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

Vibrational Frequencies calculated at QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-231.740547
Energy at 298.15K	-231.748845
Nuclear repulsion energy	175.595642

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 QCISD/6-31G*

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	3186	3034	9.70
2	A	3166	3015	22.84
3	A	3156	3005	22.86
4	A	3137	2988	12.24
5	A	3084	2937	10.81
6	A	3081	2934	19.81
7	A	3070	2923	8.49
8	A	3050	2904	14.56
9	A	1820	1733	105.11
10	A	1548	1474	9.06
11	A	1545	1471	5.85
12	A	1526	1453	10.54
13	A	1524	1452	17.85
14	A	1517	1444	0.15
15	A	1470	1400	4.90
16	A	1447	1378	48.38
17	A	1423	1355	7.49
18	A	1318	1255	0.16
19	A	1233	1174	59.81
20	A	1168	1113	0.19
21	A	1140	1086	1.48
22	A	1030	981	3.49
23	A	984	937	3.01
24	A	979	932	5.32
25	A	789	751	1.57
26	A	784	746	2.94
27	A	599	571	10.83
28	A	478	455	0.25
29	A	409	390	4.36
30	A	257	245	4.95
31	A	217	207	0.15
32	A	108	103	0.04
33	A	39	37	0.08

Unscaled Zero Point Vibrational Energy (zpe) 25140.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 23940.8 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 QCISD/6-31G*

A	B	C
0.31646	0.11975	0.09129

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.892	-0.497	0.000
C2	-0.525	0.164	0.000
C3	0.681	-0.764	-0.000
C4	2.012	-0.020	0.000
O5	-0.402	1.381	-0.000
H6	-2.669	0.271	-0.002
H7	-2.005	-1.140	-0.883
H8	-2.006	-1.136	0.885
H9	2.849	-0.728	0.001
H10	2.098	0.622	-0.883
H11	2.098	0.623	0.883
H12	0.597	-1.428	0.875
H13	0.597	-1.427	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5178	2.5862	3.9327	2.3973	1.0933	1.0979	1.0979	4.7467	4.2371	4.2368	2.7974	2.7973
C2	1.5178		1.5219	2.5441	1.2234	2.1463	2.1606	2.1605	3.4907	2.8061	2.8056	2.1351	2.1348
C3	2.5862	1.5219		1.5251	2.4029	3.5062	2.8519	2.8538	2.1690	2.1703	2.1704	1.1012	1.1012
C4	3.9327	2.5441	1.5251		2.7911	4.6902	4.2625	4.2637	1.0965	1.0951	1.0951	2.1790	2.1789
O5	2.3973	1.2234	2.4029	2.7911		2.5241	3.1150	3.1137	3.8754	2.7582	2.7575	3.1068	3.1062
H6	1.0933	2.1463	3.5062	4.6902	2.5241		1.7912	1.7912	5.6082	4.8608	4.8612	3.7848	3.7835
H7	1.0979	2.1606	2.8519	4.2625	3.1150	1.7912		1.7686	4.9512	4.4654	4.8017	3.1535	2.6178
H8	1.0979	2.1605	2.8538	4.2637	3.1137	1.7912	1.7686		4.9528	4.8030	4.4655	2.6201	3.1568
H9	4.7467	3.4907	2.1690	1.0965	3.8754	5.6082	4.9512	4.9528		1.7794	1.7794	2.5152	2.5157
H10	4.2371	2.8061	2.1703	1.0951	2.7582	4.8608	4.4654	4.8030	1.7794		1.7656	3.0893	2.5397
H11	4.2368	2.8056	2.1704	1.0951	2.7575	4.8612	4.8017	4.4655	1.7794	1.7656		2.5407	3.0892
H12	2.7974	2.1351	1.1012	2.1790	3.1068	3.7848	3.1535	2.6201	2.5152	3.0893	2.5407		1.7506
H13	2.7973	2.1348	1.1012	2.1789	3.1062	3.7835	2.6178	3.1568	2.5157	2.5397	3.0892	1.7506

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	116.603		C1	C2	O5	121.618
C2	C1	H6	109.501		C2	C1	H7	110.348
C2	C1	H8	110.343		C2	C3	C4	113.223
C2	C3	H12	107.892		C2	C3	H13	107.869
C3	C2	O5	121.779		C3	C4	H9	110.587
C3	C4	H10	110.781		C3	C4	H11	110.784
C4	C3	H12	111.105		C4	C3	H13	111.090
H6	C1	H7	109.659		H6	C1	H8	109.660
H7	C1	H8	107.301		H9	C4	H10	108.573
H9	C4	H11	108.572		H10	C4	H11	107.445
H12	C3	H13	105.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability