All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/6-311G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/6-311G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-209.897648
Energy at 298.15K	-209.906897
HF Energy	-209.165916
Nuclear repulsion energy	134.575166

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 QCISD/6-311G**

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	3839	3663	58.03
2	A	3621	3455	1.04
3	A	3534	3372	0.15
4	A	3113	2970	48.48
5	A	3104	2961	30.75
6	A	3020	2882	70.20
7	A	2991	2854	68.27
8	A	1668	1591	29.39
9	A	1542	1472	0.24
10	A	1521	1452	5.99
11	A	1494	1425	77.00
12	A	1441	1375	13.13
13	A	1413	1348	1.11
14	A	1352	1290	2.34
15	A	1282	1223	21.10
16	A	1219	1163	6.43
17	A	1146	1094	53.69
18	A	1094	1044	21.38
19	A	1030	983	15.27
20	A	968	924	67.11
21	A	904	863	13.52
22	A	860	821	64.43
23	A	589	562	131.45
24	A	546	521	10.68
25	A	334	319	0.58
26	A	271	259	15.89
27	A	198	189	6.40

Unscaled Zero Point Vibrational Energy (zpe) 22048.5 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 21036.5 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 QCISD/6-311G**

A	B	C
0.48215	0.18779	0.15425

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.360	-0.565	0.122
C2	-0.632	0.651	-0.278
C3	0.788	0.554	0.275
O4	1.408	-0.634	-0.172
H5	-1.655	-0.483	1.090
H6	-2.203	-0.669	-0.431
H7	-1.108	1.588	0.052
H8	-0.575	0.661	-1.373
H9	1.393	1.399	-0.072
H10	0.751	0.594	1.378
H11	0.711	-1.294	-0.098

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4724	2.4266	2.7844	1.0160	1.0139	2.1688	2.0861	3.3867	2.7163	2.2068
C2	1.4724		1.5269	2.4129	2.0511	2.0580	1.1017	1.0958	2.1680	2.1587	2.3706
C3	2.4266	1.5269		1.4122	2.7769	3.3080	2.1710	2.1409	1.0953	1.1044	1.8870
O4	2.7844	2.4129	1.4122		3.3170	3.6211	3.3637	2.6550	2.0349	2.0835	0.9632
H5	1.0160	2.0511	2.7769	3.3170		1.6275	2.3810	2.9228	3.7660	2.6526	2.7700
H6	1.0139	2.0580	3.3080	3.6211	1.6275		2.5550	2.3039	4.1638	3.6876	2.9997
H7	2.1688	1.1017	2.1710	3.3637	2.3810	2.5550		1.7810	2.5104	2.4907	3.4116
H8	2.0861	1.0958	2.1409	2.6550	2.9228	2.3039	1.7810		2.4715	3.0544	2.6647
H9	3.3867	2.1680	1.0953	2.0349	3.7660	4.1638	2.5104	2.4715		1.7776	2.7781
H10	2.7163	2.1587	1.1044	2.0835	2.6526	3.6876	2.4907	3.0544	1.7776		2.3972
H11	2.2068	2.3706	1.8870	0.9632	2.7700	2.9997	3.4116	2.6647	2.7781	2.3972

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.992		N1	C2	H7	114.046
N1	C2	H8	107.733		C2	N1	H5	109.663
C2	N1	H6	110.371		C2	C3	O4	110.307
C2	C3	H9	110.465		C2	C3	H10	109.194
C3	C2	H7	110.312		C3	C2	H8	108.309
C3	O4	H11	103.581		O4	C3	H9	107.826
O4	C3	H10	111.183		H5	N1	H6	106.599
H7	C2	H8	108.283		H9	C3	H10	107.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability