All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP4/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP4/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP4/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP4/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/TZVP

	hartrees
Energy at 0K	-209.938780
Energy at 298.15K	-209.947945
HF Energy	-209.183824
Nuclear repulsion energy	134.289602

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 MP4/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	3754	3615
2	A	3604	3471
3	A	3507	3377
4	A	3118	3003
5	A	3107	2992
6	A	3018	2906
7	A	2993	2882
8	A	1655	1594
9	A	1527	1471
10	A	1510	1454
11	A	1468	1414
12	A	1429	1376
13	A	1392	1340
14	A	1338	1289
15	A	1265	1218
16	A	1202	1158
17	A	1116	1075
18	A	1069	1029
19	A	1018	980
20	A	953	918
21	A	889	856
22	A	846	815
23	A	571	550
24	A	533	513
25	A	329	317
26	A	262	253
27	A	185	178

Unscaled Zero Point Vibrational Energy (zpe) 21829.3 cm^-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 21019.5 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 MP4/TZVP

A	B	C
0.48238	0.18603	0.15326

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

Geometric Data calculated at MP4/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.367	-0.565	0.122
C2	-0.633	0.647	-0.283
C3	0.780	0.557	0.278
O4	1.423	-0.628	-0.171
H5	-1.651	-0.491	1.095
H6	-2.213	-0.672	-0.427
H7	-1.105	1.584	0.043
H8	-0.574	0.650	-1.375
H9	1.381	1.404	-0.061
H10	0.737	0.589	1.379
H11	0.732	-1.305	-0.107

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4737	2.4277	2.8056	1.0164	1.0142	2.1670	2.0848	3.3856	2.7092	2.2371
C2	1.4737		1.5232	2.4218	2.0564	2.0632	1.0991	1.0934	2.1631	2.1549	2.3888
C3	2.4277	1.5232		1.4217	2.7703	3.3117	2.1598	2.1394	1.0925	1.1016	1.9028
O4	2.8056	2.4218	1.4217		3.3272	3.6449	3.3665	2.6595	2.0361	2.0866	0.9695
H5	1.0164	2.0564	2.7703	3.3272		1.6324	2.3896	2.9259	3.7575	2.6364	2.7903
H6	1.0142	2.0632	3.3117	3.6449	1.6324		2.5573	2.3094	4.1667	3.6818	3.0291
H7	2.1670	1.0991	2.1598	3.3665	2.3896	2.5573		1.7787	2.4949	2.4843	3.4277
H8	2.0848	1.0934	2.1394	2.6595	2.9259	2.3094	1.7787		2.4735	3.0508	2.6723
H9	3.3856	2.1631	1.0925	2.0361	3.7575	4.1667	2.4949	2.4735		1.7752	2.7868
H10	2.7092	2.1549	1.1016	2.0866	2.6364	3.6818	2.4843	3.0508	1.7752		2.4073
H11	2.2371	2.3888	1.9028	0.9695	2.7903	3.0291	3.4277	2.6723	2.7868	2.4073

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.191		N1	C2	H7	113.967
N1	C2	H8	107.689		C2	N1	H5	109.989
C2	N1	H6	110.695		C2	C3	O4	110.597
C2	C3	H9	110.497		C2	C3	H10	109.311
C3	C2	H7	109.842		C3	C2	H8	108.577
C3	O4	H11	103.844		O4	C3	H9	107.436
O4	C3	H10	110.940		H5	N1	H6	107.005
H7	C2	H8	108.437		H9	C3	H10	108.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability