CCCBDB calculation results Page

using model chemistry: CBS-Q

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 CBS-Q

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

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3

Vibrational Frequencies calculated at CBS-Q

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

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-210.036944
Energy at 298.15K	-210.030939
HF Energy	-209.095805
Nuclear repulsion energy	135.145252

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4073	4073	63.21
2	A	3831	3831	2.16
3	A	3745	3745	0.80
4	A	3261	3261	68.44
5	A	3246	3246	41.94
6	A	3157	3157	99.12
7	A	3139	3139	71.95
8	A	1843	1843	38.19
9	A	1655	1655	0.16
10	A	1638	1638	3.19
11	A	1588	1588	67.62
12	A	1543	1543	31.34
13	A	1501	1501	10.03
14	A	1450	1450	3.45
15	A	1366	1366	37.88
16	A	1287	1287	12.57
17	A	1225	1225	88.89
18	A	1160	1160	19.46
19	A	1096	1096	27.69
20	A	1023	1023	82.96
21	A	941	941	24.34
22	A	909	909	83.98
23	A	573	573	53.54
24	A	523	523	160.22
25	A	347	347	1.43
26	A	291	291	11.98
27	A	201	201	5.61

Unscaled Zero Point Vibrational Energy (zpe) 23304.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23304.9 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 CBS-Q

A	B	C
0.47940	0.18922	0.15496

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.379	-0.555	0.120
C2	-0.636	0.637	-0.278
C3	0.780	0.543	0.277
O4	1.425	-0.609	-0.173
H5	-1.660	-0.502	1.079
H6	-2.205	-0.674	-0.429
H7	-1.102	1.572	0.045
H8	-0.582	0.652	-1.363
H9	1.372	1.394	-0.047
H10	0.747	0.564	1.371
H11	0.811	-1.325	-0.106

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4599	2.4275	2.8191	1.0008	0.9992	2.1464	2.0715	3.3757	2.7089	2.3318
C2	1.4599		1.5238	2.4099	2.0457	2.0507	1.0936	1.0872	2.1582	2.1529	2.4436
C3	2.4275	1.5238		1.3947	2.7728	3.3006	2.1579	2.1357	1.0862	1.0944	1.9072
O4	2.8191	2.4099	1.3947		3.3307	3.6395	3.3449	2.6524	2.0074	2.0544	0.9456
H5	1.0008	2.0457	2.7728	3.3307		1.6124	2.3830	2.9078	3.7491	2.6486	2.8610
H6	0.9992	2.0507	3.3006	3.6395	1.6124		2.5466	2.2946	4.1498	3.6728	3.1026
H7	2.1464	1.0936	2.1579	3.3449	2.3830	2.5466		1.7607	2.4827	2.4885	3.4749
H8	2.0715	1.0872	2.1357	2.6524	2.9078	2.2946	1.7607		2.4705	3.0417	2.7262
H9	3.3757	2.1582	1.0862	2.0074	3.7491	4.1498	2.4827	2.4705		1.7582	2.7769
H10	2.7089	2.1529	1.0944	2.0544	2.6486	3.6728	2.4885	3.0417	1.7582		2.3988
H11	2.3318	2.4436	1.9072	0.9456	2.8610	3.1026	3.4749	2.7262	2.7769	2.3988

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.875	N1	C2	H7	113.621
N1	C2	H8	107.943	C2	N1	H5	111.102
C2	N1	H6	111.629	C2	C3	O4	111.253
C2	C3	H9	110.444	C2	C3	H10	109.541
C3	C2	H7	109.978	C3	C2	H8	108.613
C3	O4	H11	107.613	O4	C3	H9	107.370
O4	C3	H10	110.672	H5	N1	H6	107.455
H7	C2	H8	107.679	H9	C3	H10	107.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: CBS-Q

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)