All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-209.922293
Energy at 298.15K	-209.931498
HF Energy	-209.130548
Nuclear repulsion energy	134.844508

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 CCD/6-31G(2df,p)

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	3855	3651	59.49
2	A	3659	3465	3.76
3	A	3569	3381	1.16
4	A	3152	2986	32.61
5	A	3142	2976	26.10
6	A	3062	2901	51.89
7	A	3033	2873	53.51
8	A	1694	1605	30.01
9	A	1554	1472	0.21
10	A	1536	1455	5.30
11	A	1490	1412	74.06
12	A	1445	1369	15.95
13	A	1415	1340	3.66
14	A	1360	1288	2.06
15	A	1288	1220	25.84
16	A	1221	1157	4.80
17	A	1156	1095	58.44
18	A	1102	1044	26.19
19	A	1037	983	16.70
20	A	973	921	58.95
21	A	906	858	10.78
22	A	858	813	70.13
23	A	552	523	84.33
24	A	528	500	54.23
25	A	332	315	0.63
26	A	273	259	13.62
27	A	197	187	5.31

Unscaled Zero Point Vibrational Energy (zpe) 22194.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 21022.1 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 CCD/6-31G(2df,p)

A	B	C
0.48572	0.18799	0.15467

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

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.358	-0.567	0.119
C2	-0.634	0.648	-0.278
C3	0.783	0.551	0.276
O4	1.411	-0.626	-0.173
H5	-1.636	-0.495	1.091
H6	-2.213	-0.657	-0.414
H7	-1.108	1.581	0.052
H8	-0.579	0.665	-1.369
H9	1.383	1.399	-0.061
H10	0.745	0.588	1.376
H11	0.729	-1.301	-0.112

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4684	2.4195	2.7845	1.0135	1.0116	2.1634	2.0823	3.3772	2.7080	2.2237
C2	1.4684		1.5241	2.4110	2.0456	2.0531	1.0978	1.0926	2.1629	2.1539	2.3833
C3	2.4195	1.5241		1.4070	2.7582	3.3028	2.1646	2.1389	1.0924	1.1008	1.8926
O4	2.7845	2.4110	1.4070		3.3012	3.6318	3.3561	2.6563	2.0279	2.0769	0.9619
H5	1.0135	2.0456	2.7582	3.3012		1.6195	2.3811	2.9178	3.7452	2.6312	2.7727
H6	1.0116	2.0531	3.3028	3.6318	1.6195		2.5397	2.3084	4.1571	3.6744	3.0260
H7	2.1634	1.0978	2.1646	3.3561	2.3811	2.5397		1.7720	2.4996	2.4841	3.4212
H8	2.0823	1.0926	2.1389	2.6563	2.9178	2.3084	1.7720		2.4700	3.0485	2.6743
H9	3.3772	2.1629	1.0924	2.0279	3.7452	4.1571	2.4996	2.4700		1.7685	2.7784
H10	2.7080	2.1539	1.1008	2.0769	2.6312	3.6744	2.4841	3.0485	1.7685		2.4044
H11	2.2237	2.3833	1.8926	0.9619	2.7727	3.0260	3.4212	2.6743	2.7784	2.4044

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.888		N1	C2	H7	114.152
N1	C2	H8	107.896		C2	N1	H5	109.658
C2	N1	H6	110.400		C2	C3	O4	110.617
C2	C3	H9	110.423		C2	C3	H10	109.226
C3	C2	H7	110.238		C3	C2	H8	108.524
C3	O4	H11	104.479		O4	C3	H9	107.792
O4	C3	H10	111.239		H5	N1	H6	106.206
H7	C2	H8	107.996		H9	C3	H10	107.489

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability