All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-209.832967
Energy at 298.15K	-209.842164
HF Energy	-209.126814
Nuclear repulsion energy	134.550786

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/6-31+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	3883	3618	62.36
2	A	3716	3462	5.35
3	A	3620	3372	0.54
4	A	3198	2980	40.29
5	A	3187	2969	26.84
6	A	3098	2886	69.82
7	A	3080	2870	54.57
8	A	1713	1596	40.39
9	A	1572	1465	0.93
10	A	1558	1451	3.27
11	A	1490	1388	51.35
12	A	1453	1353	22.68
13	A	1411	1314	8.88
14	A	1367	1273	3.25
15	A	1289	1201	24.07
16	A	1219	1136	7.79
17	A	1156	1077	50.21
18	A	1104	1028	39.71
19	A	1035	964	11.48
20	A	963	897	71.19
21	A	912	849	15.96
22	A	856	798	93.73
23	A	564	525	119.28
24	A	536	499	48.80
25	A	336	313	0.54
26	A	266	247	11.43
27	A	189	176	5.28

Unscaled Zero Point Vibrational Energy (zpe) 22384.0 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 20853.0 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/6-31+G**

A	B	C
0.48573	0.18606	0.15336

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.369	-0.559	0.124
C2	-0.634	0.645	-0.280
C3	0.779	0.556	0.275
O4	1.422	-0.625	-0.169
H5	-1.677	-0.491	1.085
H6	-2.189	-0.702	-0.448
H7	-1.102	1.579	0.045
H8	-0.582	0.655	-1.368
H9	1.379	1.397	-0.066
H10	0.745	0.588	1.370
H11	0.759	-1.323	-0.100

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4679	2.4253	2.8070	1.0116	1.0096	2.1568	2.0780	3.3785	2.7091	2.2721
C2	1.4679		1.5211	2.4190	2.0598	2.0643	1.0941	1.0886	2.1593	2.1515	2.4179
C3	2.4253	1.5211		1.4161	2.7902	3.3040	2.1536	2.1358	1.0877	1.0958	1.9161
O4	2.8070	2.4190	1.4161		3.3457	3.6225	3.3574	2.6624	2.0249	2.0736	0.9647
H5	1.0116	2.0598	2.7902	3.3457		1.6294	2.3872	2.9201	3.7720	2.6668	2.8341
H6	1.0096	2.0643	3.3040	3.6225	1.6294		2.5747	2.2958	4.1571	3.6847	3.0330
H7	2.1568	1.0941	2.1536	3.3574	2.3872	2.5747		1.7664	2.4898	2.4796	3.4505
H8	2.0780	1.0886	2.1358	2.6624	2.9201	2.2958	1.7664		2.4678	3.0431	2.7047
H9	3.3785	2.1593	1.0877	2.0249	3.7720	4.1571	2.4898	2.4678		1.7659	2.7895
H10	2.7091	2.1515	1.0958	2.0736	2.6668	3.6847	2.4796	3.0431	1.7659		2.4112
H11	2.2721	2.4179	1.9161	0.9647	2.8341	3.0330	3.4505	2.7047	2.7895	2.4112

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.456		N1	C2	H7	113.874
N1	C2	H8	107.827		C2	N1	H5	111.012
C2	N1	H6	111.524		C2	C3	O4	110.839
C2	C3	H9	110.627		C2	C3	H10	109.523
C3	C2	H7	109.790		C3	C2	H8	108.721
C3	O4	H11	105.613		O4	C3	H9	107.212
O4	C3	H10	110.632		H5	N1	H6	107.446
H7	C2	H8	108.050		H9	C3	H10	107.946

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability