All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CID/3-21G

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

Geometric Data calculated at CID/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CID/3-21G

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

Geometric Data calculated at CID/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-208.329228
Energy at 298.15K	-208.338572
HF Energy	-207.939266
Nuclear repulsion energy	133.698497

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 CID/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	3616	3369	1.02
2	A	3563	3319	46.78
3	A	3519	3279	0.33
4	A	3182	2965	40.95
5	A	3171	2954	24.33
6	A	3092	2880	55.18
7	A	3064	2854	60.19
8	A	1783	1661	27.04
9	A	1638	1526	0.44
10	A	1607	1497	3.97
11	A	1513	1409	108.68
12	A	1480	1378	1.28
13	A	1457	1358	5.35
14	A	1393	1297	2.28
15	A	1317	1227	25.28
16	A	1235	1151	15.29
17	A	1115	1039	4.76
18	A	1065	992	53.55
19	A	1041	970	0.39
20	A	958	893	56.64
21	A	887	827	13.05
22	A	832	775	153.11
23	A	675	629	168.31
24	A	552	514	11.49
25	A	341	318	1.07
26	A	302	281	13.47
27	A	207	193	8.56

Unscaled Zero Point Vibrational Energy (zpe) 22302.3 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 20776.8 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 CID/3-21G

A	B	C
0.45233	0.19334	0.15439

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.338	-0.561	0.129
C2	-0.632	0.692	-0.272
C3	0.808	0.581	0.267
O4	1.369	-0.682	-0.169
H5	-1.627	-0.537	1.105
H6	-2.136	-0.770	-0.464
H7	-1.114	1.614	0.073
H8	-0.589	0.704	-1.362
H9	1.432	1.382	-0.129
H10	0.789	0.663	1.361
H11	0.601	-1.304	-0.109

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4938	2.4347	2.7260	1.0178	1.0157	2.1875	2.0946	3.3934	2.7462	2.0900
C2	1.4938		1.5409	2.4295	2.0973	2.1064	1.0960	1.0908	2.1804	2.1650	2.3516
C3	2.4347	1.5409		1.4492	2.8072	3.3200	2.1904	2.1490	1.0899	1.0979	1.9328
O4	2.7260	2.4295	1.4492		3.2585	3.5182	3.3906	2.6797	2.0658	2.1184	0.9897
H5	1.0178	2.0973	2.8072	3.2585		1.6656	2.4406	2.9505	3.8160	2.7099	2.6503
H6	1.0157	2.1064	3.3200	3.5182	1.6656		2.6486	2.3181	4.1797	3.7336	2.8108
H7	2.1875	1.0960	2.1904	3.3906	2.4406	2.6486		1.7781	2.5642	2.4871	3.3893
H8	2.0946	1.0908	2.1490	2.6797	2.9505	2.3181	1.7781		2.4622	3.0524	2.6494
H9	3.3934	2.1804	1.0899	2.0658	3.8160	4.1797	2.5642	2.4622		1.7751	2.8115
H10	2.7462	2.1650	1.0979	2.1184	2.7099	3.7336	2.4871	3.0524	1.7751		2.4629
H11	2.0900	2.3516	1.9328	0.9897	2.6503	2.8108	3.3893	2.6494	2.8115	2.4629

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	106.688		N1	C2	H7	114.395
N1	C2	H8	107.247		C2	N1	H5	111.843
C2	N1	H6	112.759		C2	C3	O4	108.643
C2	C3	H9	110.779		C2	C3	H10	109.109
C3	C2	H7	111.208		C3	C2	H8	108.275
C3	O4	H11	103.221		O4	C3	H9	108.056
O4	C3	H10	111.800		H5	N1	H6	109.986
H7	C2	H8	108.799		H9	C3	H10	108.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability