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/TZVP

	hartrees
Energy at 0K	-271.712848
Energy at 298.15K
HF Energy	-271.712848
Nuclear repulsion energy	234.935039

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3055	14.83
2	A'	3048	3005	46.09
3	A'	3000	2956	21.55
4	A'	2983	2940	8.65
5	A'	2973	2930	33.43
6	A'	2953	2911	15.94
7	A'	1731	1706	148.81
8	A'	1482	1460	6.27
9	A'	1466	1444	2.59
10	A'	1441	1420	19.84
11	A'	1422	1402	4.76
12	A'	1386	1366	1.09
13	A'	1364	1345	29.77
14	A'	1353	1333	33.02
15	A'	1296	1277	19.21
16	A'	1153	1136	74.91
17	A'	1106	1090	0.16
18	A'	1027	1012	0.15
19	A'	939	925	5.51
20	A'	884	871	15.85
21	A'	798	787	3.16
22	A'	583	575	8.18
23	A'	392	386	1.18
24	A'	335	330	1.99
25	A'	169	167	4.66
26	A"	3048	3005	75.02
27	A"	3042	2998	6.31
28	A"	3022	2978	1.65
29	A"	2980	2937	8.94
30	A"	1475	1454	6.56
31	A"	1449	1428	12.06
32	A"	1305	1286	0.13
33	A"	1230	1212	0.00
34	A"	1116	1100	0.55
35	A"	957	943	0.81
36	A"	818	807	0.56
37	A"	712	702	3.46
38	A"	462	456	0.01
39	A"	239	236	0.04
40	A"	78	77	0.52
41	A"	60	59	0.55
42	A"	85i	84i	0.23

Unscaled Zero Point Vibrational Energy (zpe) 30144.4 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 29710.3 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/TZVP

A	B	C
0.27530	0.05933	0.05063

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.410	1.375	0.000
C2	-1.472	0.165	0.000
C3	0.000	0.571	0.000
C4	0.986	-0.593	0.000
C5	2.459	-0.213	0.000
O6	0.624	-1.756	0.000
H7	-3.460	1.063	0.000
H8	-2.248	2.003	0.885
H9	-2.248	2.003	-0.885
H10	-1.669	-0.467	0.874
H11	-1.669	-0.467	-0.874
H12	0.231	1.203	-0.872
H13	0.231	1.203	0.872
H14	3.080	-1.112	0.000
H15	2.693	0.398	-0.881
H16	2.693	0.398	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5310	2.5405	3.9252	5.1215	4.3593	1.0959	1.0975	1.0975	2.1695	2.1695	2.7864	2.7864	6.0266	5.2699	5.2699
C2	1.5310		1.5272	2.5726	3.9495	2.8427	2.1813	2.1833	2.1833	1.0964	1.0964	2.1770	2.1770	4.7277	4.2641	4.2641
C3	2.5405	1.5272		1.5256	2.5811	2.4085	3.4950	2.8093	2.8093	2.1508	2.1508	1.1015	1.1015	3.5094	2.8389	2.8389
C4	3.9252	2.5726	1.5256		1.5212	1.2176	4.7447	4.2414	4.2414	2.7980	2.7980	2.1346	2.1346	2.1569	2.1617	2.1617
C5	5.1215	3.9495	2.5811	1.5212		2.3975	6.0553	5.2782	5.2782	4.2271	4.2271	2.7803	2.7803	1.0919	1.0975	1.0975
O6	4.3593	2.8427	2.4085	1.2176	2.3975		4.9619	4.8128	4.8128	2.7714	2.7714	3.1093	3.1093	2.5393	3.1142	3.1142
H7	1.0959	2.1813	3.4950	4.7447	6.0553	4.9619		1.7712	1.7712	2.5126	2.5126	3.7954	3.7954	6.8920	6.2517	6.2517
H8	1.0975	2.1833	2.8093	4.2414	5.2782	4.8128	1.7712		1.7708	2.5373	3.0878	3.1428	2.6056	6.2353	5.4880	5.1960
H9	1.0975	2.1833	2.8093	4.2414	5.2782	4.8128	1.7712	1.7708		3.0878	2.5373	2.6056	3.1428	6.2353	5.1960	5.4880
H10	2.1695	1.0964	2.1508	2.7980	4.2271	2.7714	2.5126	2.5373	3.0878		1.7486	3.0735	2.5293	4.8713	4.7808	4.4470
H11	2.1695	1.0964	2.1508	2.7980	4.2271	2.7714	2.5126	3.0878	2.5373	1.7486		2.5293	3.0735	4.8713	4.4470	4.7808
H12	2.7864	2.1770	1.1015	2.1346	2.7803	3.1093	3.7954	3.1428	2.6056	3.0735	2.5293		1.7439	3.7727	2.5905	3.1277
H13	2.7864	2.1770	1.1015	2.1346	2.7803	3.1093	3.7954	2.6056	3.1428	2.5293	3.0735	1.7439		3.7727	3.1277	2.5905
H14	6.0266	4.7277	3.5094	2.1569	1.0919	2.5393	6.8920	6.2353	6.2353	4.8713	4.8713	3.7727	3.7727		1.7901	1.7901
H15	5.2699	4.2641	2.8389	2.1617	1.0975	3.1142	6.2517	5.4880	5.1960	4.7808	4.4470	2.5905	3.1277	1.7901		1.7618
H16	5.2699	4.2641	2.8389	2.1617	1.0975	3.1142	6.2517	5.1960	5.4880	4.4470	4.7808	3.1277	2.5905	1.7901	1.7618

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	112.345	C1	C2	H10	110.225
C1	C2	H11	110.225	C2	C1	H7	111.192
C2	C1	H8	111.256	C2	C1	H9	111.256
C2	C3	C4	114.857	C2	C3	H12	110.776
C2	C3	H13	110.776	C3	C2	H10	109.021
C3	C2	H11	109.021	C3	C4	C5	115.807
C3	C4	O6	122.406	C4	C3	H12	107.597
C4	C3	H13	107.597	C4	C5	H14	110.180
C4	C5	H15	110.227	C4	C5	H16	110.227
C5	C4	O6	121.787	H7	C1	H8	107.700
H7	C1	H9	107.700	H8	C1	H9	107.554
H10	C2	H11	105.780	H12	C3	H13	104.672
H14	C5	H15	109.694	H14	C5	H16	109.694
H15	C5	H16	106.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.324
2	C	-0.158
3	C	-0.193
4	C	0.134
5	C	-0.347
6	O	-0.252
7	H	0.120
8	H	0.099
9	H	0.099
10	H	0.109
11	H	0.109
12	H	0.111
13	H	0.111
14	H	0.144
15	H	0.120
16	H	0.120

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

	x	y	z	Total
	0.682	2.662	0.000	2.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.796	1.462	0.000
y	1.462	-44.667	0.000
z	0.000	0.000	-37.332

Traceless
	x	y	z
x	5.203	1.462	0.000
y	1.462	-8.103	0.000
z	0.000	0.000	2.900

Polar
3z²-r²	5.799
x²-y²	8.871
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	11.085	-0.412	0.000
y	-0.412	9.866	0.000
z	0.000	0.000	7.765

<r²> (average value of r²) Å²

<r²>	230.071
(<r²>)^1/2	15.168

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-271.712848
Energy at 298.15K
HF Energy	-271.712848
Nuclear repulsion energy	234.936358

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3055	14.83
2	A'	3048	3004	46.05
3	A'	2999	2956	21.57
4	A'	2982	2939	8.65
5	A'	2972	2930	33.39
6	A'	2953	2910	16.00
7	A'	1731	1706	148.86
8	A'	1482	1460	6.27
9	A'	1466	1444	2.58
10	A'	1441	1420	19.85
11	A'	1422	1402	4.80
12	A'	1386	1366	1.08
13	A'	1365	1345	30.06
14	A'	1353	1333	32.87
15	A'	1296	1277	19.03
16	A'	1153	1136	74.92
17	A'	1106	1091	0.17
18	A'	1027	1012	0.14
19	A'	939	925	5.48
20	A'	884	871	15.97
21	A'	799	788	3.11
22	A'	583	575	8.16
23	A'	392	387	1.18
24	A'	335	330	2.00
25	A'	169	167	4.67
26	A"	3048	3004	74.61
27	A"	3041	2998	6.84
28	A"	3022	2978	1.51
29	A"	2979	2936	8.97
30	A"	1475	1454	6.56
31	A"	1449	1428	12.05
32	A"	1305	1286	0.14
33	A"	1230	1213	0.00
34	A"	1116	1100	0.55
35	A"	957	944	0.82
36	A"	819	807	0.56
37	A"	712	702	3.46
38	A"	462	456	0.01
39	A"	239	236	0.04
40	A"	78	77	0.53
41	A"	61	60	0.55
42	A"	84i	83i	0.23

Unscaled Zero Point Vibrational Energy (zpe) 30145.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 29711.2 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/TZVP

A	B	C
0.27527	0.05933	0.05063

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.409	1.376	0.000
C2	-1.472	0.165	0.000
C3	0.000	0.570	0.000
C4	0.986	-0.594	0.000
C5	2.459	-0.214	0.000
O6	0.623	-1.756	0.000
H7	-3.460	1.065	0.000
H8	-2.247	2.004	0.885
H9	-2.247	2.004	-0.885
H10	-1.670	-0.466	0.874
H11	-1.670	-0.466	-0.874
H12	0.231	1.202	-0.872
H13	0.231	1.202	0.872
H14	3.079	-1.113	0.000
H15	2.694	0.397	-0.881
H16	2.694	0.397	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5312	2.5403	3.9250	5.1210	4.3597	1.0960	1.0975	1.0975	2.1695	2.1695	2.7857	2.7857	6.0263	5.2697	5.2697
C2	1.5312		1.5271	2.5726	3.9496	2.8431	2.1814	2.1834	2.1834	1.0964	1.0964	2.1768	2.1768	4.7277	4.2645	4.2645
C3	2.5403	1.5271		1.5251	2.5808	2.4082	3.4949	2.8090	2.8090	2.1509	2.1509	1.1016	1.1016	3.5090	2.8392	2.8392
C4	3.9250	2.5726	1.5251		1.5213	1.2176	4.7447	4.2409	4.2409	2.7986	2.7986	2.1344	2.1344	2.1569	2.1622	2.1622
C5	5.1210	3.9496	2.5808	1.5213		2.3975	6.0551	5.2774	5.2774	4.2277	4.2277	2.7801	2.7801	1.0919	1.0976	1.0976
O6	4.3597	2.8431	2.4082	1.2176	2.3975		4.9627	4.8129	4.8129	2.7723	2.7723	3.1091	3.1091	2.5390	3.1145	3.1145
H7	1.0960	2.1814	3.4949	4.7447	6.0551	4.9627		1.7712	1.7712	2.5126	2.5126	3.7948	3.7948	6.8920	6.2517	6.2517
H8	1.0975	2.1834	2.8090	4.2409	5.2774	4.8129	1.7712		1.7709	2.5373	3.0879	3.1421	2.6047	6.2345	5.4874	5.1954
H9	1.0975	2.1834	2.8090	4.2409	5.2774	4.8129	1.7712	1.7709		3.0879	2.5373	2.6047	3.1421	6.2345	5.1954	5.4874
H10	2.1695	1.0964	2.1509	2.7986	4.2277	2.7723	2.5126	2.5373	3.0879		1.7488	3.0736	2.5293	4.8719	4.7817	4.4479
H11	2.1695	1.0964	2.1509	2.7986	4.2277	2.7723	2.5126	3.0879	2.5373	1.7488		2.5293	3.0736	4.8719	4.4479	4.7817
H12	2.7857	2.1768	1.1016	2.1344	2.7801	3.1091	3.7948	3.1421	2.6047	3.0736	2.5293		1.7439	3.7724	2.5907	3.1279
H13	2.7857	2.1768	1.1016	2.1344	2.7801	3.1091	3.7948	2.6047	3.1421	2.5293	3.0736	1.7439		3.7724	3.1279	2.5907
H14	6.0263	4.7277	3.5090	2.1569	1.0919	2.5390	6.8920	6.2345	6.2345	4.8719	4.8719	3.7724	3.7724		1.7901	1.7901
H15	5.2697	4.2645	2.8392	2.1622	1.0976	3.1145	6.2517	5.4874	5.1954	4.7817	4.4479	2.5907	3.1279	1.7901		1.7617
H16	5.2697	4.2645	2.8392	2.1622	1.0976	3.1145	6.2517	5.1954	5.4874	4.4479	4.7817	3.1279	2.5907	1.7901	1.7617

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	112.327	C1	C2	H10	110.217
C1	C2	H11	110.217	C2	C1	H7	111.187
C2	C1	H8	111.251	C2	C1	H9	111.251
C2	C3	C4	114.887	C2	C3	H12	110.761
C2	C3	H13	110.761	C3	C2	H10	109.033
C3	C2	H11	109.033	C3	C4	C5	115.807
C3	C4	O6	122.416	C4	C3	H12	107.603
C4	C3	H13	107.603	C4	C5	H14	110.170
C4	C5	H15	110.251	C4	C5	H16	110.251
C5	C4	O6	121.776	H7	C1	H8	107.704
H7	C1	H9	107.704	H8	C1	H9	107.562
H10	C2	H11	105.791	H12	C3	H13	104.657
H14	C5	H15	109.684	H14	C5	H16	109.684
H15	C5	H16	106.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.324
2	C	-0.158
3	C	-0.193
4	C	0.134
5	C	-0.347
6	O	-0.252
7	H	0.120
8	H	0.099
9	H	0.099
10	H	0.109
11	H	0.109
12	H	0.111
13	H	0.111
14	H	0.144
15	H	0.120
16	H	0.120

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

	x	y	z	Total
	0.681	2.662	0.000	2.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.798	1.461	0.000
y	1.461	-44.670	0.000
z	0.000	0.000	-37.332

Traceless
	x	y	z
x	5.204	1.461	0.000
y	1.461	-8.105	0.000
z	0.000	0.000	2.901

Polar
3z²-r²	5.803
x²-y²	8.872
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	11.085	-0.412	0.000
y	-0.412	9.867	0.000
z	0.000	0.000	7.765

<r²> (average value of r²) Å²

<r²>	230.071
(<r²>)^1/2	15.168

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

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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