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 HF/Def2TZVPP

	hartrees
Energy at 0K	-270.140386
Energy at 298.15K	-270.151156
HF Energy	-270.140386
Nuclear repulsion energy	237.239878

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2970	17.54
2	A'	3218	2917	59.89
3	A'	3183	2885	15.10
4	A'	3170	2873	12.74
5	A'	3153	2857	38.09
6	A'	3145	2850	13.37
7	A'	1976	1791	224.65
8	A'	1627	1474	6.09
9	A'	1608	1458	1.51
10	A'	1586	1437	20.74
11	A'	1577	1429	0.71
12	A'	1546	1401	30.50
13	A'	1537	1393	12.52
14	A'	1519	1377	12.86
15	A'	1443	1308	7.94
16	A'	1282	1162	68.44
17	A'	1215	1102	0.24
18	A'	1110	1006	0.33
19	A'	1042	944	6.99
20	A'	962	872	6.52
21	A'	886	803	0.04
22	A'	640	580	19.88
23	A'	422	382	1.44
24	A'	362	328	3.25
25	A'	186	169	5.34
26	A"	3227	2925	98.19
27	A"	3222	2921	2.38
28	A"	3193	2894	9.46
29	A"	3167	2871	9.23
30	A"	1616	1465	5.61
31	A"	1598	1448	9.88
32	A"	1435	1301	0.07
33	A"	1363	1235	0.10
34	A"	1250	1133	0.83
35	A"	1064	964	0.94
36	A"	904	820	0.06
37	A"	783	710	2.99
38	A"	520	471	1.29
39	A"	263	238	0.01
40	A"	112	101	0.11
41	A"	104	95	1.50
42	A"	20	19	0.30

Unscaled Zero Point Vibrational Energy (zpe) 32755.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 29689.4 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 HF/Def2TZVPP

A	B	C
0.28524	0.05994	0.05138

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.412	1.348	0.000
C2	-1.467	0.153	0.000
C3	0.000	0.563	0.000
C4	0.988	-0.581	0.000
C5	2.448	-0.210	0.000
O6	0.635	-1.714	0.000
H7	-3.449	1.032	0.000
H8	-2.263	1.972	0.875
H9	-2.263	1.972	-0.875
H10	-1.660	-0.473	0.862
H11	-1.660	-0.473	-0.862
H12	0.223	1.183	-0.864
H13	0.223	1.183	0.864
H14	3.066	-1.095	0.000
H15	2.682	0.389	-0.873
H16	2.682	0.389	0.873

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5237	2.5369	3.9088	5.1037	4.3200	1.0834	1.0852	1.0852	2.1502	2.1502	2.7785	2.7785	5.9977	5.2565	5.2565
C2	1.5237		1.5227	2.5616	3.9312	2.8113	2.1687	2.1703	2.1703	1.0829	1.0829	2.1592	2.1592	4.7007	4.2457	4.2457
C3	2.5369	1.5227		1.5108	2.5668	2.3639	3.4808	2.8063	2.8063	2.1379	2.1379	1.0866	1.0866	3.4848	2.8256	2.8256
C4	3.9088	2.5616	1.5108		1.5065	1.1875	4.7208	4.2252	4.2252	2.7867	2.7867	2.1070	2.1070	2.1404	2.1381	2.1381
C5	5.1037	3.9312	2.5668	1.5065		2.3560	6.0262	5.2652	5.2652	4.2055	4.2055	2.7630	2.7630	1.0792	1.0842	1.0842
O6	4.3200	2.8113	2.3639	1.1875	2.3560		4.9217	4.7705	4.7705	2.7481	2.7481	3.0510	3.0510	2.5083	3.0618	3.0618
H7	1.0834	2.1687	3.4808	4.7208	6.0262	4.9217		1.7477	1.7477	2.4920	2.4920	3.7754	3.7754	6.8529	6.2258	6.2258
H8	1.0852	2.1703	2.8063	4.2252	5.2652	4.7705	1.7477		1.7493	2.5185	3.0594	3.1352	2.6090	6.2103	5.4787	5.1923
H9	1.0852	2.1703	2.8063	4.2252	5.2652	4.7705	1.7477	1.7493		3.0594	2.5185	2.6090	3.1352	6.2103	5.1923	5.4787
H10	2.1502	1.0829	2.1379	2.7867	4.2055	2.7481	2.4920	2.5185	3.0594		1.7249	3.0441	2.5071	4.8435	4.7543	4.4261
H11	2.1502	1.0829	2.1379	2.7867	4.2055	2.7481	2.4920	3.0594	2.5185	1.7249		2.5071	3.0441	4.8435	4.4261	4.7543
H12	2.7785	2.1592	1.0866	2.1070	2.7630	3.0510	3.7754	3.1352	2.6090	3.0441	2.5071		1.7280	3.7431	2.5834	3.1133
H13	2.7785	2.1592	1.0866	2.1070	2.7630	3.0510	3.7754	2.6090	3.1352	2.5071	3.0441	1.7280		3.7431	3.1133	2.5834
H14	5.9977	4.7007	3.4848	2.1404	1.0792	2.5083	6.8529	6.2103	6.2103	4.8435	4.8435	3.7431	3.7431		1.7637	1.7637
H15	5.2565	4.2457	2.8256	2.1381	1.0842	3.0618	6.2258	5.4787	5.1923	4.7543	4.4261	2.5834	3.1133	1.7637		1.7468
H16	5.2565	4.2457	2.8256	2.1381	1.0842	3.0618	6.2258	5.1923	5.4787	4.4261	4.7543	3.1133	2.5834	1.7637	1.7468

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	112.763	C1	C2	H10	110.010
C1	C2	H11	110.010	C2	C1	H7	111.453
C2	C1	H8	111.477	C2	C1	H9	111.477
C2	C3	C4	115.226	C2	C3	H12	110.569
C2	C3	H13	110.569	C3	C2	H10	109.106
C3	C2	H11	109.106	C3	C4	C5	116.580
C3	C4	O6	121.885	C4	C3	H12	107.302
C4	C3	H13	107.302	C4	C5	H14	110.660
C4	C5	H15	110.169	C4	C5	H16	110.169
C5	C4	O6	121.535	H7	C1	H8	107.395
H7	C1	H9	107.395	H8	C1	H9	107.414
H10	C2	H11	105.589	H12	C3	H13	105.337
H14	C5	H15	109.222	H14	C5	H16	109.222
H15	C5	H16	107.328

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.179
2	C	0.015
3	C	-0.119
4	C	0.344
5	C	-0.212
6	O	-0.423
7	H	0.065
8	H	0.045
9	H	0.045
10	H	0.039
11	H	0.039
12	H	0.053
13	H	0.053
14	H	0.105
15	H	0.065
16	H	0.065

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

	x	y	z	Total
	0.760	2.871	0.000	2.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.528	1.589	0.000
y	1.589	-45.065	0.000
z	0.000	0.000	-37.214

Traceless
	x	y	z
x	5.612	1.589	0.000
y	1.589	-8.694	0.000
z	0.000	0.000	3.083

Polar
3z²-r²	6.165
x²-y²	9.538
xy	1.589
xz	0.000
yz	0.000

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

	x	y	z
x	9.961	-0.346	0.000
y	-0.346	9.027	0.000
z	0.000	0.000	7.346

<r²> (average value of r²) Å²

<r²>	227.136
(<r²>)^1/2	15.071

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-270.140385
Energy at 298.15K	-270.151155
HF Energy	-270.140385
Nuclear repulsion energy	237.234811

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2969	17.56
2	A'	3218	2917	59.96
3	A'	3183	2885	15.02
4	A'	3170	2873	12.82
5	A'	3153	2857	38.02
6	A'	3145	2850	13.36
7	A'	1976	1791	224.72
8	A'	1627	1474	6.09
9	A'	1608	1458	1.51
10	A'	1586	1437	20.74
11	A'	1577	1429	0.74
12	A'	1546	1401	30.72
13	A'	1537	1393	12.33
14	A'	1519	1377	12.81
15	A'	1443	1308	7.91
16	A'	1282	1162	68.48
17	A'	1215	1102	0.24
18	A'	1110	1006	0.32
19	A'	1042	944	6.99
20	A'	962	872	6.54
21	A'	886	803	0.04
22	A'	640	580	19.86
23	A'	422	382	1.44
24	A'	362	328	3.25
25	A'	186	169	5.34
26	A"	3227	2925	97.52
27	A"	3222	2920	2.90
28	A"	3193	2894	9.60
29	A"	3167	2871	9.23
30	A"	1616	1465	5.61
31	A"	1598	1448	9.88
32	A"	1435	1301	0.07
33	A"	1363	1235	0.10
34	A"	1250	1133	0.83
35	A"	1064	964	0.94
36	A"	904	819	0.06
37	A"	783	710	2.99
38	A"	520	471	1.29
39	A"	263	238	0.01
40	A"	112	101	0.11
41	A"	104	95	1.50
42	A"	20	18	0.30

Unscaled Zero Point Vibrational Energy (zpe) 32754.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 29689.1 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 HF/Def2TZVPP

A	B	C
0.28523	0.05994	0.05137

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.408	1.352	0.000
C2	-1.465	0.155	0.000
C3	0.000	0.569	0.000
C4	0.985	-0.576	0.000
C5	2.449	-0.226	0.000
O6	0.630	-1.711	0.000
H7	-3.442	1.033	0.000
H8	-2.256	1.975	0.876
H9	-2.256	1.975	-0.876
H10	-1.658	-0.468	0.864
H11	-1.658	-0.468	-0.864
H12	0.225	1.190	-0.864
H13	0.225	1.190	0.864
H14	3.045	-1.125	0.000
H15	2.686	0.370	-0.873
H16	2.686	0.370	0.873

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5240	2.5319	3.9026	5.1064	4.3140	1.0828	1.0849	1.0849	2.1504	2.1504	2.7755	2.7755	5.9889	5.2601	5.2601
C2	1.5240		1.5227	2.5569	3.9323	2.8054	2.1633	2.1691	2.1691	1.0825	1.0825	2.1620	2.1620	4.6881	4.2472	4.2472
C3	2.5319	1.5227		1.5107	2.5745	2.3652	3.4734	2.7988	2.7988	2.1379	2.1379	1.0873	1.0873	3.4843	2.8310	2.8310
C4	3.9026	2.5569	1.5107		1.5050	1.1883	4.7106	4.2167	4.2167	2.7823	2.7823	2.1079	2.1079	2.1317	2.1334	2.1334
C5	5.1064	3.9323	2.5745	1.5050		2.3474	6.0239	5.2674	5.2674	4.2030	4.2030	2.7742	2.7742	1.0785	1.0837	1.0837
O6	4.3140	2.8054	2.3652	1.1883	2.3474		4.9103	4.7623	4.7623	2.7429	2.7429	3.0532	3.0532	2.4848	3.0525	3.0525
H7	1.0828	2.1633	3.4734	4.7106	6.0239	4.9103		1.7495	1.7495	2.4871	2.4871	3.7708	3.7708	6.8366	6.2252	6.2252
H8	1.0849	2.1691	2.7988	4.2167	5.2674	4.7623	1.7495		1.7511	2.5155	3.0584	3.1303	2.6024	6.2029	5.4822	5.1958
H9	1.0849	2.1691	2.7988	4.2167	5.2674	4.7623	1.7495	1.7511		3.0584	2.5155	2.6024	3.1303	6.2029	5.1958	5.4822
H10	2.1504	1.0825	2.1379	2.7823	4.2030	2.7429	2.4871	2.5155	3.0584		1.7281	3.0462	2.5085	4.8260	4.7524	4.4235
H11	2.1504	1.0825	2.1379	2.7823	4.2030	2.7429	2.4871	3.0584	2.5155	1.7281		2.5085	3.0462	4.8260	4.4235	4.7524
H12	2.7755	2.1620	1.0873	2.1079	2.7742	3.0532	3.7708	3.1303	2.6024	3.0462	2.5085		1.7282	3.7491	2.5936	3.1217
H13	2.7755	2.1620	1.0873	2.1079	2.7742	3.0532	3.7708	2.6024	3.1303	2.5085	3.0462	1.7282		3.7491	3.1217	2.5936
H14	5.9889	4.6881	3.4843	2.1317	1.0785	2.4848	6.8366	6.2029	6.2029	4.8260	4.8260	3.7491	3.7491		1.7683	1.7683
H15	5.2601	4.2472	2.8310	2.1334	1.0837	3.0525	6.2252	5.4822	5.1958	4.7524	4.4235	2.5936	3.1217	1.7683		1.7463
H16	5.2601	4.2472	2.8310	2.1334	1.0837	3.0525	6.2252	5.1958	5.4822	4.4235	4.7524	3.1217	2.5936	1.7683	1.7463

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	112.407	C1	C2	H10	110.028
C1	C2	H11	110.028	C2	C1	H7	111.038
C2	C1	H8	111.380	C2	C1	H9	111.380
C2	C3	C4	114.897	C2	C3	H12	110.751
C2	C3	H13	110.751	C3	C2	H10	109.123
C3	C2	H11	109.123	C3	C4	C5	117.229
C3	C4	O6	121.941	C4	C3	H12	107.332
C4	C3	H13	107.332	C4	C5	H14	110.107
C4	C5	H15	109.931	C4	C5	H16	109.931
C5	C4	O6	120.829	H7	C1	H8	107.621
H7	C1	H9	107.621	H8	C1	H9	107.615
H10	C2	H11	105.918	H12	C3	H13	105.253
H14	C5	H15	109.735	H14	C5	H16	109.735
H15	C5	H16	107.359

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.179
2	C	0.015
3	C	-0.119
4	C	0.344
5	C	-0.212
6	O	-0.423
7	H	0.065
8	H	0.045
9	H	0.045
10	H	0.039
11	H	0.039
12	H	0.053
13	H	0.053
14	H	0.105
15	H	0.065
16	H	0.065

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

	x	y	z	Total
	0.758	2.872	0.000	2.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.529	1.588	0.000
y	1.588	-45.067	0.000
z	0.000	0.000	-37.214

Traceless
	x	y	z
x	5.612	1.588	0.000
y	1.588	-8.696	0.000
z	0.000	0.000	3.084

Polar
3z²-r²	6.168
x²-y²	9.538
xy	1.588
xz	0.000
yz	0.000

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

	x	y	z
x	9.961	-0.346	0.000
y	-0.346	9.027	0.000
z	0.000	0.000	7.346

<r²> (average value of r²) Å²

<r²>	227.154
(<r²>)^1/2	15.072

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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