All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-41.038443
Energy at 298.15K	-41.047628
HF Energy	-40.418111
Nuclear repulsion energy	79.026776

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/CEP-121G*

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	3688	3514	61.36
2	A	3611	3441	2.04
3	A	3508	3343	0.22
4	A	3152	3003	48.36
5	A	3142	2993	28.14
6	A	3043	2899	77.14
7	A	3023	2880	67.50
8	A	1716	1635	43.94
9	A	1550	1477	0.49
10	A	1531	1459	5.75
11	A	1469	1400	77.75
12	A	1426	1359	15.95
13	A	1388	1323	6.55
14	A	1341	1278	2.06
15	A	1270	1210	23.08
16	A	1196	1139	12.79
17	A	1122	1069	44.10
18	A	1074	1024	35.18
19	A	1022	974	20.25
20	A	965	919	93.57
21	A	896	853	14.93
22	A	856	815	59.79
23	A	591	564	149.76
24	A	533	508	14.73
25	A	333	317	0.24
26	A	262	250	16.31
27	A	193	184	5.43

Unscaled Zero Point Vibrational Energy (zpe) 21949.7 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 20913.7 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 MP2/CEP-121G*

A	B	C
0.47113	0.18737	0.15292

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.358	-0.571	0.126
C2	-0.635	0.661	-0.280
C3	0.791	0.567	0.274
O4	1.410	-0.645	-0.170
H5	-1.677	-0.477	1.092
H6	-2.191	-0.698	-0.447
H7	-1.116	1.594	0.055
H8	-0.582	0.669	-1.374
H9	1.406	1.396	-0.088
H10	0.763	0.610	1.377
H11	0.692	-1.307	-0.096

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4849	2.4355	2.7843	1.0211	1.0194	2.1788	2.0951	3.3993	2.7309	2.1898
C2	1.4849		1.5329	2.4292	2.0648	2.0727	1.1012	1.0951	2.1784	2.1691	2.3816
C3	2.4355	1.5329		1.4321	2.8010	3.3184	2.1766	2.1475	1.0945	1.1035	1.9132
O4	2.7843	2.4292	1.4321		3.3386	3.6119	3.3828	2.6726	2.0434	2.0947	0.9790
H5	1.0211	2.0648	2.8010	3.3386		1.6373	2.3827	2.9313	3.7955	2.6865	2.7771
H6	1.0194	2.0727	3.3184	3.6119	1.6373		2.5803	2.3061	4.1782	3.7104	2.9681
H7	2.1788	1.1012	2.1766	3.3828	2.3827	2.5803		1.7840	2.5342	2.4994	3.4218
H8	2.0951	1.0951	2.1475	2.6726	2.9313	2.3061	1.7840		2.4773	3.0628	2.6762
H9	3.3993	2.1784	1.0945	2.0434	3.7955	4.1782	2.5342	2.4773		1.7820	2.7964
H10	2.7309	2.1691	1.1035	2.0947	2.6865	3.7104	2.4994	3.0628	1.7820		2.4191
H11	2.1898	2.3816	1.9132	0.9790	2.7771	2.9681	3.4218	2.6762	2.7964	2.4191

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.606		N1	C2	H7	113.985
N1	C2	H8	107.635		C2	N1	H5	109.566
C2	N1	H6	110.333		C2	C3	O4	109.984
C2	C3	H9	110.911		C2	C3	H10	109.647
C3	C2	H7	110.369		C3	C2	H8	108.455
C3	O4	H11	103.426		O4	C3	H9	107.189
O4	C3	H10	110.738		H5	N1	H6	106.716
H7	C2	H8	108.631		H9	C3	H10	108.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability