All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP4=FULL/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP4=FULL/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4=FULL/3-21G

	hartrees
Energy at 0K	-208.398872
Energy at 298.15K	-208.408146
HF Energy	-207.936113
Nuclear repulsion energy	132.781892

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 MP4=FULL/3-21G

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	3480	3407
2	A	3379	3308
3	A	3346	3275
4	A	3094	3029
5	A	3081	3016
6	A	3000	2936
7	A	2956	2893
8	A	1735	1698
9	A	1597	1563
10	A	1564	1531
11	A	1486	1455
12	A	1431	1401
13	A	1413	1383
14	A	1351	1322
15	A	1276	1249
16	A	1196	1171
17	A	1074	1052
18	A	1018	997
19	A	1005	984
20	A	930	911
21	A	851	833
22	A	811	794
23	A	699	684
24	A	539	527
25	A	337	330
26	A	297	291
27	A	205	201

Unscaled Zero Point Vibrational Energy (zpe) 21575.9 cm^-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 21118.5 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 MP4=FULL/3-21G

A	B	C
0.44064	0.19315	0.15305

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

Geometric Data calculated at MP4=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.332	-0.574	0.130
C2	-0.635	0.705	-0.272
C3	0.816	0.589	0.266
O4	1.367	-0.698	-0.170
H5	-1.630	-0.533	1.112
H6	-2.147	-0.765	-0.463
H7	-1.126	1.627	0.085
H8	-0.597	0.720	-1.369
H9	1.449	1.387	-0.143
H10	0.798	0.685	1.368
H11	0.559	-1.292	-0.101

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5109	2.4470	2.7186	1.0277	1.0254	2.2108	2.1116	3.4138	2.7669	2.0366
C2	1.5109		1.5523	2.4469	2.1071	2.1176	1.1033	1.0977	2.1964	2.1780	2.3336
C3	2.4470	1.5523		1.4661	2.8217	3.3388	2.2095	2.1651	1.0972	1.1066	1.9337
O4	2.7186	2.4469	1.4661		3.2639	3.5268	3.4180	2.7028	2.0868	2.1451	1.0048
H5	1.0277	2.1071	2.8217	3.2639		1.6739	2.4449	2.9654	3.8398	2.7285	2.6155
H6	1.0254	2.1176	3.3388	3.5268	1.6739		2.6579	2.3297	4.2029	3.7587	2.7810
H7	2.2108	1.1033	2.2095	3.4180	2.4449	2.6579		1.7929	2.5957	2.4970	3.3755
H8	2.1116	1.0977	2.1651	2.7028	2.9654	2.3297	1.7929		2.4766	3.0722	2.6446
H9	3.4138	2.1964	1.0972	2.0868	3.8398	4.2029	2.5957	2.4766		1.7892	2.8232
H10	2.7669	2.1780	1.1066	2.1451	2.7285	3.7587	2.4970	3.0722	1.7892		2.4743
H11	2.0366	2.3336	1.9337	1.0048	2.6155	2.7810	3.3755	2.6446	2.8232	2.4743

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	106.030		N1	C2	H7	114.592
N1	C2	H8	107.016		C2	N1	H5	110.764
C2	N1	H6	111.786		C2	C3	O4	108.289
C2	C3	H9	110.820		C2	C3	H10	108.836
C3	C2	H7	111.491		C3	C2	H8	108.351
C3	O4	H11	101.351		O4	C3	H9	108.132
O4	C3	H10	112.227		H5	N1	H6	109.241
H7	C2	H8	109.096		H9	C3	H10	108.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability