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

Vibrational Frequencies calculated at MP2/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-43.025306
Energy at 298.15K	-43.033604
Nuclear repulsion energy	98.105867

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/CEP-121G*

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	3201	3050	11.21
2	A	3188	3037	22.95
3	A	3174	3025	26.36
4	A	3157	3008	13.19
5	A	3110	2963	12.36
6	A	3080	2934	23.75
7	A	3068	2923	12.88
8	A	3058	2914	14.69
9	A	1730	1648	93.20
10	A	1536	1463	10.15
11	A	1531	1458	7.92
12	A	1513	1442	10.85
13	A	1507	1436	19.50
14	A	1499	1428	6.59
15	A	1449	1381	6.07
16	A	1428	1361	50.97
17	A	1399	1333	9.37
18	A	1298	1236	0.53
19	A	1208	1151	58.80
20	A	1144	1090	0.17
21	A	1123	1070	1.11
22	A	1012	964	3.99
23	A	971	925	4.08
24	A	958	913	5.80
25	A	776	740	2.44
26	A	758	723	2.31
27	A	585	558	8.20
28	A	458	436	0.82
29	A	395	376	3.63
30	A	248	237	4.43
31	A	216	206	0.15
32	A	113	108	0.08
33	A	70	67	0.25

Unscaled Zero Point Vibrational Energy (zpe) 24980.7 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 23801.6 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 MP2/CEP-121G*

A	B	C
0.31051	0.11866	0.09048

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.908	-0.472	0.053
C2	0.535	0.187	-0.032
C3	-0.671	-0.751	-0.096
C4	-2.012	-0.028	0.076
O5	0.407	1.417	-0.040
H6	2.683	0.258	-0.187
H7	2.064	-0.836	1.077
H8	1.973	-1.335	-0.617
H9	-2.841	-0.739	0.006
H10	-2.060	0.469	1.050
H11	-2.136	0.738	-0.693
H12	-0.626	-1.266	-1.067
H13	-0.536	-1.533	0.664

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5258	2.5989	3.9458	2.4147	1.0917	1.0971	1.0951	4.7574	4.1982	4.2872	2.8820	2.7336
C2	1.5258		1.5297	2.5587	1.2361	2.1547	2.1478	2.1749	3.5013	2.8254	2.8063	2.1283	2.1429
C3	2.5989	1.5297		1.5335	2.4219	3.5041	2.9769	2.7583	2.1725	2.1748	2.1728	1.1002	1.0987
C4	3.9458	2.5587	1.5335		2.8201	4.7114	4.2740	4.2519	1.0947	1.0939	1.0928	2.1826	2.1891
O5	2.4147	1.2361	2.4219	2.8201		2.5580	3.0109	3.2189	3.8989	2.8584	2.7120	3.0523	3.1761
H6	1.0917	2.1547	3.5041	4.7114	2.5580		1.7828	1.7969	5.6170	4.9059	4.8693	3.7476	3.7810
H7	1.0971	2.1478	2.9769	4.2740	3.0109	1.7828		1.7688	5.0215	4.3251	4.8216	3.4661	2.7230
H8	1.0951	2.1749	2.7583	4.2519	3.2189	1.7969	1.7688		4.8914	4.7227	4.6037	2.6386	2.8245
H9	4.7574	3.5013	2.1725	1.0947	3.8989	5.6170	5.0215	4.8914		1.7781	1.7799	2.5174	2.5257
H10	4.1982	2.8254	2.1748	1.0939	2.8584	4.9059	4.3251	4.7227	1.7781		1.7653	3.0901	2.5460
H11	4.2872	2.8063	2.1728	1.0928	2.7120	4.8693	4.8216	4.6037	1.7799	1.7653		2.5371	3.0923
H12	2.8820	2.1283	1.1002	2.1826	3.0523	3.7476	3.4661	2.6386	2.5174	3.0901	2.5371		1.7539
H13	2.7336	2.1429	1.0987	2.1891	3.1761	3.7810	2.7230	2.8245	2.5257	2.5460	3.0923	1.7539

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	116.544		C1	C2	O5	121.565
C2	C1	H6	109.694		C2	C1	H7	108.842
C2	C1	H8	111.093		C2	C3	C4	113.298
C2	C3	H12	106.911		C2	C3	H13	108.113
C3	C2	O5	121.889		C3	C4	H9	110.385
C3	C4	H10	110.622		C3	C4	H11	110.524
C4	C3	H12	110.858		C4	C3	H13	111.471
H6	C1	H7	109.074		H6	C1	H8	110.502
H7	C1	H8	107.574		H9	C4	H10	108.667
H9	C4	H11	108.907		H10	C4	H11	107.663
H12	C3	H13	105.806

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability