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 B97D3/6-31+G**

	hartrees
Energy at 0K	-271.637106
Energy at 298.15K
HF Energy	-271.637106
Nuclear repulsion energy	234.251710

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3059	14.12
2	A'	3060	3007	48.02
3	A'	3006	2955	22.92
4	A'	2988	2936	11.39
5	A'	2977	2926	41.53
6	A'	2957	2906	18.09
7	A'	1733	1703	160.56
8	A'	1482	1457	6.04
9	A'	1467	1442	2.29
10	A'	1441	1416	21.26
11	A'	1422	1398	4.50
12	A'	1388	1364	1.66
13	A'	1367	1343	36.79
14	A'	1354	1331	30.27
15	A'	1294	1272	14.39
16	A'	1154	1134	73.19
17	A'	1106	1087	0.12
18	A'	1030	1012	0.16
19	A'	939	923	4.94
20	A'	887	872	13.45
21	A'	802	788	2.56
22	A'	579	569	8.46
23	A'	392	385	1.22
24	A'	334	328	2.07
25	A'	168	165	4.90
26	A"	3060	3007	76.55
27	A"	3054	3001	6.89
28	A"	3035	2982	2.21
29	A"	2988	2937	9.87
30	A"	1478	1453	7.51
31	A"	1452	1427	12.92
32	A"	1300	1278	0.15
33	A"	1228	1207	0.00
34	A"	1113	1094	0.41
35	A"	956	939	0.76
36	A"	816	802	0.54
37	A"	711	698	3.18
38	A"	462	454	0.01
39	A"	241	237	0.04
40	A"	82	81	0.57
41	A"	64	63	0.54
42	A"	77i	76i	0.24

Unscaled Zero Point Vibrational Energy (zpe) 30199.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 29680.3 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 B97D3/6-31+G**

A	B	C
0.27368	0.05901	0.05036

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.414	1.381	0.000
C2	-1.476	0.166	0.000
C3	0.000	0.572	0.000
C4	0.989	-0.592	0.000
C5	2.466	-0.217	0.000
O6	0.623	-1.762	0.000
H7	-3.468	1.069	0.000
H8	-2.252	2.011	0.888
H9	-2.252	2.011	-0.888
H10	-1.674	-0.467	0.877
H11	-1.674	-0.467	-0.877
H12	0.232	1.206	-0.874
H13	0.232	1.206	0.874
H14	3.085	-1.120	0.000
H15	2.703	0.395	-0.883
H16	2.703	0.395	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5349	2.5462	3.9341	5.1353	4.3707	1.0988	1.1004	1.1004	2.1753	2.1753	2.7923	2.7923	6.0412	5.2855	5.2855
C2	1.5349		1.5313	2.5794	3.9608	2.8503	2.1868	2.1890	2.1890	1.0993	1.0993	2.1828	2.1828	4.7390	4.2774	4.2774
C3	2.5462	1.5313		1.5281	2.5892	2.4162	3.5034	2.8155	2.8155	2.1563	2.1563	1.1045	1.1045	3.5186	2.8488	2.8488
C4	3.9341	2.5794	1.5281		1.5238	1.2257	4.7566	4.2504	4.2504	2.8060	2.8060	2.1386	2.1386	2.1612	2.1659	2.1659
C5	5.1353	3.9608	2.5892	1.5238		2.4049	6.0717	5.2922	5.2922	4.2386	4.2386	2.7897	2.7897	1.0946	1.1002	1.1002
O6	4.3707	2.8503	2.4162	1.2257	2.4049		4.9750	4.8253	4.8253	2.7785	2.7785	3.1192	3.1192	2.5442	3.1238	3.1238
H7	1.0988	2.1868	3.5034	4.7566	6.0717	4.9750		1.7757	1.7757	2.5196	2.5196	3.8042	3.8042	6.9087	6.2699	6.2699
H8	1.1004	2.1890	2.8155	4.2504	5.2922	4.8253	1.7757		1.7755	2.5439	3.0961	3.1495	2.6106	6.2504	5.5039	5.2112
H9	1.1004	2.1890	2.8155	4.2504	5.2922	4.8253	1.7757	1.7755		3.0961	2.5439	2.6106	3.1495	6.2504	5.2112	5.5039
H10	2.1753	1.0993	2.1563	2.8060	4.2386	2.7785	2.5196	2.5439	3.0961		1.7541	3.0817	2.5357	4.8823	4.7949	4.4602
H11	2.1753	1.0993	2.1563	2.8060	4.2386	2.7785	2.5196	3.0961	2.5439	1.7541		2.5357	3.0817	4.8823	4.4602	4.7949
H12	2.7923	2.1828	1.1045	2.1386	2.7897	3.1192	3.8042	3.1495	2.6106	3.0817	2.5357		1.7483	3.7837	2.6007	3.1387
H13	2.7923	2.1828	1.1045	2.1386	2.7897	3.1192	3.8042	2.6106	3.1495	2.5357	3.0817	1.7483		3.7837	3.1387	2.6007
H14	6.0412	4.7390	3.5186	2.1612	1.0946	2.5442	6.9087	6.2504	6.2504	4.8823	4.8823	3.7837	3.7837		1.7947	1.7947
H15	5.2855	4.2774	2.8488	2.1659	1.1002	3.1238	6.2699	5.5039	5.2112	4.7949	4.4602	2.6007	3.1387	1.7947		1.7659
H16	5.2855	4.2774	2.8488	2.1659	1.1002	3.1238	6.2699	5.2112	5.5039	4.4602	4.7949	3.1387	2.6007	1.7947	1.7659

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	112.696	C1	C2	H10	110.230
C1	C2	H11	110.230	C2	C1	H7	111.688
C2	C1	H8	111.461	C2	C1	H9	111.461
C2	C3	C4	115.439	C2	C3	H12	110.443
C2	C3	H13	110.443	C3	C2	H10	109.034
C3	C2	H11	109.034	C3	C4	C5	115.720
C3	C4	O6	122.272	C4	C3	H12	107.597
C4	C3	H13	107.597	C4	C5	H14	111.010
C4	C5	H15	110.493	C4	C5	H16	110.493
C5	C4	O6	122.008	H7	C1	H8	107.361
H7	C1	H9	107.361	H8	C1	H9	107.267
H10	C2	H11	105.344	H12	C3	H13	104.725
H14	C5	H15	108.976	H14	C5	H16	108.976
H15	C5	H16	106.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.617
2	C	-0.170
3	C	-0.268
4	C	0.377
5	C	-0.580
6	O	-0.383
7	H	0.157
8	H	0.149
9	H	0.149
10	H	0.166
11	H	0.166
12	H	0.163
13	H	0.163
14	H	0.188
15	H	0.169
16	H	0.169

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

	x	y	z	Total
	0.700	2.774	0.000	2.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.828	1.542	0.000
y	1.542	-45.081	0.000
z	0.000	0.000	-37.496

Traceless
	x	y	z
x	5.460	1.542	0.000
y	1.542	-8.418	0.000
z	0.000	0.000	2.958

Polar
3z²-r²	5.916
x²-y²	9.253
xy	1.542
xz	0.000
yz	0.000

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

	x	y	z
x	11.148	-0.403	0.000
y	-0.403	10.117	0.000
z	0.000	0.000	7.657

<r²> (average value of r²) Å²

<r²>	231.306
(<r²>)^1/2	15.209

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-271.637106
Energy at 298.15K
HF Energy	-271.637106
Nuclear repulsion energy	234.260535

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3059	14.10
2	A'	3060	3007	47.98
3	A'	3006	2954	22.94
4	A'	2987	2936	11.37
5	A'	2977	2926	41.49
6	A'	2956	2905	18.16
7	A'	1732	1703	160.37
8	A'	1482	1457	6.04
9	A'	1467	1442	2.29
10	A'	1441	1416	21.31
11	A'	1422	1398	4.54
12	A'	1388	1364	1.65
13	A'	1367	1344	37.19
14	A'	1354	1331	30.12
15	A'	1294	1272	14.29
16	A'	1154	1134	73.07
17	A'	1106	1087	0.12
18	A'	1030	1012	0.16
19	A'	939	923	4.90
20	A'	887	872	13.47
21	A'	802	788	2.51
22	A'	579	569	8.46
23	A'	392	385	1.23
24	A'	334	329	2.07
25	A'	168	165	4.90
26	A"	3060	3007	76.30
27	A"	3053	3001	7.28
28	A"	3035	2982	2.04
29	A"	2988	2936	9.90
30	A"	1478	1453	7.51
31	A"	1452	1427	12.90
32	A"	1300	1278	0.15
33	A"	1228	1207	0.00
34	A"	1113	1094	0.41
35	A"	956	939	0.76
36	A"	817	802	0.54
37	A"	711	699	3.17
38	A"	462	454	0.01
39	A"	241	237	0.04
40	A"	82	81	0.59
41	A"	65	64	0.53
42	A"	76i	75i	0.23

Unscaled Zero Point Vibrational Energy (zpe) 30200.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 29681.0 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 B97D3/6-31+G**

A	B	C
0.27371	0.05902	0.05036

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.414	1.381	0.000
C2	-1.476	0.166	0.000
C3	0.000	0.572	0.000
C4	0.989	-0.592	0.000
C5	2.466	-0.218	0.000
O6	0.622	-1.762	0.000
H7	-3.468	1.070	0.000
H8	-2.251	2.011	0.888
H9	-2.251	2.011	-0.888
H10	-1.674	-0.467	0.877
H11	-1.674	-0.467	-0.877
H12	0.232	1.206	-0.874
H13	0.232	1.206	0.874
H14	3.084	-1.121	0.000
H15	2.703	0.394	-0.883
H16	2.703	0.394	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5350	2.5459	3.9336	5.1349	4.3705	1.0988	1.1004	1.1004	2.1754	2.1754	2.7917	2.7917	6.0405	5.2858	5.2858
C2	1.5350		1.5313	2.5791	3.9607	2.8500	2.1868	2.1890	2.1890	1.0993	1.0993	2.1827	2.1827	4.7384	4.2781	4.2781
C3	2.5459	1.5313		1.5275	2.5891	2.4158	3.5032	2.8152	2.8152	2.1564	2.1564	1.1046	1.1046	3.5181	2.8494	2.8494
C4	3.9336	2.5791	1.5275		1.5238	1.2258	4.7562	4.2497	4.2497	2.8061	2.8061	2.1383	2.1383	2.1608	2.1663	2.1663
C5	5.1349	3.9607	2.5891	1.5238		2.4047	6.0714	5.2917	5.2917	4.2388	4.2388	2.7898	2.7898	1.0946	1.1003	1.1003
O6	4.3705	2.8500	2.4158	1.2258	2.4047		4.9749	4.8249	4.8249	2.7786	2.7786	3.1191	3.1191	2.5435	3.1240	3.1240
H7	1.0988	2.1868	3.5032	4.7562	6.0714	4.9749		1.7758	1.7758	2.5196	2.5196	3.8036	3.8036	6.9081	6.2703	6.2703
H8	1.1004	2.1890	2.8152	4.2497	5.2917	4.8249	1.7758		1.7756	2.5439	3.0961	3.1488	2.6098	6.2496	5.5040	5.2114
H9	1.1004	2.1890	2.8152	4.2497	5.2917	4.8249	1.7758	1.7756		3.0961	2.5439	2.6098	3.1488	6.2496	5.2114	5.5040
H10	2.1754	1.0993	2.1564	2.8061	4.2388	2.7786	2.5196	2.5439	3.0961		1.7542	3.0817	2.5357	4.8819	4.7957	4.4611
H11	2.1754	1.0993	2.1564	2.8061	4.2388	2.7786	2.5196	3.0961	2.5439	1.7542		2.5357	3.0817	4.8819	4.4611	4.7957
H12	2.7917	2.1827	1.1046	2.1383	2.7898	3.1191	3.8036	3.1488	2.6098	3.0817	2.5357		1.7483	3.7836	2.6017	3.1394
H13	2.7917	2.1827	1.1046	2.1383	2.7898	3.1191	3.8036	2.6098	3.1488	2.5357	3.0817	1.7483		3.7836	3.1394	2.6017
H14	6.0405	4.7384	3.5181	2.1608	1.0946	2.5435	6.9081	6.2496	6.2496	4.8819	4.8819	3.7836	3.7836		1.7946	1.7946
H15	5.2858	4.2781	2.8494	2.1663	1.1003	3.1240	6.2703	5.5040	5.2114	4.7957	4.4611	2.6017	3.1394	1.7946		1.7659
H16	5.2858	4.2781	2.8494	2.1663	1.1003	3.1240	6.2703	5.2114	5.5040	4.4611	4.7957	3.1394	2.6017	1.7946	1.7659

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	112.462	C1	C2	H10	110.234
C1	C2	H11	110.234	C2	C1	H7	111.283
C2	C1	H8	111.295	C2	C1	H9	111.295
C2	C3	C4	115.130	C2	C3	H12	110.663
C2	C3	H13	110.663	C3	C2	H10	108.979
C3	C2	H11	108.979	C3	C4	C5	116.454
C3	C4	O6	122.175	C4	C3	H12	107.600
C4	C3	H13	107.600	C4	C5	H14	110.159
C4	C5	H15	110.244	C4	C5	H16	110.244
C5	C4	O6	121.371	H7	C1	H8	107.623
H7	C1	H9	107.623	H8	C1	H9	107.529
H10	C2	H11	105.719	H12	C3	H13	104.592
H14	C5	H15	109.656	H14	C5	H16	109.656
H15	C5	H16	106.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.616
2	C	-0.170
3	C	-0.268
4	C	0.377
5	C	-0.580
6	O	-0.383
7	H	0.157
8	H	0.149
9	H	0.149
10	H	0.166
11	H	0.166
12	H	0.163
13	H	0.163
14	H	0.189
15	H	0.169
16	H	0.169

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

	x	y	z	Total
	0.700	2.775	0.000	2.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.828	1.542	0.000
y	1.542	-45.082	0.000
z	0.000	0.000	-37.496

Traceless
	x	y	z
x	5.461	1.542	0.000
y	1.542	-8.419	0.000
z	0.000	0.000	2.958

Polar
3z²-r²	5.916
x²-y²	9.254
xy	1.542
xz	0.000
yz	0.000

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

	x	y	z
x	11.147	-0.402	0.000
y	-0.402	10.117	0.000
z	0.000	0.000	7.658

<r²> (average value of r²) Å²

<r²>	231.285
(<r²>)^1/2	15.208

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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