CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-271.643818
Energy at 298.15K
HF Energy	-271.643818
Nuclear repulsion energy	233.066364

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3055	14.31
2	A'	3029	3004	45.04
3	A'	2979	2955	23.34
4	A'	2967	2943	7.50
5	A'	2960	2936	29.65
6	A'	2928	2904	15.83
7	A'	1727	1713	112.92
8	A'	1500	1488	3.28
9	A'	1480	1468	2.44
10	A'	1458	1447	15.27
11	A'	1443	1432	3.41
12	A'	1400	1388	0.73
13	A'	1367	1356	35.46
14	A'	1364	1353	10.90
15	A'	1295	1284	12.20
16	A'	1151	1142	82.63
17	A'	1102	1093	0.09
18	A'	1019	1011	0.18
19	A'	936	929	7.20
20	A'	876	869	12.99
21	A'	789	783	1.87
22	A'	572	567	9.39
23	A'	381	378	1.09
24	A'	329	327	2.48
25	A'	168	167	4.29
26	A"	3027	3002	76.01
27	A"	3018	2994	10.07
28	A"	3001	2977	0.01
29	A"	2950	2926	11.06
30	A"	1493	1481	4.85
31	A"	1468	1456	9.12
32	A"	1301	1290	0.13
33	A"	1229	1220	0.00
34	A"	1118	1109	1.03
35	A"	959	951	1.06
36	A"	821	814	0.57
37	A"	713	707	3.58
38	A"	459	455	0.00
39	A"	241	239	0.05
40	A"	92	91	0.13
41	A"	79	78	0.39
42	A"	31i	31i	0.52

Unscaled Zero Point Vibrational Energy (zpe) 30117.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 29873.7 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 BLYP/6-31G*

A	B	C
0.27316	0.05827	0.04981

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.453	1.359	0.000
C2	-1.484	0.159	0.000
C3	0.000	0.576	0.000
C4	1.004	-0.588	0.000
C5	2.487	-0.197	0.000
O6	0.640	-1.761	0.000
H7	-3.508	1.033	0.000
H8	-2.308	1.999	0.889
H9	-2.308	1.999	-0.889
H10	-1.677	-0.485	0.877
H11	-1.677	-0.485	-0.877
H12	0.222	1.218	-0.877
H13	0.222	1.218	0.877
H14	3.127	-1.092	0.000
H15	2.732	0.416	-0.886
H16	2.732	0.416	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5421	2.5747	3.9677	5.1787	4.3934	1.1039	1.1050	1.1050	2.1841	2.1841	2.8187	2.8187	6.0945	5.3440	5.3440
C2	1.5421		1.5421	2.5984	3.9868	2.8636	2.2040	2.2032	2.2032	1.1048	1.1048	2.1914	2.1914	4.7781	4.3162	4.3162
C3	2.5747	1.5421		1.5377	2.6040	2.4238	3.5373	2.8531	2.8531	2.1697	2.1697	1.1090	1.1090	3.5443	2.8766	2.8766
C4	3.9677	2.5984	1.5377		1.5329	1.2283	4.7943	4.2957	4.2957	2.8229	2.8229	2.1545	2.1545	2.1818	2.1859	2.1859
C5	5.1787	3.9868	2.6040	1.5329		2.4197	6.1191	5.3479	5.3479	4.2645	4.2645	2.8106	2.8106	1.1003	1.1052	1.1052
O6	4.3934	2.8636	2.4238	1.2283	2.4197		5.0012	4.8600	4.8600	2.7871	2.7871	3.1333	3.1333	2.5754	3.1465	3.1465
H7	1.1039	2.2040	3.5373	4.7943	6.1191	5.0012		1.7783	1.7783	2.5346	2.5346	3.8358	3.8358	6.9667	6.3324	6.3324
H8	1.1050	2.2032	2.8531	4.2957	5.3479	4.8600	1.7783		1.7782	2.5623	3.1121	3.1830	2.6478	6.3153	5.5731	5.2827
H9	1.1050	2.2032	2.8531	4.2957	5.3479	4.8600	1.7783	1.7782		3.1121	2.5623	2.6478	3.1830	6.3153	5.2827	5.5731
H10	2.1841	1.1048	2.1697	2.8229	4.2645	2.7871	2.5346	2.5623	3.1121		1.7544	3.0954	2.5501	4.9211	4.8331	4.4999
H11	2.1841	1.1048	2.1697	2.8229	4.2645	2.7871	2.5346	3.1121	2.5623	1.7544		2.5501	3.0954	4.9211	4.4999	4.8331
H12	2.8187	2.1914	1.1090	2.1545	2.8106	3.1333	3.8358	3.1830	2.6478	3.0954	2.5501		1.7547	3.8135	2.6350	3.1707
H13	2.8187	2.1914	1.1090	2.1545	2.8106	3.1333	3.8358	2.6478	3.1830	2.5501	3.0954	1.7547		3.8135	3.1707	2.6350
H14	6.0945	4.7781	3.5443	2.1818	1.1003	2.5754	6.9667	6.3153	6.3153	4.9211	4.9211	3.8135	3.8135		1.7929	1.7929
H15	5.3440	4.3162	2.8766	2.1859	1.1052	3.1465	6.3324	5.5731	5.2827	4.8331	4.4999	2.6350	3.1707	1.7929		1.7726
H16	5.3440	4.3162	2.8766	2.1859	1.1052	3.1465	6.3324	5.2827	5.5731	4.4999	4.8331	3.1707	2.6350	1.7929	1.7726

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	113.192	C1	C2	H10	110.108
C1	C2	H11	110.108	C2	C1	H7	111.735
C2	C1	H8	111.609	C2	C1	H9	111.609
C2	C3	C4	115.058	C2	C3	H12	110.437
C2	C3	H13	110.437	C3	C2	H10	108.993
C3	C2	H11	108.993	C3	C4	C5	116.001
C3	C4	O6	121.986	C4	C3	H12	107.884
C4	C3	H13	107.884	C4	C5	H14	110.835
C4	C5	H15	110.866	C4	C5	H16	110.866
C5	C4	O6	122.013	H7	C1	H8	107.236
H7	C1	H9	107.236	H8	C1	H9	107.146
H10	C2	H11	105.124	H12	C3	H13	104.575
H14	C5	H15	108.762	H14	C5	H16	108.762
H15	C5	H16	106.623

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.408
2	C	-0.202
3	C	-0.310
4	C	0.432
5	C	-0.486
6	O	-0.411
7	H	0.132
8	H	0.126
9	H	0.126
10	H	0.133
11	H	0.133
12	H	0.136
13	H	0.136
14	H	0.161
15	H	0.152
16	H	0.152

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

	x	y	z	Total
	0.674	2.417	0.000	2.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.487	1.381	0.000
y	1.381	-43.308	0.000
z	0.000	0.000	-36.962

Traceless
	x	y	z
x	4.648	1.381	0.000
y	1.381	-7.084	0.000
z	0.000	0.000	2.435

Polar
3z²-r²	4.870
x²-y²	7.821
xy	1.381
xz	0.000
yz	0.000

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

	x	y	z
x	9.880	-0.392	0.000
y	-0.392	8.668	0.000
z	0.000	0.000	6.800

<r²> (average value of r²) Å²

<r²>	233.150
(<r²>)^1/2	15.269

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-271.643818
Energy at 298.15K
HF Energy	-271.643818
Nuclear repulsion energy	233.066547

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3056	14.28
2	A'	3029	3005	44.94
3	A'	2979	2955	23.65
4	A'	2967	2943	7.41
5	A'	2961	2937	29.49
6	A'	2928	2904	15.85
7	A'	1727	1713	112.90
8	A'	1500	1488	3.28
9	A'	1480	1468	2.44
10	A'	1458	1447	15.29
11	A'	1443	1431	3.40
12	A'	1399	1388	0.73
13	A'	1367	1355	35.48
14	A'	1364	1353	10.87
15	A'	1295	1284	12.20
16	A'	1151	1142	82.63
17	A'	1102	1093	0.09
18	A'	1019	1011	0.18
19	A'	936	929	7.16
20	A'	876	868	13.07
21	A'	789	783	1.85
22	A'	571	567	9.38
23	A'	381	378	1.09
24	A'	329	327	2.49
25	A'	168	167	4.29
26	A"	3027	3002	76.14
27	A"	3019	2994	9.98
28	A"	3001	2977	0.00
29	A"	2950	2926	11.02
30	A"	1493	1481	4.85
31	A"	1468	1456	9.11
32	A"	1301	1290	0.13
33	A"	1229	1220	0.00
34	A"	1118	1109	1.02
35	A"	959	951	1.07
36	A"	820	814	0.57
37	A"	713	707	3.58
38	A"	459	455	0.00
39	A"	241	239	0.05
40	A"	90	90	0.15
41	A"	79	78	0.38
42	A"	32i	32i	0.51

Unscaled Zero Point Vibrational Energy (zpe) 30116.6 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 29872.7 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 BLYP/6-31G*

A	B	C
0.27315	0.05827	0.04981

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.454	1.358	0.000
C2	-1.482	0.157	0.000
C3	0.000	0.585	0.000
C4	1.001	-0.588	0.000
C5	2.491	-0.203	0.000
O6	0.638	-1.757	0.000
H7	-3.504	1.021	0.000
H8	-2.309	1.995	0.890
H9	-2.309	1.995	-0.890
H10	-1.671	-0.481	0.879
H11	-1.671	-0.481	-0.879
H12	0.222	1.224	-0.877
H13	0.222	1.224	0.877
H14	3.110	-1.111	0.000
H15	2.737	0.408	-0.886
H16	2.737	0.408	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5448	2.5727	3.9655	5.1852	4.3885	1.1026	1.1038	1.1038	2.1836	2.1836	2.8187	2.8187	6.0868	5.3509	5.3509
C2	1.5448		1.5425	2.5926	3.9889	2.8559	2.1985	2.2027	2.2027	1.1028	1.1028	2.1932	2.1932	4.7635	4.3181	4.3181
C3	2.5727	1.5425		1.5425	2.6125	2.4272	3.5307	2.8478	2.8478	2.1685	2.1685	1.1077	1.1077	3.5422	2.8822	2.8822
C4	3.9655	2.5926	1.5425		1.5383	1.2238	4.7837	4.2919	4.2919	2.8152	2.8152	2.1594	2.1594	2.1723	2.1884	2.1884
C5	5.1852	3.9889	2.6125	1.5383		2.4178	6.1181	5.3535	5.3535	4.2625	4.2625	2.8208	2.8208	1.0987	1.1040	1.1040
O6	4.3885	2.8559	2.4272	1.2238	2.4178		4.9867	4.8526	4.8526	2.7803	2.7803	3.1352	3.1352	2.5548	3.1427	3.1427
H7	1.1026	2.1985	3.5307	4.7837	6.1181	4.9867		1.7798	1.7798	2.5274	2.5274	3.8326	3.8326	6.9485	6.3330	6.3330
H8	1.1038	2.2027	2.8478	4.2919	5.3535	4.8526	1.7798		1.7799	2.5567	3.1091	3.1812	2.6452	6.3087	5.5797	5.2896
H9	1.1038	2.2027	2.8478	4.2919	5.3535	4.8526	1.7798	1.7799		3.1091	2.5567	2.6452	3.1812	6.3087	5.2896	5.5797
H10	2.1836	1.1028	2.1685	2.8152	4.2625	2.7803	2.5274	2.5567	3.1091		1.7582	3.0944	2.5477	4.9014	4.8306	4.4967
H11	2.1836	1.1028	2.1685	2.8152	4.2625	2.7803	2.5274	3.1091	2.5567	1.7582		2.5477	3.0944	4.9014	4.4967	4.8306
H12	2.8187	2.1932	1.1077	2.1594	2.8208	3.1352	3.8326	3.1812	2.6452	3.0944	2.5477		1.7544	3.8165	2.6447	3.1784
H13	2.8187	2.1932	1.1077	2.1594	2.8208	3.1352	3.8326	2.6452	3.1812	2.5477	3.0944	1.7544		3.8165	3.1784	2.6447
H14	6.0868	4.7635	3.5422	2.1723	1.0987	2.5548	6.9485	6.3087	6.3087	4.9014	4.9014	3.8165	3.8165		1.7974	1.7974
H15	5.3509	4.3181	2.8822	2.1884	1.1040	3.1427	6.3330	5.5797	5.2896	4.8306	4.4967	2.6447	3.1784	1.7974		1.7715
H16	5.3509	4.3181	2.8822	2.1884	1.1040	3.1427	6.3330	5.2896	5.5797	4.4967	4.8306	3.1784	2.6447	1.7974	1.7715

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	112.882	C1	C2	H10	110.005
C1	C2	H11	110.005	C2	C1	H7	111.188
C2	C1	H8	111.455	C2	C1	H9	111.455
C2	C3	C4	114.365	C2	C3	H12	110.623
C2	C3	H13	110.623	C3	C2	H10	108.986
C3	C2	H11	108.986	C3	C4	C5	115.990
C3	C4	O6	122.247	C4	C3	H12	108.007
C4	C3	H13	108.007	C4	C5	H14	109.805
C4	C5	H15	110.764	C4	C5	H16	110.764
C5	C4	O6	121.763	H7	C1	H8	107.536
H7	C1	H9	107.536	H8	C1	H9	107.464
H10	C2	H11	105.720	H12	C3	H13	104.724
H14	C5	H15	109.374	H14	C5	H16	109.374
H15	C5	H16	106.699

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.408
2	C	-0.202
3	C	-0.310
4	C	0.432
5	C	-0.486
6	O	-0.411
7	H	0.132
8	H	0.126
9	H	0.126
10	H	0.133
11	H	0.133
12	H	0.136
13	H	0.136
14	H	0.161
15	H	0.152
16	H	0.152

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

	x	y	z	Total
	0.673	2.417	0.000	2.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.487	1.380	0.000
y	1.380	-43.309	0.000
z	0.000	0.000	-36.961

Traceless
	x	y	z
x	4.648	1.380	0.000
y	1.380	-7.085	0.000
z	0.000	0.000	2.437

Polar
3z²-r²	4.874
x²-y²	7.822
xy	1.380
xz	0.000
yz	0.000

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

	x	y	z
x	9.880	-0.392	0.000
y	-0.392	8.668	0.000
z	0.000	0.000	6.800

<r²> (average value of r²) Å²

<r²>	233.150
(<r²>)^1/2	15.269

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

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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