All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2=FULL/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-208.354523
Energy at 298.15K	-208.363850
HF Energy	-207.937398
Nuclear repulsion energy	133.272685

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/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	3549	3389	0.94
2	A	3444	3288	0.18
3	A	3378	3226	53.19
4	A	3157	3014	35.47
5	A	3144	3002	28.36
6	A	3059	2921	54.24
7	A	3023	2886	66.88
8	A	1752	1673	24.38
9	A	1623	1549	0.41
10	A	1589	1517	4.20
11	A	1494	1426	112.66
12	A	1453	1387	1.64
13	A	1434	1369	4.92
14	A	1370	1308	2.02
15	A	1295	1237	22.46
16	A	1215	1160	17.21
17	A	1091	1041	1.71
18	A	1035	989	40.73
19	A	1022	976	6.24
20	A	940	897	58.29
21	A	870	831	13.58
22	A	818	781	142.63
23	A	706	674	145.63
24	A	547	523	11.41
25	A	340	325	1.54
26	A	305	292	13.99
27	A	208	199	9.57

Unscaled Zero Point Vibrational Energy (zpe) 21930.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20938.8 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 MP2=FULL/3-21G

A	B	C
0.44456	0.19425	0.15406

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.331	-0.568	0.130
C2	-0.632	0.702	-0.271
C3	0.813	0.587	0.265
O4	1.363	-0.695	-0.169
H5	-1.625	-0.536	1.109
H6	-2.135	-0.771	-0.465
H7	-1.119	1.622	0.080
H8	-0.593	0.714	-1.363
H9	1.442	1.383	-0.142
H10	0.795	0.682	1.362
H11	0.558	-1.289	-0.102

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5029	2.4384	2.7135	1.0234	1.0213	2.2005	2.1015	3.4005	2.7564	2.0346
C2	1.5029		1.5454	2.4381	2.1030	2.1134	1.0989	1.0932	2.1868	2.1689	2.3251
C3	2.4384	1.5454		1.4615	2.8138	3.3272	2.1993	2.1549	1.0927	1.1015	1.9282
O4	2.7135	2.4381	1.4615		3.2540	3.5120	3.4051	2.6910	2.0796	2.1362	1.0027
H5	1.0234	2.1030	2.8138	3.2540		1.6720	2.4443	2.9568	3.8279	2.7208	2.6069
H6	1.0213	2.1134	3.3272	3.5120	1.6720		2.6570	2.3221	4.1880	3.7467	2.7664
H7	2.2005	1.0989	2.1993	3.4051	2.4443	2.6570		1.7845	2.5815	2.4882	3.3642
H8	2.1015	1.0932	2.1549	2.6910	2.9568	2.3221	1.7845		2.4654	3.0588	2.6322
H9	3.4005	2.1868	1.0927	2.0796	3.8279	4.1880	2.5815	2.4654		1.7812	2.8140
H10	2.7564	2.1689	1.1015	2.1362	2.7208	3.7467	2.4882	3.0588	1.7812		2.4659
H11	2.0346	2.3251	1.9282	1.0027	2.6069	2.7664	3.3642	2.6322	2.8140	2.4659

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	106.237		N1	C2	H7	114.620
N1	C2	H8	107.029		C2	N1	H5	111.282
C2	N1	H6	112.294		C2	C3	O4	108.320
C2	C3	H9	110.809		C2	C3	H10	108.895
C3	C2	H7	111.431		C3	C2	H8	108.282
C3	O4	H11	101.342		O4	C3	H9	108.147
O4	C3	H10	112.150		H5	N1	H6	109.714
H7	C2	H8	108.981		H9	C3	H10	108.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability