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

Vibrational Frequencies calculated at CCD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-231.806800
Energy at 298.15K	-231.815120
Nuclear repulsion energy	175.286878

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3195	3057	9.37
2	A	3174	3037	21.97
3	A	3168	3031	21.28
4	A	3152	3016	11.21
5	A	3101	2967	10.70
6	A	3082	2949	18.34
7	A	3073	2940	12.24
8	A	3060	2927	15.99
9	A	1868	1787	112.79
10	A	1501	1436	8.59
11	A	1495	1431	5.83
12	A	1482	1418	8.67
13	A	1472	1408	15.00
14	A	1461	1398	0.24
15	A	1431	1369	14.58
16	A	1414	1353	37.45
17	A	1385	1325	4.65
18	A	1291	1235	0.13
19	A	1211	1159	59.71
20	A	1140	1091	0.06
21	A	1124	1075	0.52
22	A	1020	976	3.53
23	A	961	920	5.48
24	A	956	915	2.41
25	A	787	753	1.83
26	A	763	730	2.02
27	A	598	572	11.85
28	A	480	459	0.12
29	A	404	386	4.00
30	A	253	242	4.34
31	A	223	214	0.12
32	A	120	114	0.02
33	A	39	37	0.08

Unscaled Zero Point Vibrational Energy (zpe) 24941.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23861.4 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 CCD/cc-pVDZ

A	B	C
0.31638	0.11912	0.09098

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.896	-0.496	0.000
C2	0.527	0.171	-0.000
C3	-0.681	-0.765	-0.000
C4	-2.017	-0.021	0.000
O5	0.401	1.378	-0.000
H6	2.685	0.272	-0.002
H7	2.006	-1.140	0.892
H8	2.005	-1.145	-0.888
H9	-2.861	-0.733	-0.002
H10	-2.104	0.625	0.890
H11	-2.103	0.628	-0.887
H12	-0.594	-1.431	-0.882
H13	-0.593	-1.431	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5234	2.5914	3.9426	2.3975	1.1006	1.1051	1.1051	4.7633	4.2492	4.2481	2.8021	2.8014
C2	1.5234		1.5279	2.5516	1.2135	2.1602	2.1683	2.1688	3.5063	2.8147	2.8128	2.1444	2.1441
C3	2.5914	1.5279		1.5296	2.4005	3.5218	2.8560	2.8542	2.1803	2.1796	2.1795	1.1082	1.1082
C4	3.9426	2.5516	1.5296		2.7939	4.7113	4.2704	4.2699	1.1036	1.1030	1.1030	2.1893	2.1893
O5	2.3975	1.2135	2.4005	2.7939		2.5374	3.1161	3.1185	3.8853	2.7635	2.7602	3.1075	3.1072
H6	1.1006	2.1602	3.5218	4.7113	2.5374		1.8035	1.8037	5.6360	4.8844	4.8818	3.7975	3.7980
H7	1.1051	2.1683	2.8560	4.2704	3.1161	1.8035		1.7797	4.9653	4.4733	4.8141	3.1605	2.6156
H8	1.1051	2.1688	2.8542	4.2699	3.1185	1.8037	1.7797		4.9631	4.8146	4.4742	2.6143	3.1561
H9	4.7633	3.5063	2.1803	1.1036	3.8853	5.6360	4.9653	4.9631		1.7920	1.7919	2.5304	2.5320
H10	4.2492	2.8147	2.1796	1.1030	2.7635	4.8844	4.4733	4.8146	1.7920		1.7775	3.1062	2.5517
H11	4.2481	2.8128	2.1795	1.1030	2.7602	4.8818	4.8141	4.4742	1.7919	1.7775		2.5533	3.1061
H12	2.8021	2.1444	1.1082	2.1893	3.1075	3.7975	3.1605	2.6143	2.5304	3.1062	2.5533		1.7626
H13	2.8014	2.1441	1.1082	2.1893	3.1072	3.7980	2.6156	3.1561	2.5320	2.5517	3.1061	1.7626

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	116.263		C1	C2	O5	121.919
C2	C1	H6	109.779		C2	C1	H7	110.149
C2	C1	H8	110.191		C2	C3	C4	113.128
C2	C3	H12	107.810		C2	C3	H13	107.788
C3	C2	O5	121.818		C3	C4	H9	110.748
C3	C4	H10	110.728		C3	C4	H11	110.717
C4	C3	H12	111.191		C4	C3	H13	111.184
H6	C1	H7	109.697		H6	C1	H8	109.725
H7	C1	H8	107.263		H9	C4	H10	108.598
H9	C4	H11	108.587		H10	C4	H11	107.359
H12	C3	H13	105.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability