All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CID/6-311G*

Rotational Constants (cm^-1) from geometry optimized at CID/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CID/6-311G*

Rotational Constants (cm^-1) from geometry optimized at CID/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-209.733149
Energy at 298.15K	-209.742455
HF Energy	-209.148351
Nuclear repulsion energy	135.316344

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 CID/6-311G*

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	3954	3674	49.74
2	A	3749	3483	2.11
3	A	3664	3404	0.35
4	A	3204	2977	52.66
5	A	3192	2966	32.85
6	A	3106	2886	76.71
7	A	3082	2863	69.10
8	A	1790	1663	44.51
9	A	1595	1482	0.54
10	A	1576	1465	6.48
11	A	1532	1424	79.03
12	A	1489	1383	18.55
13	A	1453	1350	6.60
14	A	1402	1303	2.52
15	A	1325	1231	30.19
16	A	1254	1165	8.65
17	A	1194	1109	76.28
18	A	1136	1055	22.41
19	A	1064	989	20.01
20	A	999	928	84.11
21	A	930	864	13.57
22	A	886	823	77.94
23	A	583	542	145.89
24	A	545	506	41.29
25	A	344	320	0.69
26	A	278	258	14.83
27	A	202	188	5.72

Unscaled Zero Point Vibrational Energy (zpe) 22764.0 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 21150.1 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 CID/6-311G*

A	B	C
0.49012	0.18872	0.15537

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

Geometric Data calculated at CID/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.361	-0.555	0.124
C2	-0.629	0.645	-0.276
C3	0.784	0.549	0.272
O4	1.403	-0.626	-0.170
H5	-1.667	-0.481	1.079
H6	-2.178	-0.689	-0.445
H7	-1.100	1.578	0.047
H8	-0.573	0.656	-1.363
H9	1.387	1.387	-0.071
H10	0.755	0.587	1.368
H11	0.742	-1.310	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4619	2.4178	2.7811	1.0058	1.0040	2.1507	2.0730	3.3709	2.7077	2.2454
C2	1.4619		1.5187	2.3993	2.0451	2.0514	1.0943	1.0884	2.1576	2.1492	2.3940
C3	2.4178	1.5187		1.3999	2.7788	3.2898	2.1591	2.1280	1.0876	1.0965	1.8959
O4	2.7811	2.3993	1.3999		3.3176	3.5924	3.3429	2.6411	2.0158	2.0630	0.9538
H5	1.0058	2.0451	2.7788	3.3176		1.6208	2.3722	2.9072	3.7601	2.6628	2.8063
H6	1.0040	2.0514	3.2898	3.5924	1.6208		2.5579	2.2859	4.1422	3.6764	3.0052
H7	2.1507	1.0943	2.1591	3.3429	2.3722	2.5579		1.7651	2.4973	2.4836	3.4285
H8	2.0730	1.0884	2.1280	2.6411	2.9072	2.2859	1.7651		2.4590	3.0372	2.6818
H9	3.3709	2.1576	1.0876	2.0158	3.7601	4.1422	2.4973	2.4590		1.7630	2.7730
H10	2.7077	2.1492	1.0965	2.0630	2.6628	3.6764	2.4836	3.0372	1.7630		2.3976
H11	2.2454	2.3940	1.8959	0.9538	2.8063	3.0052	3.4285	2.6818	2.7730	2.3976

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.410		N1	C2	H7	113.798
N1	C2	H8	107.854		C2	N1	H5	110.578
C2	N1	H6	111.228		C2	C3	O4	110.521
C2	C3	H9	110.667		C2	C3	H10	109.473
C3	C2	H7	110.390		C3	C2	H8	108.288
C3	O4	H11	105.755		O4	C3	H9	107.607
O4	C3	H10	110.873		H5	N1	H6	107.494
H7	C2	H8	107.941		H9	C3	H10	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability