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 B97D3/TZVP

	hartrees
Energy at 0K	-232.411878
Energy at 298.15K
HF Energy	-232.411878
Nuclear repulsion energy	175.355182

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	3054	14.11
2	A'	3065	3021	24.87
3	A'	2996	2953	27.30
4	A'	2983	2940	11.48
5	A'	2962	2919	18.76
6	A'	1733	1708	146.94
7	A'	1475	1454	7.66
8	A'	1442	1421	20.92
9	A'	1423	1403	5.45
10	A'	1389	1369	6.47
11	A'	1352	1333	39.08
12	A'	1336	1317	18.34
13	A'	1158	1141	78.10
14	A'	1085	1070	1.33
15	A'	984	970	2.71
16	A'	913	900	18.34
17	A'	737	727	4.97
18	A'	577	569	5.13
19	A'	401	395	3.35
20	A'	247	244	4.89
21	A"	3072	3027	28.28
22	A"	3042	2999	13.09
23	A"	2989	2946	9.77
24	A"	1470	1448	7.58
25	A"	1450	1430	11.18
26	A"	1259	1241	0.10
27	A"	1106	1090	0.08
28	A"	930	916	3.39
29	A"	739	728	2.73
30	A"	461	454	0.00
31	A"	206	203	0.18
32	A"	84	83	0.03
33	A"	75i	74i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 24043.8 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 23697.5 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
0.31498	0.11891	0.09065

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	1.078	1.631	0.000
C2	0.000	0.558	0.000
C3	0.498	-0.885	0.000
C4	-0.612	-1.932	0.000
O5	-1.185	0.837	0.000
H6	0.622	2.623	0.000
H7	1.723	1.521	0.881
H8	1.723	1.521	-0.881
H9	-0.190	-2.942	0.000
H10	-1.252	-1.822	0.881
H11	-1.252	-1.822	-0.881
H12	1.159	-1.005	-0.872
H13	1.159	-1.005	0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5215	2.5826	3.9435	2.3984	1.0920	1.0976	1.0976	4.7463	4.2580	4.2580	2.7784	2.7784
C2	1.5215		1.5266	2.5635	1.2174	2.1571	2.1620	2.1620	3.5054	2.8296	2.8296	2.1324	2.1324
C3	2.5826	1.5266		1.5255	2.4081	3.5108	2.8406	2.8406	2.1692	2.1716	2.1716	1.1008	1.1008
C4	3.9435	2.5635	1.5255		2.8273	4.7191	4.2605	4.2605	1.0955	1.0944	1.0944	2.1805	2.1805
O5	2.3984	1.2174	2.4081	2.8273		2.5407	3.1147	3.1147	3.9083	2.8022	2.8022	3.1062	3.1062
H6	1.0920	2.1571	3.5108	4.7191	2.5407		1.7900	1.7900	5.6247	4.9039	4.9039	3.7705	3.7705
H7	1.0976	2.1620	2.8406	4.2605	3.1147	1.7900		1.7625	4.9357	4.4752	4.8098	3.1268	2.5889
H8	1.0976	2.1620	2.8406	4.2605	3.1147	1.7900	1.7625		4.9357	4.8098	4.4752	2.5889	3.1268
H9	4.7463	3.5054	2.1692	1.0955	3.9083	5.6247	4.9357	4.9357		1.7774	1.7774	2.5163	2.5163
H10	4.2580	2.8296	2.1716	1.0944	2.8022	4.9039	4.4752	4.8098	1.7774		1.7626	3.0906	2.5450
H11	4.2580	2.8296	2.1716	1.0944	2.8022	4.9039	4.8098	4.4752	1.7774	1.7626		2.5450	3.0906
H12	2.7784	2.1324	1.1008	2.1805	3.1062	3.7705	3.1268	2.5889	2.5163	3.0906	2.5450		1.7445
H13	2.7784	2.1324	1.1008	2.1805	3.1062	3.7705	2.5889	3.1268	2.5163	2.5450	3.0906	1.7445

picture of 2-Butanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.832	C1	C2	O5	121.861
C2	C1	H6	110.172	C2	C1	H7	110.222
C2	C1	H8	110.222	C2	C3	C4	114.259
C2	C3	H12	107.395	C2	C3	H13	107.395
C3	C2	O5	122.308	C3	C4	H9	110.636
C3	C4	H10	110.895	C3	C4	H11	110.895
C4	C3	H12	111.219	C4	C3	H13	111.219
H6	C1	H7	109.674	H6	C1	H8	109.674
H7	C1	H8	106.816	H9	C4	H10	108.517
H9	C4	H11	108.517	H10	C4	H11	107.270
H12	C3	H13	104.821

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.339
2	C	0.122
3	C	-0.162
4	C	-0.314
5	O	-0.254
6	H	0.143
7	H	0.120
8	H	0.120
9	H	0.109
10	H	0.115
11	H	0.115
12	H	0.113
13	H	0.113

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

	x	y	z	Total
	2.744	-0.729	0.000	2.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.345	2.487	0.000
y	2.487	-31.570	0.000
z	0.000	0.000	-30.746

Traceless
	x	y	z
x	-3.187	2.487	0.000
y	2.487	0.976	0.000
z	0.000	0.000	2.212

Polar
3z²-r²	4.423
x²-y²	-2.775
xy	2.487
xz	0.000
yz	0.000

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

	x	y	z
x	8.354	0.370	0.000
y	0.370	8.598	0.000
z	0.000	0.000	6.250

<r²> (average value of r²) Å²

<r²>	138.234
(<r²>)^1/2	11.757

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-232.411897
Energy at 298.15K
HF Energy	-232.411897
Nuclear repulsion energy	175.375706

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	14.05
2	A	3073	3029	28.07
3	A	3066	3022	24.77
4	A	3043	2999	13.17
5	A	2997	2954	27.44
6	A	2989	2946	9.83
7	A	2983	2941	11.34
8	A	2962	2920	18.68
9	A	1733	1708	146.89
10	A	1476	1455	7.74
11	A	1470	1448	7.63
12	A	1451	1430	11.16
13	A	1442	1422	21.73
14	A	1425	1404	4.42
15	A	1391	1371	6.50
16	A	1355	1335	38.75
17	A	1338	1319	19.05
18	A	1263	1245	0.09
19	A	1158	1142	77.85
20	A	1107	1091	0.07
21	A	1085	1070	1.33
22	A	984	970	2.67
23	A	933	919	3.41
24	A	913	900	18.46
25	A	742	731	2.66
26	A	739	728	4.93
27	A	578	570	5.20
28	A	462	456	0.00
29	A	400	395	3.36
30	A	248	245	4.92
31	A	205	203	0.17
32	A	85	84	0.05
33	A	68i	67i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 24064.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 23717.6 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
0.31518	0.11893	0.09068

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.887	-0.513	0.000
C2	-0.530	0.174	0.000
C3	0.685	-0.750	-0.000
C4	2.026	-0.023	0.000
O5	-0.423	1.387	-0.000
H6	-2.685	0.232	-0.001
H7	-1.986	-1.160	-0.881
H8	-1.986	-1.159	0.881
H9	2.853	-0.741	-0.000
H10	2.122	0.618	-0.881
H11	2.122	0.618	0.881
H12	0.593	-1.416	0.872
H13	0.593	-1.416	-0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5212	2.5826	3.9433	2.3979	1.0919	1.0976	1.0976	4.7457	4.2577	4.2577	2.7793	2.7794
C2	1.5212		1.5261	2.5631	1.2173	2.1565	2.1623	2.1623	3.5045	2.8294	2.8294	2.1325	2.1325
C3	2.5826	1.5261		1.5255	2.4073	3.5103	2.8413	2.8419	2.1686	2.1716	2.1716	1.1008	1.1008
C4	3.9433	2.5631	1.5255		2.8262	4.7181	4.2613	4.2616	1.0954	1.0943	1.0943	2.1802	2.1802
O5	2.3979	1.2173	2.4073	2.8262		2.5396	3.1150	3.1146	3.9070	2.8011	2.8014	3.1061	3.1059
H6	1.0919	2.1565	3.5103	4.7181	2.5396		1.7898	1.7897	5.6235	4.9027	4.9029	3.7713	3.7711
H7	1.0976	2.1623	2.8413	4.2613	3.1150	1.7898		1.7620	4.9361	4.4762	4.8104	3.1279	2.5909
H8	1.0976	2.1623	2.8419	4.2616	3.1146	1.7897	1.7620		4.9365	4.8106	4.4760	2.5914	3.1290
H9	4.7457	3.5045	2.1686	1.0954	3.9070	5.6235	4.9361	4.9365		1.7774	1.7774	2.5151	2.5151
H10	4.2577	2.8294	2.1716	1.0943	2.8011	4.9027	4.4762	4.8106	1.7774		1.7626	3.0904	2.5448
H11	4.2577	2.8294	2.1716	1.0943	2.8014	4.9029	4.8104	4.4760	1.7774	1.7626		2.5448	3.0904
H12	2.7793	2.1325	1.1008	2.1802	3.1061	3.7713	3.1279	2.5914	2.5151	3.0904	2.5448		1.7442
H13	2.7794	2.1325	1.1008	2.1802	3.1059	3.7711	2.5909	3.1290	2.5151	2.5448	3.0904	1.7442

picture of 2-Butanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.881	C1	C2	O5	121.842
C2	C1	H6	110.150	C2	C1	H7	110.273
C2	C1	H8	110.267	C2	C3	C4	114.257
C2	C3	H12	107.439	C2	C3	H13	107.438
C3	C2	O5	122.278	C3	C4	H9	110.597
C3	C4	H10	110.900	C3	C4	H11	110.900
C4	C3	H12	111.193	C4	C3	H13	111.193
H6	C1	H7	109.660	H6	C1	H8	109.657
H7	C1	H8	106.774	H9	C4	H10	108.526
H9	C4	H11	108.526	H10	C4	H11	107.283
H12	C3	H13	104.790

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.339
2	C	0.122
3	C	-0.162
4	C	-0.314
5	O	-0.254
6	H	0.143
7	H	0.120
8	H	0.120
9	H	0.109
10	H	0.115
11	H	0.115
12	H	0.113
13	H	0.113

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

	x	y	z	Total
	-0.168	-2.835	0.000	2.840
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.361	1.173	-0.001
y	1.173	-35.547	0.001
z	-0.001	0.001	-30.747

Traceless
	x	y	z
x	2.786	1.173	-0.001
y	1.173	-4.993	0.001
z	-0.001	0.001	2.207

Polar
3z²-r²	4.414
x²-y²	5.186
xy	1.173
xz	-0.001
yz	0.001

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

	x	y	z
x	8.792	0.225	-0.000
y	0.225	8.157	-0.000
z	-0.000	-0.000	6.249

<r²> (average value of r²) Å²

<r²>	138.207
(<r²>)^1/2	11.756

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)

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 CH3COCH2CH3 (2-Butanone)

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)