All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP

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

Geometric Data calculated at CCSD(T)=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP

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

Geometric Data calculated at CCSD(T)=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)=FULL/TZVP

	hartrees
Energy at 0K	-210.009545
Energy at 298.15K	-210.018714
HF Energy	-209.184094
Nuclear repulsion energy	134.377860

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(T)=FULL/TZVP

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	3770	3604
2	A	3602	3443
3	A	3508	3354
4	A	3111	2974
5	A	3100	2963
6	A	3012	2880
7	A	2988	2857
8	A	1657	1584
9	A	1529	1462
10	A	1511	1444
11	A	1473	1408
12	A	1432	1369
13	A	1396	1334
14	A	1341	1282
15	A	1267	1211
16	A	1205	1152
17	A	1122	1073
18	A	1074	1027
19	A	1019	974
20	A	955	913
21	A	890	851
22	A	847	810
23	A	570	545
24	A	533	510
25	A	330	316
26	A	261	250
27	A	186	178

Unscaled Zero Point Vibrational Energy (zpe) 21843.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 20882.8 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 CCSD(T)=FULL/TZVP

A	B	C
0.48367	0.18606	0.15340

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

Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.368	-0.564	0.122
C2	-0.633	0.646	-0.283
C3	0.780	0.556	0.278
O4	1.422	-0.627	-0.171
H5	-1.653	-0.490	1.094
H6	-2.212	-0.673	-0.428
H7	-1.104	1.583	0.042
H8	-0.573	0.650	-1.374
H9	1.380	1.404	-0.059
H10	0.738	0.587	1.378
H11	0.735	-1.307	-0.106

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4724	2.4272	2.8056	1.0159	1.0137	2.1650	2.0837	3.3842	2.7082	2.2420
C2	1.4724		1.5229	2.4195	2.0559	2.0626	1.0986	1.0929	2.1620	2.1542	2.3908
C3	2.4272	1.5229		1.4189	2.7709	3.3108	2.1591	2.1384	1.0921	1.1010	1.9024
O4	2.8056	2.4195	1.4189		3.3279	3.6433	3.3634	2.6569	2.0342	2.0839	0.9683
H5	1.0159	2.0559	2.7709	3.3279		1.6321	2.3886	2.9250	3.7567	2.6371	2.7951
H6	1.0137	2.0626	3.3108	3.6433	1.6321		2.5571	2.3082	4.1652	3.6810	3.0320
H7	2.1650	1.0986	2.1591	3.3634	2.3886	2.5571		1.7776	2.4925	2.4839	3.4292
H8	2.0837	1.0929	2.1384	2.6569	2.9250	2.3082	1.7776		2.4726	3.0495	2.6738
H9	3.3842	2.1620	1.0921	2.0342	3.7567	4.1652	2.4925	2.4726		1.7737	2.7864
H10	2.7082	2.1542	1.1010	2.0839	2.6371	3.6810	2.4839	3.0495	1.7737		2.4060
H11	2.2420	2.3908	1.9024	0.9683	2.7951	3.0320	3.4292	2.6738	2.7864	2.4060

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.244		N1	C2	H7	113.932
N1	C2	H8	107.715		C2	N1	H5	110.072
C2	N1	H6	110.774		C2	C3	O4	110.614
C2	C3	H9	110.455		C2	C3	H10	109.315
C3	C2	H7	109.845		C3	C2	H8	108.555
C3	O4	H11	104.076		O4	C3	H9	107.503
O4	C3	H10	110.951		H5	N1	H6	107.056
H7	C2	H8	108.411		H9	C3	H10	107.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability