All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCD/6-31+G**

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

Geometric Data calculated at CCD/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCD/6-31+G**

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

Geometric Data calculated at CCD/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-209.820557
Energy at 298.15K	-209.829735
HF Energy	-209.126494
Nuclear repulsion energy	134.272985

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/6-31+G**

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	3860	3638	58.89
2	A	3689	3476	4.50
3	A	3590	3383	0.28
4	A	3178	2994	40.51
5	A	3166	2983	26.94
6	A	3078	2900	71.79
7	A	3062	2885	52.71
8	A	1708	1609	39.22
9	A	1567	1476	0.82
10	A	1552	1463	3.07
11	A	1485	1399	47.87
12	A	1449	1365	24.12
13	A	1405	1324	9.05
14	A	1362	1283	3.24
15	A	1285	1210	23.38
16	A	1213	1143	8.47
17	A	1151	1084	46.53
18	A	1098	1035	40.94
19	A	1032	973	12.20
20	A	962	906	72.99
21	A	908	855	17.38
22	A	856	806	88.73
23	A	557	525	105.47
24	A	531	500	63.42
25	A	335	315	0.58
26	A	264	248	11.52
27	A	188	177	5.20

Unscaled Zero Point Vibrational Energy (zpe) 22263.3 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 20978.7 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/6-31+G**

A	B	C
0.48511	0.18487	0.15262

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.373	-0.561	0.124
C2	-0.635	0.644	-0.282
C3	0.779	0.557	0.277
O4	1.428	-0.623	-0.170
H5	-1.684	-0.489	1.086
H6	-2.196	-0.701	-0.448
H7	-1.105	1.581	0.042
H8	-0.583	0.652	-1.371
H9	1.379	1.401	-0.063
H10	0.744	0.587	1.374
H11	0.770	-1.327	-0.097

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4698	2.4293	2.8174	1.0140	1.0120	2.1599	2.0814	3.3845	2.7128	2.2869
C2	1.4698		1.5228	2.4243	2.0626	2.0668	1.0966	1.0910	2.1627	2.1555	2.4283
C3	2.4293	1.5228		1.4191	2.7954	3.3098	2.1565	2.1397	1.0900	1.0981	1.9209
O4	2.8174	2.4243	1.4191		3.3595	3.6356	3.3643	2.6670	2.0272	2.0776	0.9667
H5	1.0140	2.0626	2.7954	3.3595		1.6314	2.3891	2.9249	3.7781	2.6711	2.8513
H6	1.0120	2.0668	3.3098	3.6356	1.6314		2.5763	2.2990	4.1645	3.6904	3.0517
H7	2.1599	1.0966	2.1565	3.3643	2.3891	2.5763		1.7700	2.4923	2.4856	3.4630
H8	2.0814	1.0910	2.1397	2.6670	2.9249	2.2990	1.7700		2.4736	3.0495	2.7151
H9	3.3845	2.1627	1.0900	2.0272	3.7781	4.1645	2.4923	2.4736		1.7695	2.7954
H10	2.7128	2.1555	1.0981	2.0776	2.6711	3.6904	2.4856	3.0495	1.7695		2.4143
H11	2.2869	2.4283	1.9209	0.9667	2.8513	3.0517	3.4630	2.7151	2.7954	2.4143

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.526		N1	C2	H7	113.826
N1	C2	H8	107.824		C2	N1	H5	110.951
C2	N1	H6	111.431		C2	C3	O4	110.936
C2	C3	H9	110.643		C2	C3	H10	109.591
C3	C2	H7	109.762		C3	C2	H8	108.768
C3	O4	H11	105.683		O4	C3	H9	107.059
O4	C3	H10	110.602		H5	N1	H6	107.266
H7	C2	H8	108.016		H9	C3	H10	107.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability