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

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-231.430698
Energy at 298.15K	-231.439019
Nuclear repulsion energy	173.498074

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	3126	3012	12.41
2	A	3106	2993	29.00
3	A	3094	2982	26.73
4	A	3078	2966	15.34
5	A	3023	2913	21.82
6	A	3022	2912	12.23
7	A	3013	2903	10.91
8	A	2991	2882	16.15
9	A	1678	1617	61.25
10	A	1549	1493	9.03
11	A	1547	1490	5.44
12	A	1531	1475	12.15
13	A	1529	1474	24.56
14	A	1526	1470	0.27
15	A	1475	1422	6.65
16	A	1452	1399	22.04
17	A	1408	1357	20.01
18	A	1316	1268	0.34
19	A	1233	1188	64.75
20	A	1177	1134	0.06
21	A	1128	1087	3.93
22	A	1027	990	1.81
23	A	1005	969	2.79
24	A	979	944	6.65
25	A	800	771	3.33
26	A	770	742	1.04
27	A	592	570	10.37
28	A	477	460	0.24
29	A	408	394	4.20
30	A	256	247	5.25
31	A	203	195	0.15
32	A	110	106	0.01
33	A	54	52	0.12

Unscaled Zero Point Vibrational Energy (zpe) 24840.9 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 23936.6 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 QCISD/6-31G

A	B	C
0.30780	0.11716	0.08913

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	1.911	-0.506	-0.000
C2	0.533	0.153	0.000
C3	-0.688	-0.774	0.001
C4	-2.036	-0.019	-0.000
O5	0.409	1.405	0.000
H6	2.685	0.275	-0.001
H7	2.034	-1.145	0.891
H8	2.033	-1.146	-0.891
H9	-2.875	-0.733	-0.002
H10	-2.123	0.626	0.888
H11	-2.121	0.627	-0.888
H12	-0.612	-1.439	-0.882
H13	-0.613	-1.437	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5281	2.6133	3.9768	2.4307	1.0990	1.1038	1.1037	4.7921	4.2828	4.2812	2.8313	2.8320
C2	1.5281		1.5331	2.5739	1.2577	2.1562	2.1757	2.1759	3.5213	2.8394	2.8379	2.1504	2.1503
C3	2.6133	1.5331		1.5448	2.4396	3.5327	2.8878	2.8878	2.1876	2.1922	2.1921	1.1074	1.1074
C4	3.9768	2.5739	1.5448		2.8286	4.7300	4.3155	4.3151	1.1025	1.1011	1.1011	2.1955	2.1955
O5	2.4307	1.2577	2.4396	2.8286		2.5418	3.1525	3.1528	3.9186	2.7934	2.7917	3.1479	3.1470
H6	1.0990	2.1562	3.5327	4.7300	2.5418		1.7986	1.7988	5.6512	4.9020	4.9001	3.8193	3.8197
H7	1.1038	2.1757	2.8878	4.3155	3.1525	1.7986		1.7820	5.0067	4.5181	4.8545	3.1984	2.6625
H8	1.1037	2.1759	2.8878	4.3151	3.1528	1.7988	1.7820		5.0057	4.8556	4.5164	2.6618	3.1995
H9	4.7921	3.5213	2.1876	1.1025	3.9186	5.6512	5.0067	5.0057		1.7902	1.7901	2.5288	2.5300
H10	4.2828	2.8394	2.1922	1.1011	2.7934	4.9020	4.5181	4.8556	1.7902		1.7765	3.1109	2.5570
H11	4.2812	2.8379	2.1921	1.1011	2.7917	4.9001	4.8545	4.5164	1.7901	1.7765		2.5581	3.1108
H12	2.8313	2.1504	1.1074	2.1955	3.1479	3.8193	3.1984	2.6618	2.5288	3.1109	2.5581		1.7655
H13	2.8320	2.1503	1.1074	2.1955	3.1470	3.8197	2.6625	3.1995	2.5300	2.5570	3.1108	1.7655

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	117.224		C1	C2	O5	121.201
C2	C1	H6	109.224		C2	C1	H7	110.475
C2	C1	H8	110.492		C2	C3	C4	113.494
C2	C3	H12	107.974		C2	C3	H13	107.960
C3	C2	O5	121.575		C3	C4	H9	110.339
C3	C4	H10	110.781		C3	C4	H11	110.771
C4	C3	H12	110.673		C4	C3	H13	110.670
H6	C1	H7	109.475		H6	C1	H8	109.493
H7	C1	H8	107.657		H9	C4	H10	108.663
H9	C4	H11	108.651		H10	C4	H11	107.549
H12	C3	H13	105.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability