All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

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

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-209.758608
Energy at 298.15K	-209.767850
HF Energy	-209.096940
Nuclear repulsion energy	134.441644

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 CCSD=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	3707	3521	54.94
2	A	3588	3407	0.60
3	A	3497	3321	0.24
4	A	3127	2970	44.71
5	A	3118	2961	27.09
6	A	3029	2877	66.67
7	A	3003	2852	63.77
8	A	1724	1638	35.30
9	A	1571	1492	0.04
10	A	1552	1475	4.20
11	A	1496	1421	83.82
12	A	1452	1379	19.64
13	A	1419	1348	4.08
14	A	1365	1297	2.08
15	A	1294	1229	25.09
16	A	1221	1160	9.23
17	A	1151	1093	47.07
18	A	1099	1044	30.07
19	A	1045	992	22.12
20	A	986	936	79.46
21	A	912	866	13.14
22	A	871	827	69.87
23	A	577	548	147.31
24	A	543	516	26.11
25	A	341	324	0.41
26	A	278	264	15.78
27	A	204	193	5.71

Unscaled Zero Point Vibrational Energy (zpe) 22083.8 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 20975.2 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 CCSD=FULL/6-31G*

A	B	C
0.48049	0.18808	0.15433

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

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.356	-0.566	0.122
C2	-0.632	0.651	-0.279
C3	0.783	0.556	0.275
O4	1.410	-0.632	-0.172
H5	-1.656	-0.484	1.094
H6	-2.204	-0.677	-0.432
H7	-1.112	1.589	0.046
H8	-0.576	0.662	-1.374
H9	1.393	1.400	-0.069
H10	0.750	0.598	1.379
H11	0.714	-1.313	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4716	2.4206	2.7819	1.0206	1.0187	2.1704	2.0866	3.3848	2.7146	2.2112
C2	1.4716		1.5228	2.4136	2.0550	2.0634	1.1030	1.0963	2.1691	2.1590	2.3872
C3	2.4206	1.5228		1.4160	2.7759	3.3081	2.1706	2.1397	1.0962	1.1052	1.9074
O4	2.7819	2.4136	1.4160		3.3204	3.6228	3.3676	2.6575	2.0345	2.0868	0.9761
H5	1.0206	2.0550	2.7759	3.3204		1.6325	2.3864	2.9276	3.7685	2.6537	2.7795
H6	1.0187	2.0634	3.3081	3.6228	1.6325		2.5607	2.3087	4.1690	3.6917	3.0042
H7	2.1704	1.1030	2.1706	3.3676	2.3864	2.5607		1.7782	2.5148	2.4954	3.4316
H8	2.0866	1.0963	2.1397	2.6575	2.9276	2.3087	1.7782		2.4744	3.0563	2.6813
H9	3.3848	2.1691	1.0962	2.0345	3.7685	4.1690	2.5148	2.4744		1.7762	2.7963
H10	2.7146	2.1590	1.1052	2.0868	2.6537	3.6917	2.4954	3.0563	1.7762		2.4157
H11	2.2112	2.3872	1.9074	0.9761	2.7795	3.0042	3.4316	2.6813	2.7963	2.4157

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.865		N1	C2	H7	114.156
N1	C2	H8	107.796		C2	N1	H5	109.762
C2	N1	H6	110.581		C2	C3	O4	110.373
C2	C3	H9	110.778		C2	C3	H10	109.450
C3	C2	H7	110.495		C3	C2	H8	108.466
C3	O4	H11	104.249		O4	C3	H9	107.482
O4	C3	H10	111.129		H5	N1	H6	106.353
H7	C2	H8	107.902		H9	C3	H10	107.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability