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

Vibrational Frequencies calculated at MP2/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-231.804379
Energy at 298.15K	-231.812605
Nuclear repulsion energy	175.128551

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 MP2/aug-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	3196	3065	7.99
2	A	3175	3045	18.45
3	A	3169	3039	18.47
4	A	3148	3019	7.96
5	A	3097	2970	7.34
6	A	3077	2951	21.11
7	A	3063	2938	8.91
8	A	3051	2926	14.69
9	A	1729	1658	104.60
10	A	1488	1427	7.82
11	A	1484	1423	7.33
12	A	1469	1409	8.78
13	A	1456	1396	20.24
14	A	1441	1382	3.86
15	A	1400	1342	7.90
16	A	1387	1330	50.32
17	A	1358	1302	6.01
18	A	1276	1223	0.11
19	A	1195	1146	50.59
20	A	1117	1071	0.04
21	A	1111	1065	0.54
22	A	1010	969	3.68
23	A	947	909	5.19
24	A	939	901	3.34
25	A	777	745	3.08
26	A	747	717	1.98
27	A	584	560	8.80
28	A	467	448	0.26
29	A	399	383	3.68
30	A	247	237	4.94
31	A	214	205	0.16
32	A	109	105	0.21
33	A	34	32	0.06

Unscaled Zero Point Vibrational Energy (zpe) 24681.3 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 23669.3 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 MP2/aug-cc-pVDZ

A	B	C
0.31341	0.11944	0.09094

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.891	-0.503	0.020
C2	0.527	0.164	-0.012
C3	-0.681	-0.762	-0.035
C4	-2.016	-0.022	0.028
O5	0.406	1.389	-0.013
H6	2.680	0.254	-0.073
H7	2.011	-1.047	0.972
H8	1.976	-1.243	-0.792
H9	-2.855	-0.735	0.002
H10	-2.089	0.571	0.952
H11	-2.117	0.671	-0.819
H12	-0.606	-1.374	-0.953
H13	-0.574	-1.475	0.803

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5185	2.5858	3.9369	2.4053	1.0975	1.1029	1.1021	4.7514	4.2263	4.2596	2.8179	2.7627
C2	1.5185		1.5226	2.5508	1.2310	2.1559	2.1528	2.1654	3.4994	2.8175	2.8106	2.1297	2.1359
C3	2.5858	1.5226		1.5279	2.4105	3.5119	2.8880	2.8046	2.1741	2.1754	2.1749	1.1057	1.1053
C4	3.9369	2.5508	1.5279		2.8041	4.7061	4.2612	4.2550	1.1005	1.0999	1.0995	2.1862	2.1890
O5	2.4053	1.2310	2.4105	2.8041		2.5425	3.0789	3.1624	3.8916	2.7978	2.7439	3.0890	3.1352
H6	1.0975	2.1559	3.5119	4.7061	2.5425		1.7980	1.8040	5.6232	4.8885	4.8727	3.7715	3.7875
H7	1.1029	2.1528	2.8880	4.2612	3.0789	1.7980		1.7750	4.9709	4.4073	4.8161	3.2647	2.6250
H8	1.1021	2.1654	2.8046	4.2550	3.1624	1.8040	1.7750		4.9220	4.7809	4.5187	2.5904	3.0163
H9	4.7514	3.4994	2.1741	1.1005	3.8916	5.6232	4.9709	4.9220		1.7870	1.7876	2.5252	2.5283
H10	4.2263	2.8175	2.1754	1.0999	2.7978	4.8885	4.4073	4.7809	1.7870		1.7738	3.0999	2.5502
H11	4.2596	2.8106	2.1749	1.0995	2.7439	4.8727	4.8161	4.5187	1.7876	1.7738		2.5463	3.1012
H12	2.8179	2.1297	1.1057	2.1862	3.0890	3.7715	3.2647	2.5904	2.5252	3.0999	2.5463		1.7588
H13	2.7627	2.1359	1.1053	2.1890	3.1352	3.7875	2.6250	3.0163	2.5283	2.5502	3.1012	1.7588

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	116.481		C1	C2	O5	121.697
C2	C1	H6	109.958		C2	C1	H7	109.396
C2	C1	H8	110.431		C2	C3	C4	113.477
C2	C3	H12	107.179		C2	C3	H13	107.674
C3	C2	O5	121.821		C3	C4	H9	110.556
C3	C4	H10	110.701		C3	C4	H11	110.685
C4	C3	H12	111.210		C4	C3	H13	111.463
H6	C1	H7	109.592		H6	C1	H8	110.199
H7	C1	H8	107.217		H9	C4	H10	108.608
H9	C4	H11	108.689		H10	C4	H11	107.512
H12	C3	H13	105.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability