5.5072	4.4172	4.7496	3.1405	2.6112	1.7840	1.7570

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	112.685	C1	C2	H10	110.387
C1	C2	H11	110.387	C2	C1	H7	111.253
C2	C1	H8	111.388	C2	C1	H9	111.390
C2	C3	C4	113.541	C2	C3	H12	111.037
C2	C3	H13	111.031	C3	C2	H10	108.808
C3	C2	H11	108.810	C3	C4	C5	116.744
C3	C4	O6	121.636	C4	C3	H12	108.011
C4	C3	H13	108.005	C4	C5	H14	109.769
C4	C5	H15	110.420	C4	C5	H16	110.445
C5	C4	O6	121.620	H7	C1	H8	107.577
H7	C1	H9	107.578	H8	C1	H9	107.453
H10	C2	H11	105.493	H12	C3	H13	104.779
H14	C5	H15	109.637	H14	C5	H16	109.652
H15	C5	H16	106.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	C	-0.216
3	C	-0.296
4	C	0.410
5	C	-0.432
6	O	-0.433
7	H	0.124
8	H	0.117
9	H	0.117
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.155
15	H	0.143
16	H	0.143

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

	x	y	z	Total
	-0.282	-2.619	0.001	2.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.951	-3.855	0.002
y	-3.855	-40.793	0.000
z	0.002	0.000	-36.601

Traceless
	x	y	z
x	1.746	-3.855	0.002
y	-3.855	-4.017	0.000
z	0.002	0.000	2.271

Polar
3z²-r²	4.542
x²-y²	3.842
xy	-3.855
xz	0.002
yz	0.000

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

	x	y	z
x	9.557	-0.137	0.000
y	-0.137	8.400	-0.000
z	0.000	-0.000	6.740

<r²> (average value of r²) Å²

<r²>	226.464
(<r²>)^1/2	15.049

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H10O (2-Pentanone)

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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