All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-210.179171
Energy at 298.15K	-210.188386
HF Energy	-209.962497
Nuclear repulsion energy	134.771905

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 B2PLYP=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	3749	3749	65.08
2	A	3638	3638	1.43
3	A	3543	3543	0.26
4	A	3138	3138	43.22
5	A	3126	3126	34.05
6	A	3035	3035	74.02
7	A	2998	2998	76.08
8	A	1685	1685	29.48
9	A	1554	1554	0.35
10	A	1534	1534	4.17
11	A	1475	1475	84.71
12	A	1435	1435	17.38
13	A	1402	1402	5.46
14	A	1350	1350	2.64
15	A	1278	1278	25.42
16	A	1210	1210	9.08
17	A	1130	1130	54.32
18	A	1084	1084	32.49
19	A	1026	1026	10.82
20	A	954	954	65.21
21	A	897	897	12.81
22	A	845	845	87.40
23	A	591	591	138.38
24	A	544	544	12.79
25	A	333	333	0.50
26	A	279	279	14.37
27	A	195	195	6.73

Unscaled Zero Point Vibrational Energy (zpe) 22012.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22012.9 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 B2PLYP=FULL/6-31G**

A	B	C
0.47955	0.18995	0.15490

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.350	-0.565	0.120
C2	-0.633	0.657	-0.270
C3	0.791	0.557	0.267
O4	1.398	-0.641	-0.169
H5	-1.642	-0.505	1.090
H6	-2.191	-0.683	-0.433
H7	-1.106	1.588	0.071
H8	-0.592	0.683	-1.361
H9	1.395	1.392	-0.094
H10	0.768	0.619	1.367
H11	0.687	-1.298	-0.104

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4690	2.4210	2.7643	1.0150	1.0129	2.1668	2.0793	3.3775	2.7276	2.1764
C2	1.4690		1.5250	2.4130	2.0535	2.0609	1.0984	1.0918	2.1643	2.1549	2.3651
C3	2.4210	1.5250		1.4124	2.7792	3.3037	2.1676	2.1393	1.0920	1.1018	1.8947
O4	2.7643	2.4130	1.4124		3.2939	3.5989	3.3612	2.6712	2.0346	2.0840	0.9706
H5	1.0150	2.0535	2.7792	3.2939		1.6278	2.3883	2.9189	3.7714	2.6735	2.7349
H6	1.0129	2.0609	3.3037	3.5989	1.6278		2.5664	2.2987	4.1565	3.6992	2.9611
H7	2.1668	1.0984	2.1676	3.3612	2.3883	2.5664		1.7699	2.5140	2.4759	3.4022
H8	2.0793	1.0918	2.1393	2.6712	2.9189	2.2987	1.7699		2.4607	3.0484	2.6727
H9	3.3775	2.1643	1.0920	2.0346	3.7714	4.1565	2.5140	2.4607		1.7677	2.7819
H10	2.7276	2.1549	1.1018	2.0840	2.6735	3.6992	2.4759	3.0484	1.7677		2.4171
H11	2.1764	2.3651	1.8947	0.9706	2.7349	2.9611	3.4022	2.6727	2.7819	2.4171

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.906		N1	C2	H7	114.354
N1	C2	H8	107.671		C2	N1	H5	110.186
C2	N1	H6	110.939		C2	C3	O4	110.406
C2	C3	H9	110.494		C2	C3	H10	109.178
C3	C2	H7	110.376		C3	C2	H8	108.544
C3	O4	H11	103.776		O4	C3	H9	107.981
O4	C3	H10	111.373		H5	N1	H6	106.776
H7	C2	H8	107.827		H9	C3	H10	107.362

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability