All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at CCD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at CCD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-311G*

	hartrees
Energy at 0K	-209.827471
Energy at 298.15K	-209.836712
HF Energy	-209.147057
Nuclear repulsion energy	134.626125

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 CCD/6-311G*

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	3812	3641	39.02
2	A	3634	3470	0.74
3	A	3546	3387	0.27
4	A	3117	2977	46.24
5	A	3107	2967	28.52
6	A	3020	2884	67.69
7	A	2993	2858	66.77
8	A	1748	1669	41.81
9	A	1551	1481	0.85
10	A	1532	1463	8.07
11	A	1493	1426	84.51
12	A	1447	1382	11.94
13	A	1414	1351	2.99
14	A	1364	1303	1.96
15	A	1290	1232	25.37
16	A	1221	1166	8.56
17	A	1157	1105	60.15
18	A	1102	1052	24.42
19	A	1038	992	22.05
20	A	982	938	82.72
21	A	906	866	12.15
22	A	867	828	65.12
23	A	583	557	156.51
24	A	537	513	20.12
25	A	338	323	0.55
26	A	271	259	15.89
27	A	200	191	5.74

Unscaled Zero Point Vibrational Energy (zpe) 22133.5 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 21139.7 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 CCD/6-311G*

A	B	C
0.48303	0.18775	0.15430

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

Geometric Data calculated at CCD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.362	-0.561	0.126
C2	-0.631	0.650	-0.278
C3	0.788	0.554	0.274
O4	1.406	-0.632	-0.170
H5	-1.678	-0.472	1.085
H6	-2.185	-0.691	-0.450
H7	-1.108	1.589	0.044
H8	-0.572	0.656	-1.373
H9	1.398	1.394	-0.075
H10	0.757	0.595	1.377
H11	0.726	-1.309	-0.096

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4710	2.4262	2.7853	1.0140	1.0121	2.1666	2.0854	3.3878	2.7186	2.2294
C2	1.4710		1.5253	2.4096	2.0527	2.0596	1.1018	1.0958	2.1700	2.1606	2.3901
C3	2.4262	1.5253		1.4094	2.7910	3.3028	2.1724	2.1380	1.0951	1.1045	1.9002
O4	2.7853	2.4096	1.4094		3.3338	3.6024	3.3620	2.6497	2.0289	2.0788	0.9626
H5	1.0140	2.0527	2.7910	3.3338		1.6311	2.3787	2.9214	3.7794	2.6739	2.8061
H6	1.0121	2.0596	3.3028	3.6024	1.6311		2.5697	2.2948	4.1617	3.6934	2.9966
H7	2.1666	1.1018	2.1724	3.3620	2.3787	2.5697		1.7788	2.5156	2.4987	3.4329
H8	2.0854	1.0958	2.1380	2.6497	2.9214	2.2948	1.7788		2.4718	3.0545	2.6793
H9	3.3878	2.1700	1.0951	2.0289	3.7794	4.1617	2.5156	2.4718		1.7766	2.7857
H10	2.7186	2.1606	1.1045	2.0788	2.6739	3.6934	2.4987	3.0545	1.7766		2.4071
H11	2.2294	2.3901	1.9002	0.9626	2.8061	2.9966	3.4329	2.6793	2.7857	2.4071

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.129		N1	C2	H7	113.966
N1	C2	H8	107.776		C2	N1	H5	110.032
C2	N1	H6	110.731		C2	C3	O4	110.322
C2	C3	H9	110.743		C2	C3	H10	109.449
C3	C2	H7	110.530		C3	C2	H8	108.187
C3	O4	H11	104.900		O4	C3	H9	107.549
O4	C3	H10	110.992		H5	N1	H6	107.230
H7	C2	H8	108.077		H9	C3	H10	107.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability