CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-271.531485
Energy at 298.15K
HF Energy	-271.531485
Nuclear repulsion energy	235.000406

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3049	9.49
2	A'	3039	3002	33.06
3	A'	2983	2947	18.59
4	A'	2971	2935	4.50
5	A'	2960	2925	26.68
6	A'	2937	2901	15.50
7	A'	1725	1704	141.46
8	A'	1455	1437	6.78
9	A'	1437	1419	2.79
10	A'	1412	1394	20.65
11	A'	1391	1375	4.53
12	A'	1358	1342	1.20
13	A'	1339	1322	44.46
14	A'	1325	1309	34.38
15	A'	1272	1256	21.09
16	A'	1142	1128	61.93
17	A'	1097	1083	0.46
18	A'	1034	1021	0.17
19	A'	925	914	3.75
20	A'	886	876	13.35
21	A'	797	788	3.70
22	A'	578	571	8.98
23	A'	381	376	1.35
24	A'	328	324	2.17
25	A'	163	161	4.68
26	A"	3033	2996	56.76
27	A"	3032	2995	0.40
28	A"	3007	2971	0.02
29	A"	2962	2926	6.37
30	A"	1448	1430	7.12
31	A"	1421	1403	11.08
32	A"	1276	1261	0.09
33	A"	1204	1189	0.02
34	A"	1096	1083	0.71
35	A"	937	926	0.82
36	A"	798	788	0.80
37	A"	697	689	4.00
38	A"	457	452	0.01
39	A"	238	235	0.05
40	A"	85	84	0.07
41	A"	67	66	0.79
42	A"	51i	51i	0.41

Unscaled Zero Point Vibrational Energy (zpe) 29861.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 29499.9 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 PBEPBE/Def2TZVPP

A	B	C
0.27623	0.05942	0.05074

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.416	1.363	0.000
C2	-1.472	0.160	0.000
C3	0.000	0.566	0.000
C4	0.991	-0.589	0.000
C5	2.457	-0.201	0.000
O6	0.629	-1.754	0.000
H7	-3.471	1.053	0.000
H8	-2.261	1.998	0.886
H9	-2.261	1.998	-0.886
H10	-1.669	-0.479	0.874
H11	-1.669	-0.479	-0.874
H12	0.227	1.202	-0.875
H13	0.227	1.202	0.875
H14	3.098	-1.090	0.000
H15	2.694	0.412	-0.883
H16	2.694	0.412	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5289	2.5440	3.9264	5.1179	4.3574	1.0994	1.1007	1.1007	2.1715	2.1715	2.7884	2.7884	6.0353	5.2728	5.2728
C2	1.5289		1.5273	2.5744	3.9460	2.8424	2.1887	2.1869	2.1869	1.1006	1.1006	2.1766	2.1766	4.7385	4.2668	4.2668
C3	2.5440	1.5273		1.5221	2.5741	2.4038	3.5046	2.8187	2.8187	2.1545	2.1545	1.1049	1.1049	3.5133	2.8398	2.8398
C4	3.9264	2.5744	1.5221		1.5171	1.2191	4.7539	4.2484	4.2484	2.8016	2.8016	2.1349	2.1349	2.1664	2.1646	2.1646
C5	5.1179	3.9460	2.5741	1.5171		2.3984	6.0589	5.2800	5.2800	4.2267	4.2267	2.7763	2.7763	1.0962	1.1008	1.1008
O6	4.3574	2.8424	2.4038	1.2191	2.3984		4.9685	4.8176	4.8176	2.7695	2.7695	3.1087	3.1087	2.5566	3.1199	3.1199
H7	1.0994	2.1887	3.5046	4.7539	6.0589	4.9685		1.7722	1.7722	2.5214	2.5214	3.8025	3.8025	6.9097	6.2611	6.2611
H8	1.1007	2.1869	2.8187	4.2484	5.2800	4.8176	1.7722		1.7720	2.5462	3.0954	3.1499	2.6118	6.2482	5.4957	5.2031
H9	1.1007	2.1869	2.8187	4.2484	5.2800	4.8176	1.7722	1.7720		3.0954	2.5462	2.6118	3.1499	6.2482	5.2031	5.4957
H10	2.1715	1.1006	2.1545	2.8016	4.2267	2.7695	2.5214	2.5462	3.0954		1.7486	3.0786	2.5336	4.8850	4.7875	4.4532
H11	2.1715	1.1006	2.1545	2.8016	4.2267	2.7695	2.5214	3.0954	2.5462	1.7486		2.5336	3.0786	4.8850	4.4532	4.7875
H12	2.7884	2.1766	1.1049	2.1349	2.7763	3.1087	3.8025	3.1499	2.6118	3.0786	2.5336		1.7494	3.7769	2.5913	3.1314
H13	2.7884	2.1766	1.1049	2.1349	2.7763	3.1087	3.8025	2.6118	3.1499	2.5336	3.0786	1.7494		3.7769	3.1314	2.5913
H14	6.0353	4.7385	3.5133	2.1664	1.0962	2.5566	6.9097	6.2482	6.2482	4.8850	4.8850	3.7769	3.7769		1.7884	1.7884
H15	5.2728	4.2668	2.8398	2.1646	1.1008	3.1199	6.2611	5.4957	5.2031	4.7875	4.4532	2.5913	3.1314	1.7884		1.7667
H16	5.2728	4.2668	2.8398	2.1646	1.1008	3.1199	6.2611	5.2031	5.4957	4.4532	4.7875	3.1314	2.5913	1.7884	1.7667

picture of 2-Pentanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.694	C1	C2	H10	110.280
C1	C2	H11	110.280	C2	C1	H7	111.725
C2	C1	H8	111.503	C2	C1	H9	111.503
C2	C3	C4	115.178	C2	C3	H12	110.541
C2	C3	H13	110.541	C3	C2	H10	109.057
C3	C2	H11	109.057	C3	C4	C5	115.766
C3	C4	O6	122.159	C4	C3	H12	107.659
C4	C3	H13	107.659	C4	C5	H14	110.959
C4	C5	H15	110.541	C4	C5	H16	110.541
C5	C4	O6	122.075	H7	C1	H8	107.321
H7	C1	H9	107.321	H8	C1	H9	107.214
H10	C2	H11	105.188	H12	C3	H13	104.682
H14	C5	H15	108.975	H14	C5	H16	108.975
H15	C5	H16	106.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.065
3	C	-0.110
4	C	0.150
5	C	-0.232
6	O	-0.258
7	H	0.084
8	H	0.072
9	H	0.072
10	H	0.065
11	H	0.065
12	H	0.066
13	H	0.066
14	H	0.100
15	H	0.087
16	H	0.087

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

	x	y	z	Total
	0.674	2.589	0.000	2.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.891	1.462	0.000
y	1.462	-44.509	0.000
z	0.000	0.000	-37.517

Traceless
	x	y	z
x	5.122	1.462	0.000
y	1.462	-7.805	0.000
z	0.000	0.000	2.683

Polar
3z²-r²	5.367
x²-y²	8.618
xy	1.462
xz	0.000
yz	0.000

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

	x	y	z
x	11.743	-0.550	0.000
y	-0.550	10.145	0.000
z	0.000	0.000	8.005

<r²> (average value of r²) Å²

<r²>	229.806
(<r²>)^1/2	15.159

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-271.531485
Energy at 298.15K
HF Energy	-271.531485
Nuclear repulsion energy	235.002783

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3049	9.47
2	A'	3038	3002	33.04
3	A'	2982	2946	18.62
4	A'	2970	2934	4.49
5	A'	2960	2924	26.64
6	A'	2936	2900	15.53
7	A'	1725	1704	141.30
8	A'	1455	1437	6.78
9	A'	1437	1419	2.79
10	A'	1412	1395	20.69
11	A'	1391	1375	4.57
12	A'	1358	1342	1.19
13	A'	1339	1323	44.87
14	A'	1325	1309	34.21
15	A'	1272	1257	20.92
16	A'	1142	1128	61.87
17	A'	1097	1083	0.45
18	A'	1033	1021	0.16
19	A'	925	914	3.73
20	A'	886	876	13.40
21	A'	798	788	3.65
22	A'	578	571	8.99
23	A'	381	376	1.35
24	A'	328	324	2.17
25	A'	163	161	4.68
26	A"	3033	2996	57.16
27	A"	3031	2995	0.01
28	A"	3007	2971	0.00
29	A"	2961	2925	6.39
30	A"	1448	1430	7.12
31	A"	1421	1403	11.07
32	A"	1277	1261	0.09
33	A"	1204	1189	0.02
34	A"	1096	1083	0.71
35	A"	937	926	0.82
36	A"	798	788	0.80
37	A"	698	689	3.99
38	A"	458	452	0.01
39	A"	238	235	0.05
40	A"	86	84	0.07
41	A"	67	66	0.79
42	A"	49i	49i	0.41

Unscaled Zero Point Vibrational Energy (zpe) 29862.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 29500.9 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 PBEPBE/Def2TZVPP

A	B	C
0.27628	0.05942	0.05074

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.421	1.356	0.000
C2	-1.469	0.158	0.000
C3	0.000	0.577	0.000
C4	0.991	-0.579	0.000
C5	2.462	-0.211	0.000
O6	0.626	-1.745	0.000
H7	-3.471	1.032	0.000
H8	-2.269	1.989	0.887
H9	-2.269	1.989	-0.887
H10	-1.658	-0.480	0.876
H11	-1.658	-0.480	-0.876
H12	0.226	1.214	-0.874
H13	0.226	1.214	0.874
H14	3.075	-1.119	0.000
H15	2.704	0.399	-0.883
H16	2.704	0.399	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5307	2.5435	3.9227	5.1290	4.3472	1.0985	1.1001	1.1001	2.1724	2.1724	2.7916	2.7916	6.0277	5.2880	5.2880
C2	1.5307		1.5275	2.5680	3.9486	2.8296	2.1845	2.1860	2.1860	1.0995	1.0995	2.1799	2.1799	4.7196	4.2719	4.2719
C3	2.5435	1.5275		1.5223	2.5855	2.4042	3.5005	2.8155	2.8155	2.1523	2.1523	1.1048	1.1048	3.5115	2.8500	2.8500
C4	3.9227	2.5680	1.5223		1.5163	1.2220	4.7439	4.2431	4.2431	2.7922	2.7922	2.1355	2.1355	2.1525	2.1604	2.1604
C5	5.1290	3.9486	2.5855	1.5163		2.3925	6.0622	5.2925	5.2925	4.2212	4.2212	2.7919	2.7919	1.0951	1.1001	1.1001
O6	4.3472	2.8296	2.4042	1.2220	2.3925		4.9489	4.8064	4.8064	2.7537	2.7537	3.1103	3.1103	2.5274	3.1131	3.1131
H7	1.0985	2.1845	3.5005	4.7439	6.0622	4.9489		1.7741	1.7741	2.5174	2.5174	3.8033	3.8033	6.8900	6.2696	6.2696
H8	1.1001	2.1860	2.8155	4.2431	5.2925	4.8064	1.7741		1.7743	2.5428	3.0939	3.1507	2.6125	6.2448	5.5125	5.2205
H9	1.1001	2.1860	2.8155	4.2431	5.2925	4.8064	1.7741	1.7743		3.0939	2.5428	2.6125	3.1507	6.2448	5.2205	5.5125
H10	2.1724	1.0995	2.1523	2.7922	4.2212	2.7537	2.5174	2.5428	3.0939		1.7510	3.0789	2.5336	4.8555	4.7846	4.4497
H11	2.1724	1.0995	2.1523	2.7922	4.2212	2.7537	2.5174	3.0939	2.5428	1.7510		2.5336	3.0789	4.8555	4.4497	4.7846
H12	2.7916	2.1799	1.1048	2.1355	2.7919	3.1103	3.8033	3.1507	2.6125	3.0789	2.5336		1.7480	3.7842	2.6082	3.1449
H13	2.7916	2.1799	1.1048	2.1355	2.7919	3.1103	3.8033	2.6125	3.1507	2.5336	3.0789	1.7480		3.7842	3.1449	2.6082
H14	6.0277	4.7196	3.5115	2.1525	1.0951	2.5274	6.8900	6.2448	6.2448	4.8555	4.8555	3.7842	3.7842		1.7949	1.7949
H15	5.2880	4.2719	2.8500	2.1604	1.1001	3.1131	6.2696	5.5125	5.2205	4.7846	4.4497	2.6082	3.1449	1.7949		1.7663
H16	5.2880	4.2719	2.8500	2.1604	1.1001	3.1131	6.2696	5.2205	5.5125	4.4497	4.7846	3.1449	2.6082	1.7949	1.7663

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	112.551	C1	C2	H10	110.293
C1	C2	H11	110.293	C2	C1	H7	111.313
C2	C1	H8	111.335	C2	C1	H9	111.335
C2	C3	C4	114.711	C2	C3	H12	110.798
C2	C3	H13	110.798	C3	C2	H10	108.948
C3	C2	H11	108.948	C3	C4	C5	116.623
C3	C4	O6	121.965	C4	C3	H12	107.701
C4	C3	H13	107.701	C4	C5	H14	109.980
C4	C5	H15	110.311	C4	C5	H16	110.311
C5	C4	O6	121.412	H7	C1	H8	107.583
H7	C1	H9	107.583	H8	C1	H9	107.492
H10	C2	H11	105.556	H12	C3	H13	104.575
H14	C5	H15	109.697	H14	C5	H16	109.697
H15	C5	H16	106.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.065
3	C	-0.110
4	C	0.150
5	C	-0.232
6	O	-0.258
7	H	0.084
8	H	0.072
9	H	0.072
10	H	0.065
11	H	0.065
12	H	0.066
13	H	0.066
14	H	0.100
15	H	0.087
16	H	0.087

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

	x	y	z	Total
	0.674	2.590	0.000	2.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.891	1.461	0.000
y	1.461	-44.510	0.000
z	0.000	0.000	-37.517

Traceless
	x	y	z
x	5.123	1.461	0.000
y	1.461	-7.806	0.000
z	0.000	0.000	2.683

Polar
3z²-r²	5.366
x²-y²	8.619
xy	1.461
xz	0.000
yz	0.000

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

	x	y	z
x	11.743	-0.550	0.000
y	-0.550	10.146	0.000
z	0.000	0.000	8.006

<r²> (average value of r²) Å²

<r²>	229.806
(<r²>)^1/2	15.159

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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