All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CISD/6-311G*

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

Geometric Data calculated at CISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CISD/6-311G*

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

Geometric Data calculated at CISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-209.736013
Energy at 298.15K	-209.745317
HF Energy	-209.148309
Nuclear repulsion energy	135.283845

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 CISD/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	3945	3650	48.94
2	A	3742	3463	1.84
3	A	3658	3385	0.32
4	A	3200	2961	53.66
5	A	3188	2950	33.43
6	A	3102	2870	78.24
7	A	3077	2847	70.22
8	A	1789	1656	44.06
9	A	1595	1476	0.50
10	A	1576	1458	6.44
11	A	1531	1417	79.12
12	A	1487	1376	18.70
13	A	1452	1343	6.35
14	A	1401	1297	2.52
15	A	1324	1225	29.90
16	A	1253	1159	9.35
17	A	1190	1102	74.66
18	A	1134	1049	22.64
19	A	1063	984	20.21
20	A	998	924	84.51
21	A	928	859	13.74
22	A	885	819	76.92
23	A	584	540	146.85
24	A	545	504	39.62
25	A	344	318	0.69
26	A	277	257	14.88
27	A	202	187	5.72

Unscaled Zero Point Vibrational Energy (zpe) 22735.7 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 21037.3 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 CISD/6-311G*

A	B	C
0.48964	0.18872	0.15533

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

Geometric Data calculated at CISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.361	-0.556	0.124
C2	-0.629	0.646	-0.276
C3	0.785	0.550	0.272
O4	1.404	-0.627	-0.170
H5	-1.667	-0.481	1.079
H6	-2.178	-0.689	-0.445
H7	-1.101	1.578	0.047
H8	-0.574	0.657	-1.363
H9	1.387	1.388	-0.071
H10	0.755	0.588	1.368
H11	0.741	-1.309	-0.098

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4624	2.4181	2.7809	1.0061	1.0043	2.1514	2.0735	3.3716	2.7081	2.2438
C2	1.4624		1.5189	2.3999	2.0454	2.0518	1.0945	1.0886	2.1580	2.1494	2.3936
C3	2.4181	1.5189		1.4007	2.7793	3.2902	2.1596	2.1284	1.0878	1.0968	1.8961
O4	2.7809	2.3999	1.4007		3.3180	3.5926	3.3438	2.6419	2.0166	2.0639	0.9543
H5	1.0061	2.0454	2.7793	3.3180		1.6210	2.3722	2.9076	3.7610	2.6632	2.8051
H6	1.0043	2.0518	3.2902	3.5926	1.6210		2.5582	2.2862	4.1429	3.6770	3.0042
H7	2.1514	1.0945	2.1596	3.3438	2.3722	2.5582		1.7656	2.4983	2.4837	3.4283
H8	2.0735	1.0886	2.1284	2.6419	2.9076	2.2862	1.7656		2.4595	3.0378	2.6822
H9	3.3716	2.1580	1.0878	2.0166	3.7610	4.1429	2.4983	2.4595		1.7635	2.7735
H10	2.7081	2.1494	1.0968	2.0639	2.6632	3.6770	2.4837	3.0378	1.7635		2.3976
H11	2.2438	2.3936	1.8961	0.9543	2.8051	3.0042	3.4283	2.6822	2.7735	2.3976

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.392		N1	C2	H7	113.795
N1	C2	H8	107.844		C2	N1	H5	110.546
C2	N1	H6	111.203		C2	C3	O4	110.506
C2	C3	H9	110.680		C2	C3	H10	109.465
C3	C2	H7	110.397		C3	C2	H8	108.300
C3	O4	H11	105.682		O4	C3	H9	107.600
O4	C3	H10	110.880		H5	N1	H6	107.469
H7	C2	H8	107.953		H9	C3	H10	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability