CCCBDB calculation results Page

using model chemistry: MP2/SDD

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	3	yes	C1 OH in	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C1 OH in

¹A

Conformer 1 (CS)

Jump to S1C2 S1C3

Vibrational Frequencies calculated at MP2/SDD

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

Geometric Data calculated at MP2/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Vibrational Frequencies calculated at MP2/SDD

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

Geometric Data calculated at MP2/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-209.456998
Energy at 298.15K	-209.465982
HF Energy	-209.051467
Nuclear repulsion energy	131.341193

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3522	4.10
2	A	3581	3457	29.19
3	A	3523	3401	1.01
4	A	3140	3031	48.58
5	A	3112	3004	36.19
6	A	3022	2917	87.95
7	A	3002	2898	65.25
8	A	1715	1655	41.17
9	A	1542	1489	1.40
10	A	1525	1472	4.07
11	A	1430	1380	21.06
12	A	1429	1379	25.91
13	A	1367	1320	17.99
14	A	1332	1286	5.62
15	A	1248	1204	24.62
16	A	1174	1133	20.09
17	A	1096	1058	10.36
18	A	1016	980	54.86
19	A	999	964	7.43
20	A	898	867	35.21
21	A	860	831	41.67
22	A	756	730	213.89
23	A	578	558	193.02
24	A	521	503	17.69
25	A	315	304	0.24
26	A	247	238	10.75
27	A	161	156	6.78

Unscaled Zero Point Vibrational Energy (zpe) 21617.2 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 20867.1 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 MP2/SDD

A	B	C
0.45009	0.18052	0.14666

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.394	-0.561	0.134
C2	-0.649	0.678	-0.284
C3	0.798	0.594	0.276
O4	1.438	-0.664	-0.167
H5	-1.710	-0.545	1.107
H6	-2.149	-0.832	-0.497
H7	-1.135	1.620	0.047
H8	-0.604	0.677	-1.386
H9	1.427	1.408	-0.117
H10	0.786	0.644	1.384
H11	0.745	-1.368	-0.097

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5040	2.4814	2.8496	1.0232	1.0214	2.1977	2.1134	3.4484	2.7859	2.2975
C2	1.5040		1.5542	2.4843	2.1341	2.1386	1.1105	1.1033	2.2070	2.2003	2.4827
C3	2.4814	1.5542		1.4800	2.8771	3.3641	2.2007	2.1763	1.1007	1.1088	1.9980
O4	2.8496	2.4843	1.4800		3.3983	3.6060	3.4477	2.7303	2.0723	2.1314	0.9903
H5	1.0232	2.1341	2.8771	3.3983		1.6884	2.4786	2.9888	3.8923	2.7780	2.8553
H6	1.0214	2.1386	3.3641	3.6060	1.6884		2.7085	2.3352	4.2362	3.7854	2.9701
H7	2.1977	1.1105	2.2007	3.4477	2.4786	2.7085		1.7955	2.5762	2.5362	3.5333
H8	2.1134	1.1033	2.1763	2.7303	2.9888	2.3352	1.7955		2.5036	3.0992	2.7684
H9	3.4484	2.2070	1.1007	2.0723	3.8923	4.2362	2.5762	2.5036		1.8021	2.8579
H10	2.7859	2.2003	1.1088	2.1314	2.7780	3.7854	2.5362	3.0992	1.8021		2.4981
H11	2.2975	2.4827	1.9980	0.9903	2.8553	2.9701	3.5333	2.7684	2.8579	2.4981

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.451	N1	C2	H7	113.549
N1	C2	H8	107.307	C2	N1	H5	113.870
C2	N1	H6	114.379	C2	C3	O4	109.904
C2	C3	H9	111.318	C2	C3	H10	110.311
C3	C2	H7	110.244	C3	C2	H8	108.765
C3	O4	H11	106.267	O4	C3	H9	105.901
O4	C3	H10	110.015	H5	N1	H6	111.335
H7	C2	H8	108.393	H9	C3	H10	109.302

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1 OH out)

Conformer 3 (C1 OH in)

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)