All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2=FULL/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 MP2=FULL/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 MP2=FULL/6-31G**

	hartrees
Energy at 0K	-209.783715
Energy at 298.15K	-209.792980
HF Energy	-209.117383
Nuclear repulsion energy	135.075487

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 MP2=FULL/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	3793	3544	67.54
2	A	3692	3450	2.93
3	A	3587	3352	0.72
4	A	3198	2988	37.55
5	A	3186	2977	30.26
6	A	3091	2889	63.73
7	A	3061	2860	67.44
8	A	1698	1586	32.09
9	A	1577	1474	0.32
10	A	1557	1455	3.30
11	A	1486	1389	69.60
12	A	1450	1355	22.75
13	A	1416	1324	8.51
14	A	1365	1275	2.31
15	A	1294	1209	24.86
16	A	1221	1141	9.06
17	A	1148	1072	45.72
18	A	1101	1028	40.07
19	A	1040	972	12.69
20	A	971	907	67.00
21	A	916	856	14.61
22	A	862	805	84.34
23	A	593	554	142.95
24	A	548	512	15.58
25	A	340	318	0.43
26	A	282	263	15.18
27	A	202	189	6.35

Unscaled Zero Point Vibrational Energy (zpe) 22336.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 20871.1 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
0.48134	0.19089	0.15594

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	-1.344	-0.565	0.121
C2	-0.631	0.653	-0.276
C3	0.783	0.558	0.272
O4	1.398	-0.636	-0.171
H5	-1.632	-0.495	1.090
H6	-2.189	-0.680	-0.424
H7	-1.108	1.583	0.053
H8	-0.579	0.668	-1.363
H9	1.388	1.393	-0.078
H10	0.750	0.608	1.368
H11	0.688	-1.294	-0.104

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4661	2.4097	2.7584	1.0136	1.0117	2.1623	2.0757	3.3671	2.7047	2.1709
C2	1.4661		1.5192	2.4065	2.0458	2.0556	1.0953	1.0889	2.1596	2.1473	2.3587
C3	2.4097	1.5192		1.4142	2.7584	3.2933	2.1616	2.1303	1.0890	1.0982	1.8920
O4	2.7584	2.4065	1.4142		3.2848	3.5960	3.3546	2.6515	2.0311	2.0824	0.9701
H5	1.0136	2.0458	2.7584	3.2848		1.6239	2.3813	2.9122	3.7482	2.6393	2.7289
H6	1.0117	2.0556	3.2933	3.5960	1.6239		2.5532	2.3004	4.1486	3.6750	2.9594
H7	2.1623	1.0953	2.1616	3.3546	2.3813	2.5532		1.7669	2.5064	2.4760	3.3955
H8	2.0757	1.0889	2.1303	2.6515	2.9122	2.3004	1.7669		2.4587	3.0378	2.6538
H9	3.3671	2.1596	1.0890	2.0311	3.7482	4.1486	2.5064	2.4587		1.7649	2.7767
H10	2.7047	2.1473	1.0982	2.0824	2.6393	3.6750	2.4760	3.0378	1.7649		2.4059
H11	2.1709	2.3587	1.8920	0.9701	2.7289	2.9594	3.3955	2.6538	2.7767	2.4059

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.632		N1	C2	H7	114.397
N1	C2	H8	107.749		C2	N1	H5	109.835
C2	N1	H6	110.779		C2	C3	O4	110.200
C2	C3	H9	110.710		C2	C3	H10	109.197
C3	C2	H7	110.490		C3	C2	H8	108.408
C3	O4	H11	103.461		O4	C3	H9	107.759
O4	C3	H10	111.346		H5	N1	H6	106.601
H7	C2	H8	107.992		H9	C3	H10	107.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability