All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP3/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP3/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP3/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP3/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/TZVP

	hartrees
Energy at 0K	-209.905494
Energy at 298.15K	-209.914704
HF Energy	-209.185076
Nuclear repulsion energy	134.706804

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 MP3/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	3867	3617	57.59
2	A	3670	3432	2.72
3	A	3580	3348	0.58
4	A	3158	2953	42.16
5	A	3146	2943	29.38
6	A	3064	2865	64.74
7	A	3039	2842	59.66
8	A	1681	1572	34.91
9	A	1548	1448	1.56
10	A	1530	1431	4.59
11	A	1496	1399	56.76
12	A	1452	1358	14.91
13	A	1418	1326	5.96
14	A	1361	1273	2.47
15	A	1286	1203	23.75
16	A	1225	1146	7.48
17	A	1152	1077	53.02
18	A	1100	1029	28.04
19	A	1032	965	13.87
20	A	967	904	67.84
21	A	906	847	16.27
22	A	857	802	78.80
23	A	568	531	125.77
24	A	537	502	29.37
25	A	333	311	0.79
26	A	267	249	15.68
27	A	188	176	6.23

Unscaled Zero Point Vibrational Energy (zpe) 22213.2 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 20773.8 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 MP3/TZVP

A	B	C
0.48826	0.18613	0.15368

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

Geometric Data calculated at MP3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.370	-0.561	0.121
C2	-0.632	0.643	-0.280
C3	0.780	0.552	0.276
O4	1.421	-0.623	-0.170
H5	-1.659	-0.490	1.088
H6	-2.205	-0.673	-0.434
H7	-1.099	1.578	0.046
H8	-0.574	0.652	-1.369
H9	1.375	1.400	-0.061
H10	0.740	0.585	1.373
H11	0.751	-1.310	-0.102

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4673	2.4257	2.8070	1.0114	1.0093	2.1573	2.0790	3.3779	2.7073	2.2599
C2	1.4673		1.5206	2.4148	2.0516	2.0567	1.0954	1.0902	2.1563	2.1491	2.3991
C3	2.4257	1.5206		1.4113	2.7737	3.3043	2.1532	2.1332	1.0893	1.0980	1.9000
O4	2.8070	2.4148	1.4113		3.3300	3.6367	3.3532	2.6540	2.0269	2.0750	0.9623
H5	1.0114	2.0516	2.7737	3.3300		1.6268	2.3827	2.9181	3.7544	2.6440	2.8094
H6	1.0093	2.0567	3.3043	3.6367	1.6268		2.5543	2.3002	4.1540	3.6770	3.0420
H7	2.1573	1.0954	2.1532	3.3532	2.3827	2.5543		1.7712	2.4821	2.4752	3.4327
H8	2.0790	1.0902	2.1332	2.6540	2.9181	2.3002	1.7712		2.4638	3.0412	2.6847
H9	3.3779	2.1563	1.0893	2.0269	3.7544	4.1540	2.4821	2.4638		1.7673	2.7813
H10	2.7073	2.1491	1.0980	2.0750	2.6440	3.6770	2.4752	3.0412	1.7673		2.4009
H11	2.2599	2.3991	1.9000	0.9623	2.8094	3.0420	3.4327	2.6847	2.7813	2.4009

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.537		N1	C2	H7	113.875
N1	C2	H8	107.853		C2	N1	H5	110.370
C2	N1	H6	110.941		C2	C3	O4	110.843
C2	C3	H9	110.324		C2	C3	H10	109.248
C3	C2	H7	109.715		C3	C2	H8	108.457
C3	O4	H11	104.767		O4	C3	H9	107.611
O4	C3	H10	110.958		H5	N1	H6	107.237
H7	C2	H8	108.264		H9	C3	H10	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability