CCCBDB calculation results Page

using model chemistry: CID/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-231.614265
Energy at 298.15K	-231.622675
Nuclear repulsion energy	176.768680

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3035	8.73
2	A	3267	3017	22.08
3	A	3255	3006	22.72
4	A	3235	2988	11.61
5	A	3184	2941	10.13
6	A	3178	2936	19.53
7	A	3166	2925	9.30
8	A	3149	2909	13.50
9	A	1935	1788	141.28
10	A	1594	1473	9.89
11	A	1590	1469	6.21
12	A	1572	1452	11.15
13	A	1568	1448	18.46
14	A	1560	1441	0.18
15	A	1520	1404	6.32
16	A	1499	1385	51.93
17	A	1472	1360	6.27
18	A	1361	1257	0.11
19	A	1271	1174	63.13
20	A	1209	1117	0.40
21	A	1176	1087	2.16
22	A	1059	978	3.61
23	A	1014	937	3.35
24	A	1012	934	4.78
25	A	817	754	1.19
26	A	805	744	3.30
27	A	621	574	13.39
28	A	498	460	0.46
29	A	421	389	4.62
30	A	263	243	5.35
31	A	225	208	0.16
32	A	110	102	0.06
33	A	34	32	0.08

Unscaled Zero Point Vibrational Energy (zpe) 25962.0 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 23981.1 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 CID/6-31G*

A	B	C
0.32228	0.12078	0.09230

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.882	-0.494	-0.000
C2	-0.523	0.166	0.000
C3	0.678	-0.757	0.000
C4	2.005	-0.019	0.000
O5	-0.404	1.367	-0.000
H6	-2.656	0.267	-0.001
H7	-1.994	-1.131	-0.877
H8	-1.995	-1.130	0.878
H9	2.834	-0.723	0.000
H10	2.093	0.618	-0.877
H11	2.093	0.619	0.876
H12	0.595	-1.415	0.869
H13	0.595	-1.415	-0.869

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5106	2.5731	3.9160	2.3768	1.0853	1.0900	1.0900	4.7221	4.2199	4.2199	2.7816	2.7816
C2	1.5106		1.5144	2.5347	1.2073	2.1352	2.1484	2.1484	3.4732	2.7960	2.7960	2.1220	2.1219
C3	2.5731	1.5144		1.5191	2.3835	3.4873	2.8370	2.8377	2.1571	2.1598	2.1598	1.0929	1.0929
C4	3.9160	2.5347	1.5191		2.7785	4.6695	4.2429	4.2433	1.0885	1.0871	1.0871	2.1666	2.1666
O5	2.3768	1.2073	2.3835	2.7785		2.5066	3.0887	3.0883	3.8541	2.7498	2.7498	3.0808	3.0806
H6	1.0853	2.1352	3.4873	4.6695	2.5066		1.7777	1.7777	5.5789	4.8418	4.8421	3.7619	3.7614
H7	1.0900	2.1484	2.8370	4.2429	3.0887	1.7777		1.7553	4.9248	4.4461	4.7795	3.1357	2.6045
H8	1.0900	2.1484	2.8377	4.2433	3.0883	1.7777	1.7553		4.9254	4.7799	4.4462	2.6054	3.1368
H9	4.7221	3.4732	2.1571	1.0885	3.8541	5.5789	4.9248	4.9254		1.7659	1.7659	2.5000	2.5000
H10	4.2199	2.7960	2.1598	1.0871	2.7498	4.8418	4.4461	4.7799	1.7659		1.7530	3.0703	2.5259
H11	4.2199	2.7960	2.1598	1.0871	2.7498	4.8421	4.7795	4.4462	1.7659	1.7530		2.5261	3.0703
H12	2.7816	2.1220	1.0929	2.1666	3.0808	3.7619	3.1357	2.6054	2.5000	3.0703	2.5261		1.7376
H13	2.7816	2.1219	1.0929	2.1666	3.0806	3.7614	2.6045	3.1368	2.5000	2.5259	3.0703	1.7376

picture of 2-Butanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.564	C1	C2	O5	121.574
C2	C1	H6	109.590	C2	C1	H7	110.361
C2	C1	H8	110.359	C2	C3	C4	113.354
C2	C3	H12	107.860	C2	C3	H13	107.851
C3	C2	O5	121.862	C3	C4	H9	110.545
C3	C4	H10	110.842	C3	C4	H11	110.844
C4	C3	H12	111.043	C4	C3	H13	111.037
H6	C1	H7	109.616	H6	C1	H8	109.617
H7	C1	H8	107.264	H9	C4	H10	108.521
H9	C4	H11	108.521	H10	C4	H11	107.466
H12	C3	H13	105.306