All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP3/6-31G*

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

Geometric Data calculated at MP3/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP3/6-31G*

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

Geometric Data calculated at MP3/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-209.733468
Energy at 298.15K	-209.742723
HF Energy	-209.097342
Nuclear repulsion energy	134.542399

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 MP3/6-31G*

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	3745	3515	60.94
2	A	3630	3407	1.44
3	A	3540	3323	0.34
4	A	3159	2965	42.58
5	A	3151	2957	25.74
6	A	3062	2874	63.43
7	A	3037	2850	61.19
8	A	1732	1625	37.35
9	A	1580	1483	0.08
10	A	1562	1466	4.27
11	A	1504	1411	85.86
12	A	1458	1368	19.68
13	A	1425	1338	4.38
14	A	1371	1287	2.18
15	A	1299	1219	25.55
16	A	1228	1153	8.09
17	A	1160	1088	51.91
18	A	1108	1040	28.93
19	A	1049	984	21.59
20	A	989	928	79.30
21	A	917	860	12.29
22	A	874	821	72.80
23	A	580	544	148.16
24	A	546	512	26.14
25	A	342	321	0.39
26	A	279	262	15.80
27	A	203	191	5.74

Unscaled Zero Point Vibrational Energy (zpe) 22263.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 20896.4 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 MP3/6-31G*

A	B	C
0.48056	0.18846	0.15447

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.355	-0.565	0.122
C2	-0.632	0.652	-0.277
C3	0.785	0.557	0.274
O4	1.407	-0.634	-0.172
H5	-1.652	-0.488	1.093
H6	-2.201	-0.676	-0.431
H7	-1.110	1.588	0.050
H8	-0.578	0.666	-1.370
H9	1.394	1.397	-0.074
H10	0.755	0.600	1.376
H11	0.709	-1.310	-0.102

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4714	2.4217	2.7785	1.0181	1.0163	2.1686	2.0849	3.3834	2.7173	2.2060
C2	1.4714		1.5238	2.4127	2.0536	2.0615	1.1009	1.0944	2.1680	2.1586	2.3829
C3	2.4217	1.5238		1.4149	2.7751	3.3069	2.1696	2.1386	1.0943	1.1031	1.9056
O4	2.7785	2.4127	1.4149		3.3127	3.6173	3.3646	2.6577	2.0333	2.0836	0.9738
H5	1.0181	2.0536	2.7751	3.3127		1.6304	2.3857	2.9243	3.7669	2.6562	2.7708
H6	1.0163	2.0615	3.3069	3.6173	1.6304		2.5590	2.3063	4.1652	3.6919	2.9964
H7	2.1686	1.1009	2.1696	3.3646	2.3857	2.5590		1.7753	2.5142	2.4927	3.4250
H8	2.0849	1.0944	2.1386	2.6577	2.9243	2.3063	1.7753		2.4704	3.0532	2.6769
H9	3.3834	2.1680	1.0943	2.0333	3.7669	4.1652	2.5142	2.4704		1.7734	2.7923
H10	2.7173	2.1586	1.1031	2.0836	2.6562	3.6919	2.4927	3.0532	1.7734		2.4153
H11	2.2060	2.3829	1.9056	0.9738	2.7708	2.9964	3.4250	2.6769	2.7923	2.4153

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.895		N1	C2	H7	114.164
N1	C2	H8	107.796		C2	N1	H5	109.819
C2	N1	H6	110.600		C2	C3	O4	110.315
C2	C3	H9	110.737		C2	C3	H10	109.474
C3	C2	H7	110.465		C3	C2	H8	108.422
C3	O4	H11	104.302		O4	C3	H9	107.573
O4	C3	H10	111.075		H5	N1	H6	106.534
H7	C2	H8	107.936		H9	C3	H10	107.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability