All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-209.920215
Energy at 298.15K	-209.929472
HF Energy	-209.130086
Nuclear repulsion energy	135.506255

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=FULL/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	3776	3549	75.39
2	A	3676	3455	7.52
3	A	3576	3361	2.89
4	A	3180	2989	24.67
5	A	3165	2974	26.21
6	A	3079	2894	49.79
7	A	3045	2862	56.19
8	A	1682	1581	30.70
9	A	1551	1458	0.23
10	A	1533	1441	5.52
11	A	1476	1387	74.44
12	A	1435	1349	14.49
13	A	1405	1320	2.23
14	A	1355	1274	2.04
15	A	1289	1212	25.91
16	A	1217	1144	5.53
17	A	1153	1084	50.95
18	A	1104	1037	38.09
19	A	1034	972	9.21
20	A	964	906	57.76
21	A	917	862	11.06
22	A	852	801	79.26
23	A	583	548	118.49
24	A	542	510	11.48
25	A	337	317	0.59
26	A	281	264	14.07
27	A	204	192	6.03

Unscaled Zero Point Vibrational Energy (zpe) 22204.1 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 20869.7 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=FULL/6-31G(2df,p)

A	B	C
0.48336	0.19265	0.15730

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.337	-0.564	0.119
C2	-0.629	0.654	-0.275
C3	0.782	0.553	0.272
O4	1.389	-0.635	-0.171
H5	-1.615	-0.500	1.091
H6	-2.188	-0.673	-0.414
H7	-1.105	1.582	0.059
H8	-0.577	0.671	-1.363
H9	1.388	1.390	-0.073
H10	0.746	0.601	1.369
H11	0.676	-1.285	-0.114

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4630	2.3998	2.7423	1.0126	1.0107	2.1595	2.0741	3.3587	2.6934	2.1506
C2	1.4630		1.5167	2.3972	2.0416	2.0522	1.0953	1.0896	2.1567	2.1437	2.3428
C3	2.3998	1.5167		1.4056	2.7426	3.2855	2.1601	2.1293	1.0900	1.0988	1.8802
O4	2.7423	2.3972	1.4056		3.2612	3.5857	3.3453	2.6444	2.0277	2.0771	0.9663
H5	1.0126	2.0416	2.7426	3.2612		1.6200	2.3782	2.9105	3.7340	2.6190	2.7048
H6	1.0107	2.0522	3.2855	3.5857	1.6200		2.5463	2.3031	4.1428	3.6619	2.9442
H7	2.1595	1.0953	2.1601	3.3453	2.3782	2.5463		1.7701	2.5041	2.4703	3.3796
H8	2.0741	1.0896	2.1293	2.6444	2.9105	2.3031	1.7701		2.4580	3.0363	2.6378
H9	3.3587	2.1567	1.0900	2.0277	3.7340	4.1428	2.5041	2.4580		1.7652	2.7683
H10	2.6934	2.1437	1.0988	2.0771	2.6190	3.6619	2.4703	3.0363	1.7652		2.3996
H11	2.1506	2.3428	1.8802	0.9663	2.7048	2.9442	3.3796	2.6378	2.7683	2.3996

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.279		N1	C2	H7	114.387
N1	C2	H8	107.796		C2	N1	H5	109.776
C2	N1	H6	110.790		C2	C3	O4	110.172
C2	C3	H9	110.595		C2	C3	H10	109.043
C3	C2	H7	110.543		C3	C2	H8	108.451
C3	O4	H11	103.319		O4	C3	H9	108.016
O4	C3	H10	111.480		H5	N1	H6	106.391
H7	C2	H8	108.215		H9	C3	H10	107.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability