All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP3=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP3=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-209.748542
Energy at 298.15K	-209.757805
HF Energy	-209.097430
Nuclear repulsion energy	134.654630

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=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	3746	3515	61.48
2	A	3632	3408	1.52
3	A	3542	3323	0.36
4	A	3160	2965	42.28
5	A	3151	2957	25.76
6	A	3063	2874	63.19
7	A	3037	2849	61.44
8	A	1733	1626	37.64
9	A	1581	1484	0.09
10	A	1563	1466	4.34
11	A	1505	1412	85.40
12	A	1459	1369	19.49
13	A	1427	1339	4.71
14	A	1373	1288	2.15
15	A	1300	1220	26.05
16	A	1230	1154	7.98
17	A	1161	1090	52.69
18	A	1110	1041	28.96
19	A	1050	985	20.92
20	A	989	928	79.17
21	A	918	861	12.31
22	A	875	821	74.20
23	A	582	546	149.89
24	A	547	513	24.21
25	A	343	322	0.39
26	A	280	263	15.82
27	A	204	192	5.74

Unscaled Zero Point Vibrational Energy (zpe) 22278.5 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 20904.0 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=FULL/6-31G*

A	B	C
0.48129	0.18884	0.15480

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.354	-0.565	0.122
C2	-0.631	0.651	-0.278
C3	0.784	0.556	0.274
O4	1.405	-0.633	-0.171
H5	-1.650	-0.488	1.093
H6	-2.199	-0.677	-0.431
H7	-1.109	1.588	0.049
H8	-0.576	0.664	-1.370
H9	1.393	1.397	-0.073
H10	0.753	0.599	1.376
H11	0.707	-1.309	-0.104

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4699	2.4189	2.7754	1.0178	1.0160	2.1673	2.0835	3.3805	2.7137	2.2032
C2	1.4699		1.5223	2.4101	2.0525	2.0608	1.1006	1.0941	2.1665	2.1568	2.3803
C3	2.4189	1.5223		1.4135	2.7722	3.3043	2.1681	2.1370	1.0940	1.1029	1.9044
O4	2.7754	2.4101	1.4135		3.3094	3.6138	3.3619	2.6547	2.0323	2.0823	0.9737
H5	1.0178	2.0525	2.7722	3.3094		1.6303	2.3852	2.9232	3.7637	2.6522	2.7681
H6	1.0160	2.0608	3.3043	3.6138	1.6303		2.5586	2.3056	4.1629	3.6886	2.9924
H7	2.1673	1.1006	2.1681	3.3619	2.3852	2.5586		1.7747	2.5122	2.4913	3.4225
H8	2.0835	1.0941	2.1370	2.6547	2.9232	2.3056	1.7747		2.4693	3.0514	2.6734
H9	3.3805	2.1665	1.0940	2.0323	3.7637	4.1629	2.5122	2.4693		1.7729	2.7913
H10	2.7137	2.1568	1.1029	2.0823	2.6522	3.6886	2.4913	3.0514	1.7729		2.4144
H11	2.2032	2.3803	1.9044	0.9737	2.7681	2.9924	3.4225	2.6734	2.7913	2.4144

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.872		N1	C2	H7	114.182
N1	C2	H8	107.806		C2	N1	H5	109.855
C2	N1	H6	110.663		C2	C3	O4	110.302
C2	C3	H9	110.743		C2	C3	H10	109.456
C3	C2	H7	110.474		C3	C2	H8	108.419
C3	O4	H11	104.315		O4	C3	H9	107.603
O4	C3	H10	111.086		H5	N1	H6	106.565
H7	C2	H8	107.925		H9	C3	H10	107.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability