All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-209.869025
Energy at 298.15K	-209.878304
HF Energy	-209.146811
Nuclear repulsion energy	135.099408

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 MP2=FULL/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	3747	3549	55.04
2	A	3663	3469	3.32
3	A	3564	3375	0.49
4	A	3155	2989	42.48
5	A	3146	2980	26.10
6	A	3050	2889	68.44
7	A	3020	2861	71.55
8	A	1739	1647	44.11
9	A	1555	1473	0.74
10	A	1534	1453	8.05
11	A	1482	1404	84.21
12	A	1441	1365	9.44
13	A	1408	1334	4.75
14	A	1361	1289	1.83
15	A	1289	1220	25.74
16	A	1219	1155	11.30
17	A	1147	1086	53.06
18	A	1100	1041	35.26
19	A	1035	981	13.37
20	A	971	920	86.21
21	A	911	863	12.55
22	A	863	817	76.16
23	A	617	584	156.41
24	A	545	516	12.47
25	A	342	324	0.37
26	A	275	260	15.87
27	A	205	194	6.26

Unscaled Zero Point Vibrational Energy (zpe) 22191.6 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 21017.7 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 MP2=FULL/6-311G*

A	B	C
0.48014	0.19144	0.15625

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.346	-0.558	0.126
C2	-0.627	0.657	-0.276
C3	0.789	0.556	0.270
O4	1.388	-0.642	-0.169
H5	-1.660	-0.478	1.086
H6	-2.163	-0.705	-0.452
H7	-1.105	1.591	0.051
H8	-0.571	0.664	-1.367
H9	1.403	1.386	-0.087
H10	0.760	0.606	1.370
H11	0.680	-1.296	-0.097

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4677	2.4130	2.7515	1.0128	1.0110	2.1638	2.0791	3.3742	2.7092	2.1680
C2	1.4677		1.5209	2.3998	2.0512	2.0596	1.0989	1.0926	2.1656	2.1530	2.3567
C3	2.4130	1.5209		1.4098	2.7813	3.2900	2.1690	2.1308	1.0922	1.1019	1.8916
O4	2.7515	2.3998	1.4098		3.3007	3.5626	3.3538	2.6417	2.0296	2.0787	0.9666
H5	1.0128	2.0512	2.7813	3.3007		1.6331	2.3785	2.9160	3.7730	2.6674	2.7471
H6	1.0110	2.0596	3.2900	3.5626	1.6331		2.5771	2.2897	4.1497	3.6852	2.9253
H7	2.1638	1.0989	2.1690	3.3538	2.3785	2.5771		1.7762	2.5202	2.4874	3.3974
H8	2.0791	1.0926	2.1308	2.6417	2.9160	2.2897	1.7762		2.4611	3.0441	2.6494
H9	3.3742	2.1656	1.0922	2.0296	3.7730	4.1497	2.5202	2.4611		1.7737	2.7779
H10	2.7092	2.1530	1.1019	2.0787	2.6674	3.6852	2.4874	3.0441	1.7737		2.4035
H11	2.1680	2.3567	1.8916	0.9666	2.7471	2.9253	3.3974	2.6494	2.7779	2.4035

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.670		N1	C2	H7	114.158
N1	C2	H8	107.686		C2	N1	H5	110.215
C2	N1	H6	111.045		C2	C3	O4	109.880
C2	C3	H9	110.877		C2	C3	H10	109.307
C3	C2	H7	110.737		C3	C2	H8	108.109
C3	O4	H11	103.936		O4	C3	H9	107.757
O4	C3	H10	111.117		H5	N1	H6	107.604
H7	C2	H8	108.286		H9	C3	H10	107.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability