All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCD/6-31G**

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

Geometric Data calculated at CCD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCD/6-31G**

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

Geometric Data calculated at CCD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-209.803773
Energy at 298.15K	-209.813010
HF Energy	-209.117744
Nuclear repulsion energy	134.659413

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/6-31G**

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	3863	3622	53.80
2	A	3681	3451	0.84
3	A	3586	3362	0.21
4	A	3177	2978	45.98
5	A	3167	2969	30.72
6	A	3079	2887	66.71
7	A	3052	2862	65.17
8	A	1712	1605	31.28
9	A	1581	1482	0.18
10	A	1562	1465	2.99
11	A	1499	1406	69.79
12	A	1460	1369	26.28
13	A	1426	1337	8.07
14	A	1371	1286	2.37
15	A	1298	1217	24.50
16	A	1226	1150	8.08
17	A	1158	1085	52.71
18	A	1106	1037	29.72
19	A	1045	980	17.79
20	A	980	919	67.11
21	A	914	857	14.25
22	A	868	813	76.51
23	A	568	532	116.77
24	A	537	503	48.30
25	A	338	317	0.56
26	A	277	259	14.49
27	A	198	186	5.75

Unscaled Zero Point Vibrational Energy (zpe) 22362.8 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 20967.3 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/6-31G**

A	B	C
0.48397	0.18756	0.15414

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

Geometric Data calculated at CCD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.360	-0.566	0.121
C2	-0.634	0.647	-0.278
C3	0.782	0.555	0.275
O4	1.414	-0.628	-0.171
H5	-1.651	-0.489	1.089
H6	-2.205	-0.670	-0.426
H7	-1.108	1.581	0.047
H8	-0.579	0.661	-1.367
H9	1.383	1.399	-0.068
H10	0.747	0.598	1.373
H11	0.730	-1.308	-0.101

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4692	2.4226	2.7895	1.0141	1.0121	2.1635	2.0807	3.3789	2.7133	2.2288
C2	1.4692		1.5231	2.4150	2.0483	2.0559	1.0968	1.0907	2.1622	2.1531	2.3907
C3	2.4226	1.5231		1.4140	2.7703	3.3042	2.1633	2.1357	1.0905	1.0993	1.9013
O4	2.7895	2.4150	1.4140		3.3169	3.6282	3.3604	2.6579	2.0303	2.0815	0.9661
H5	1.0141	2.0483	2.7703	3.3169		1.6230	2.3808	2.9164	3.7557	2.6485	2.7853
H6	1.0121	2.0559	3.3042	3.6282	1.6230		2.5486	2.3027	4.1571	3.6824	3.0216
H7	2.1635	1.0968	2.1633	3.3604	2.3808	2.5486		1.7682	2.5003	2.4840	3.4279
H8	2.0807	1.0907	2.1357	2.6579	2.9164	2.3027	1.7682		2.4662	3.0449	2.6821
H9	3.3789	2.1622	1.0905	2.0303	3.7557	4.1571	2.5003	2.4662		1.7663	2.7843
H10	2.7133	2.1531	1.0993	2.0815	2.6485	3.6824	2.4840	3.0449	1.7663		2.4091
H11	2.2288	2.3907	1.9013	0.9661	2.7853	3.0216	3.4279	2.6821	2.7843	2.4091

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.104		N1	C2	H7	114.164
N1	C2	H8	107.826		C2	N1	H5	109.779
C2	N1	H6	110.544		C2	C3	O4	110.568
C2	C3	H9	110.550		C2	C3	H10	109.313
C3	C2	H7	110.262		C3	C2	H8	108.460
C3	O4	H11	104.461		O4	C3	H9	107.616
O4	C3	H10	111.212		H5	N1	H6	106.446
H7	C2	H8	107.867		H9	C3	H10	107.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability