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

Vibrational Frequencies calculated at QCISD/cc-pVDZ

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

Geometric Data calculated at QCISD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-231.814930
Energy at 298.15K	-231.823209
Nuclear repulsion energy	175.062179

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/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	3185	3056	10.08
2	A	3163	3035	23.33
3	A	3156	3027	22.54
4	A	3141	3014	11.99
5	A	3090	2964	11.19
6	A	3073	2948	18.87
7	A	3063	2939	13.45
8	A	3050	2926	16.84
9	A	1818	1744	117.98
10	A	1498	1437	8.04
11	A	1493	1432	5.73
12	A	1479	1419	8.39
13	A	1468	1408	15.51
14	A	1458	1399	0.22
15	A	1426	1368	11.03
16	A	1408	1351	38.68
17	A	1381	1325	4.81
18	A	1287	1235	0.13
19	A	1207	1158	59.83
20	A	1135	1089	0.07
21	A	1120	1074	0.60
22	A	1016	975	3.43
23	A	956	917	6.37
24	A	953	914	2.40
25	A	780	749	1.91
26	A	760	729	2.04
27	A	592	568	11.03
28	A	476	457	0.16
29	A	402	385	4.05
30	A	252	242	4.38
31	A	221	212	0.14
32	A	116	111	0.02
33	A	33	32	0.09

Unscaled Zero Point Vibrational Energy (zpe) 24827.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 23819.5 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 QCISD/cc-pVDZ

A	B	C
0.31465	0.11906	0.09080

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.897	-0.498	-0.000
C2	0.527	0.170	-0.000
C3	-0.682	-0.767	0.000
C4	-2.018	-0.022	-0.000
O5	0.401	1.383	0.000
H6	2.686	0.270	-0.005
H7	2.007	-1.140	0.893
H8	2.004	-1.149	-0.887
H9	-2.862	-0.733	-0.003
H10	-2.105	0.625	0.890
H11	-2.102	0.628	-0.888
H12	-0.594	-1.434	-0.881
H13	-0.593	-1.432	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5244	2.5927	3.9439	2.4035	1.1010	1.1056	1.1055	4.7651	4.2506	4.2487	2.8025	2.8025
C2	1.5244		1.5292	2.5522	1.2192	2.1614	2.1689	2.1699	3.5077	2.8151	2.8128	2.1457	2.1451
C3	2.5927	1.5292		1.5299	2.4066	3.5236	2.8572	2.8539	2.1809	2.1800	2.1798	1.1086	1.1086
C4	3.9439	2.5522	1.5299		2.7971	4.7131	4.2716	4.2698	1.1042	1.1035	1.1035	2.1904	2.1902
O5	2.4035	1.2192	2.4066	2.7971		2.5420	3.1211	3.1254	3.8893	2.7647	2.7615	3.1142	3.1128
H6	1.1010	2.1614	3.5236	4.7131	2.5420		1.8044	1.8049	5.6383	4.8866	4.8824	3.7981	3.7998
H7	1.1056	2.1689	2.8572	4.2716	3.1211	1.8044		1.7805	4.9673	4.4743	4.8148	3.1614	2.6164
H8	1.1055	2.1699	2.8539	4.2698	3.1254	1.8049	1.7805		4.9631	4.8150	4.4739	2.6128	3.1556
H9	4.7651	3.5077	2.1809	1.1042	3.8893	5.6383	4.9673	4.9631		1.7931	1.7929	2.5315	2.5336
H10	4.2506	2.8151	2.1800	1.1035	2.7647	4.8866	4.4743	4.8150	1.7931		1.7780	3.1074	2.5523
H11	4.2487	2.8128	2.1798	1.1035	2.7615	4.8824	4.8148	4.4739	1.7929	1.7780		2.5545	3.1072
H12	2.8025	2.1457	1.1086	2.1904	3.1142	3.7981	3.1614	2.6128	2.5315	3.1074	2.5545		1.7635
H13	2.8025	2.1451	1.1086	2.1902	3.1128	3.7998	2.6164	3.1556	2.5336	2.5523	3.1072	1.7635

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	116.219		C1	C2	O5	121.944
C2	C1	H6	109.777		C2	C1	H7	110.096
C2	C1	H8	110.176		C2	C3	C4	113.091
C2	C3	H12	107.799		C2	C3	H13	107.752
C3	C2	O5	121.837		C3	C4	H9	110.742
C3	C4	H10	110.719		C3	C4	H11	110.702
C4	C3	H12	111.227		C4	C3	H13	111.214
H6	C1	H7	109.715		H6	C1	H8	109.769
H7	C1	H8	107.273		H9	C4	H10	108.626
H9	C4	H11	108.605		H10	C4	H11	107.344
H12	C3	H13	105.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability