All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCSD/6-31G*

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

Geometric Data calculated at CCSD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCSD/6-31G*

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

Geometric Data calculated at CCSD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-209.743688
Energy at 298.15K	-209.752922
HF Energy	-209.096827
Nuclear repulsion energy	134.321828

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 CCSD/6-31G*

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	3706	3499	54.28
2	A	3585	3386	0.54
3	A	3495	3300	0.24
4	A	3126	2952	44.96
5	A	3117	2943	27.06
6	A	3028	2860	66.92
7	A	3002	2835	63.46
8	A	1723	1627	34.99
9	A	1570	1483	0.03
10	A	1552	1465	4.12
11	A	1495	1411	84.18
12	A	1450	1370	19.80
13	A	1417	1339	3.79
14	A	1364	1288	2.12
15	A	1292	1220	24.64
16	A	1219	1152	9.38
17	A	1149	1085	46.16
18	A	1097	1036	30.04
19	A	1044	986	22.87
20	A	985	930	79.44
21	A	910	859	13.17
22	A	870	822	68.48
23	A	574	542	145.29
24	A	542	511	28.27
25	A	340	321	0.40
26	A	278	262	15.79
27	A	203	191	5.69

Unscaled Zero Point Vibrational Energy (zpe) 22067.0 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 20837.9 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 CCSD/6-31G*

A	B	C
0.47981	0.18763	0.15398

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.358	-0.567	0.122
C2	-0.633	0.651	-0.279
C3	0.784	0.557	0.276
O4	1.412	-0.632	-0.172
H5	-1.659	-0.484	1.094
H6	-2.206	-0.677	-0.432
H7	-1.113	1.590	0.046
H8	-0.577	0.663	-1.374
H9	1.394	1.401	-0.070
H10	0.751	0.599	1.380
H11	0.716	-1.313	-0.098

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4732	2.4236	2.7856	1.0209	1.0190	2.1718	2.0881	3.3878	2.7177	2.2149
C2	1.4732		1.5244	2.4163	2.0560	2.0642	1.1033	1.0966	2.1707	2.1607	2.3900
C3	2.4236	1.5244		1.4175	2.7786	3.3109	2.1722	2.1413	1.0965	1.1055	1.9087
O4	2.7856	2.4163	1.4175		3.3243	3.6270	3.3705	2.6602	2.0356	2.0883	0.9762
H5	1.0209	2.0560	2.7786	3.3243		1.6325	2.3870	2.9288	3.7713	2.6570	2.7834
H6	1.0190	2.0642	3.3109	3.6270	1.6325		2.5609	2.3097	4.1716	3.6946	3.0091
H7	2.1718	1.1033	2.1722	3.3705	2.3870	2.5609		1.7788	2.5167	2.4971	3.4344
H8	2.0881	1.0966	2.1413	2.6602	2.9288	2.3097	1.7788		2.4758	3.0580	2.6843
H9	3.3878	2.1707	1.0965	2.0356	3.7713	4.1716	2.5167	2.4758		1.7768	2.7974
H10	2.7177	2.1607	1.1055	2.0883	2.6570	3.6946	2.4971	3.0580	1.7768		2.4169
H11	2.2149	2.3900	1.9087	0.9762	2.7834	3.0091	3.4344	2.6843	2.7974	2.4169

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.889		N1	C2	H7	114.137
N1	C2	H8	107.792		C2	N1	H5	109.717
C2	N1	H6	110.517		C2	C3	O4	110.386
C2	C3	H9	110.776		C2	C3	H10	109.462
C3	C2	H7	110.486		C3	C2	H8	108.464
C3	O4	H11	104.239		O4	C3	H9	107.448
O4	C3	H10	111.125		H5	N1	H6	106.317
H7	C2	H8	107.913		H9	C3	H10	107.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability