All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at HF/6-31G*

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

Geometric Data calculated at MP2=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at HF/6-31G*

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

Geometric Data calculated at MP2=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at G3

	hartrees
Energy at 0K	-210.218520
Energy at 298.15K	-210.212437
HF Energy	-209.099279
Nuclear repulsion energy	135.208013

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 HF/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	4065	3830	75.40
2	A	3820	3600	2.44
3	A	3734	3518	1.05
4	A	3271	3082	72.18
5	A	3257	3069	41.47
6	A	3170	2987	102.49
7	A	3154	2972	69.28
8	A	1836	1730	39.23
9	A	1669	1573	0.26
10	A	1650	1555	2.92
11	A	1595	1503	68.79
12	A	1554	1464	30.00
13	A	1507	1420	14.01
14	A	1456	1372	3.37
15	A	1373	1294	37.27
16	A	1295	1220	11.66
17	A	1228	1157	85.62
18	A	1163	1096	19.96
19	A	1102	1038	28.77
20	A	1031	972	82.26
21	A	945	891	25.07
22	A	915	862	81.93
23	A	577	543	51.55
24	A	527	496	146.32
25	A	349	329	1.19
26	A	288	272	13.47
27	A	201	189	5.35

Unscaled Zero Point Vibrational Energy (zpe) 23365.1 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 22014.6 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*

A	B	C
0.47830	0.19093	0.15580

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.343	-0.565	0.122
C2	-0.630	0.656	-0.276
C3	0.784	0.559	0.272
O4	1.396	-0.639	-0.171
H5	-1.639	-0.493	1.094
H6	-2.189	-0.687	-0.430
H7	-1.111	1.589	0.053
H8	-0.577	0.670	-1.368
H9	1.398	1.393	-0.080
H10	0.754	0.608	1.373
H11	0.678	-1.301	-0.102

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4688	2.4107	2.7554	1.0188	1.0172	2.1679	2.0812	3.3741	2.7094	2.1621
C2	1.4688		1.5204	2.4071	2.0529	2.0628	1.1004	1.0934	2.1664	2.1541	2.3601
C3	2.4107	1.5204		1.4163	2.7663	3.2990	2.1688	2.1348	1.0935	1.1028	1.8998
O4	2.7554	2.4071	1.4163		3.2908	3.5939	3.3620	2.6533	2.0342	2.0865	0.9786
H5	1.0188	2.0529	2.7663	3.2908		1.6325	2.3868	2.9226	3.7620	2.6485	2.7294
H6	1.0172	2.0628	3.2990	3.5939	1.6325		2.5642	2.3055	4.1601	3.6865	2.9494
H7	2.1679	1.1004	2.1688	3.3620	2.3868	2.5642		1.7751	2.5201	2.4871	3.4025
H8	2.0812	1.0934	2.1348	2.6533	2.9226	2.3055	1.7751		2.4659	3.0485	2.6571
H9	3.3741	2.1664	1.0935	2.0342	3.7620	4.1601	2.5201	2.4659		1.7730	2.7881
H10	2.7094	2.1541	1.1028	2.0865	2.6485	3.6865	2.4871	3.0485	1.7730		2.4140
H11	2.1621	2.3601	1.8998	0.9786	2.7294	2.9494	3.4025	2.6571	2.7881	2.4140

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.922		N1	C2	H7	113.582
N1	C2	H8	107.955		C2	N1	H5	110.957
C2	N1	H6	111.478		C2	C3	O4	111.191
C2	C3	H9	110.333		C2	C3	H10	109.522
C3	C2	H7	109.945		C3	C2	H8	108.615
C3	O4	H11	106.984		O4	C3	H9	107.486
O4	C3	H10	110.778		H5	N1	H6	107.152
H7	C2	H8	107.692		H9	C3	H10	107.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability