All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-209.886550
Energy at 298.15K	-209.895774
HF Energy	-209.129886
Nuclear repulsion energy	135.148168

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 MP2/6-31G(2df,p)

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	3774	3565	73.65
2	A	3663	3459	7.01
3	A	3563	3365	2.62
4	A	3168	2992	26.24
5	A	3156	2981	25.34
6	A	3070	2900	49.88
7	A	3036	2868	55.93
8	A	1673	1580	30.22
9	A	1545	1459	0.35
10	A	1525	1440	5.64
11	A	1471	1389	76.50
12	A	1426	1347	12.17
13	A	1398	1320	3.04
14	A	1346	1272	1.95
15	A	1278	1207	25.26
16	A	1210	1143	5.34
17	A	1142	1079	51.50
18	A	1094	1033	35.66
19	A	1028	971	11.12
20	A	960	906	57.95
21	A	907	857	10.88
22	A	848	801	75.77
23	A	575	543	117.72
24	A	538	508	12.74
25	A	333	315	0.58
26	A	277	261	14.35
27	A	202	191	5.79

Unscaled Zero Point Vibrational Energy (zpe) 22101.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 20874.7 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 MP2/6-31G(2df,p)

A	B	C
0.48137	0.19136	0.15633

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.341	-0.567	0.119
C2	-0.632	0.655	-0.276
C3	0.784	0.554	0.273
O4	1.395	-0.635	-0.172
H5	-1.616	-0.501	1.093
H6	-2.197	-0.668	-0.411
H7	-1.109	1.585	0.060
H8	-0.581	0.674	-1.366
H9	1.391	1.394	-0.072
H10	0.748	0.600	1.372
H11	0.683	-1.287	-0.116

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4672	2.4075	2.7519	1.0142	1.0124	2.1653	2.0798	3.3681	2.7013	2.1605
C2	1.4672		1.5218	2.4047	2.0444	2.0541	1.0974	1.0920	2.1629	2.1502	2.3505
C3	2.4075	1.5218		1.4090	2.7472	3.2939	2.1654	2.1361	1.0919	1.1008	1.8844
O4	2.7519	2.4047	1.4090		3.2687	3.6001	3.3538	2.6535	2.0313	2.0807	0.9670
H5	1.0142	2.0444	2.7472	3.2687		1.6213	2.3824	2.9159	3.7404	2.6232	2.7136
H6	1.0124	2.0541	3.2939	3.6001	1.6213		2.5461	2.3081	4.1521	3.6695	2.9604
H7	2.1653	1.0974	2.1654	3.3538	2.3824	2.5461		1.7728	2.5101	2.4775	3.3890
H8	2.0798	1.0920	2.1361	2.6535	2.9159	2.3081	1.7728		2.4654	3.0447	2.6465
H9	3.3681	2.1629	1.0919	2.0313	3.7404	4.1521	2.5101	2.4654		1.7689	2.7730
H10	2.7013	2.1502	1.1008	2.0807	2.6232	3.6695	2.4775	3.0447	1.7689		2.4043
H11	2.1605	2.3505	1.8844	0.9670	2.7136	2.9604	3.3890	2.6465	2.7730	2.4043

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.295		N1	C2	H7	114.426
N1	C2	H8	107.823		C2	N1	H5	109.597
C2	N1	H6	110.527		C2	C3	O4	110.206
C2	C3	H9	110.616		C2	C3	H10	109.085
C3	C2	H7	110.484		C3	C2	H8	108.506
C3	O4	H11	103.375		O4	C3	H9	107.952
O4	C3	H10	111.403		H5	N1	H6	106.256
H7	C2	H8	108.144		H9	C3	H10	107.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability