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	-271.638066
Energy at 298.15K	-271.648501
Nuclear repulsion energy	236.537266

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	3205	3043	8.77
2	A	3156	2996	34.17
3	A	3153	2993	64.27
4	A	3151	2992	0.07
5	A	3129	2970	0.28
6	A	3098	2941	17.51
7	A	3085	2928	8.70
8	A	3082	2926	4.73
9	A	3071	2915	28.03
10	A	3052	2897	13.54
11	A	1855	1761	136.61
12	A	1536	1458	4.95
13	A	1530	1452	7.02
14	A	1518	1441	2.50
15	A	1504	1428	12.19
16	A	1494	1419	17.28
17	A	1480	1405	2.33
18	A	1442	1369	10.60
19	A	1431	1358	40.75
20	A	1408	1337	28.71
21	A	1348	1280	0.13
22	A	1345	1277	18.46
23	A	1268	1203	0.00
24	A	1201	1140	62.14
25	A	1152	1094	1.50
26	A	1149	1091	0.19
27	A	1083	1028	0.20
28	A	986	936	1.14
29	A	973	924	2.24
30	A	927	880	8.78
31	A	847	804	0.82
32	A	840	798	0.95
33	A	730	693	4.30
34	A	599	569	12.41
35	A	476	452	0.02
36	A	389	370	1.30
37	A	344	326	3.12
38	A	247	235	0.04
39	A	181	172	4.28
40	A	108	102	0.80
41	A	102	97	0.00
42	A	23	22	0.31

Unscaled Zero Point Vibrational Energy (zpe) 31347.8 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 29758.5 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 B1B95/6-31G*

A	B	C
0.28146	0.06025	0.05150

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	-2.740	-0.287	-0.000
C2	-1.394	0.423	0.001
C3	-0.223	-0.545	-0.000
C4	1.127	0.141	-0.000
C5	2.344	-0.755	0.000
O6	1.227	1.348	-0.000
H7	-3.565	0.429	0.001
H8	-2.854	-0.923	-0.883
H9	-2.854	-0.925	0.881
H10	-1.311	1.080	-0.869
H11	-1.311	1.078	0.872
H12	-0.266	-1.214	0.869
H13	-0.267	-1.212	-0.871
H14	3.249	-0.149	-0.002
H15	2.340	-1.404	0.881
H16	2.338	-1.408	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5213	2.5292	3.8904	5.1048	4.2908	1.0926	1.0941	1.0941	2.1602	2.1602	2.7806	2.7803	5.9897	5.2749	5.2734
C2	1.5213		1.5189	2.5371	3.9192	2.7800	2.1705	2.1735	2.1735	1.0934	1.0934	2.1694	2.1694	4.6778	4.2494	4.2491
C3	2.5292	1.5189		1.5148	2.5759	2.3850	3.4802	2.8004	2.8004	2.1393	2.1393	1.0982	1.0982	3.4945	2.8437	2.8419
C4	3.8904	2.5371	1.5148		1.5109	1.2114	4.7007	4.2145	4.2147	2.7533	2.7536	2.1292	2.1291	2.1410	2.1529	2.1532
C5	5.1048	3.9192	2.5759	1.5109		2.3812	6.0259	5.2750	5.2747	4.1807	4.1803	2.7889	2.7898	1.0890	1.0940	1.0940
O6	4.2908	2.7800	2.3850	1.2114	2.3812		4.8794	4.7535	4.7542	2.6961	2.6973	3.0906	3.0899	2.5153	3.0970	3.0988
H7	1.0926	2.1705	3.4802	4.7007	6.0259	4.8794		1.7646	1.7647	2.5023	2.5023	3.7859	3.7857	6.8377	6.2450	6.2441
H8	1.0941	2.1735	2.8004	4.2145	5.2750	4.7535	1.7646		1.7646	2.5286	3.0769	3.1388	2.6036	6.2143	5.5064	5.2148
H9	1.0941	2.1735	2.8004	4.2147	5.2747	4.7542	1.7647	1.7646		3.0769	2.5287	2.6039	3.1384	6.2148	5.2160	5.5031
H10	2.1602	1.0934	2.1393	2.7533	4.1807	2.6961	2.5023	2.5286	3.0769		1.7417	3.0620	2.5188	4.8009	4.7499	4.4166
H11	2.1602	1.0934	2.1393	2.7536	4.1803	2.6973	2.5023	3.0769	2.5287	1.7417		2.5187	3.0620	4.8016	4.4147	4.7493
H12	2.7806	2.1694	1.0982	2.1292	2.7889	3.0906	3.7859	3.1388	2.6039	3.0620	2.5187		1.7406	3.7745	2.6132	3.1416
H13	2.7803	2.1694	1.0982	2.1291	2.7898	3.0899	3.7857	2.6036	3.1384	2.5188	3.0620	1.7406		3.7740	3.1466	2.6121
H14	5.9897	4.6778	3.4945	2.1410	1.0890	2.5153	6.8377	6.2143	6.2148	4.8009	4.8016	3.7745	3.7740		1.7835	1.7836
H15	5.2749	4.2494	2.8437	2.1529	1.0940	3.0970	6.2450	5.5064	5.2160	4.7499	4.4147	2.6132	3.1466	1.7835		1.7577
H16	5.2734	4.2491	2.8419	2.1532	1.0940	3.0988	6.2441	5.2148	5.5031	4.4166	4.7493	3.1416	2.6121	1.7836	1.7577

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	112.587	C1	C2	H10	110.342
C1	C2	H11	110.343	C2	C1	H7	111.211
C2	C1	H8	111.363	C2	C1	H9	111.365
C2	C3	C4	113.504	C2	C3	H12	110.958
C2	C3	H13	110.954	C3	C2	H10	108.862
C3	C2	H11	108.865	C3	C4	C5	116.713
C3	C4	O6	121.656	C4	C3	H12	108.086
C4	C3	H13	108.080	C4	C5	H14	109.813
C4	C5	H15	110.454	C4	C5	H16	110.479
C5	C4	O6	121.632	H7	C1	H8	107.606
H7	C1	H9	107.607	H8	C1	H9	107.492
H10	C2	H11	105.585	H12	C3	H13	104.836
H14	C5	H15	109.568	H14	C5	H16	109.583
H15	C5	H16	106.896

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.494
2	C	-0.294
3	C	-0.395
4	C	0.444
5	C	-0.575
6	O	-0.434
7	H	0.167
8	H	0.158
9	H	0.158
10	H	0.174
11	H	0.174
12	H	0.176
13	H	0.176
14	H	0.199
15	H	0.184
16	H	0.184

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

	x	y	z	Total
	-0.283	-2.620	0.001	2.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.071	-3.859	0.002
y	-3.859	-40.853	0.000
z	0.002	0.000	-36.553

Traceless
	x	y	z
x	1.632	-3.859	0.002
y	-3.859	-4.041	0.000
z	0.002	0.000	2.409

Polar
3z²-r²	4.817
x²-y²	3.782
xy	-3.859
xz	0.002
yz	0.000

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

	x	y	z
x	9.345	-0.129	0.000
y	-0.129	8.287	-0.000
z	0.000	-0.000	6.641

<r²> (average value of r²) Å²

<r²>	226.236
(<r²>)^1/2	15.041

	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)