All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at MP2/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at MP2/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-209.453292
Energy at 298.15K	-209.462273
HF Energy	-209.050938
Nuclear repulsion energy	131.323163

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/LANL2DZ

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	3651	3517	4.03
2	A	3584	3451	28.79
3	A	3525	3395	0.98
4	A	3141	3025	49.43
5	A	3113	2998	36.90
6	A	3024	2912	88.79
7	A	3004	2893	66.09
8	A	1715	1652	41.21
9	A	1543	1486	1.40
10	A	1525	1469	4.03
11	A	1430	1378	17.64
12	A	1429	1377	28.99
13	A	1367	1317	18.08
14	A	1332	1283	5.69
15	A	1248	1202	24.67
16	A	1174	1131	20.11
17	A	1096	1056	10.44
18	A	1016	979	54.98
19	A	999	962	7.34
20	A	898	865	34.62
21	A	861	829	41.53
22	A	755	727	216.32
23	A	577	555	193.15
24	A	521	502	18.01
25	A	315	303	0.24
26	A	247	238	10.65
27	A	161	155	6.78

Unscaled Zero Point Vibrational Energy (zpe) 21624.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 20826.8 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/LANL2DZ

A	B	C
0.45016	0.18038	0.14657

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.394	-0.560	0.134
C2	-0.650	0.678	-0.283
C3	0.798	0.594	0.276
O4	1.439	-0.664	-0.167
H5	-1.709	-0.547	1.108
H6	-2.149	-0.833	-0.497
H7	-1.135	1.620	0.047
H8	-0.605	0.677	-1.386
H9	1.427	1.408	-0.117
H10	0.786	0.644	1.384
H11	0.747	-1.368	-0.097

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5039	2.4820	2.8510	1.0232	1.0213	2.1977	2.1134	3.4489	2.7866	2.3001
C2	1.5039		1.5546	2.4850	2.1346	2.1390	1.1106	1.1034	2.2074	2.2006	2.4843
C3	2.4820	1.5546		1.4799	2.8776	3.3648	2.2010	2.1767	1.1007	1.1088	1.9986
O4	2.8510	2.4850	1.4799		3.3985	3.6070	3.4481	2.7312	2.0722	2.1314	0.9901
H5	1.0232	2.1346	2.8776	3.3985		1.6887	2.4799	2.9893	3.8929	2.7785	2.8564
H6	1.0213	2.1390	3.3648	3.6070	1.6887		2.7095	2.3356	4.2369	3.7861	2.9721
H7	2.1977	1.1106	2.2010	3.4481	2.4799	2.7095		1.7954	2.5762	2.5363	3.5349
H8	2.1134	1.1034	2.1767	2.7312	2.9893	2.3356	1.7954		2.5040	3.0996	2.7700
H9	3.4489	2.2074	1.1007	2.0722	3.8929	4.2369	2.5762	2.5040		1.8021	2.8583
H10	2.7866	2.2006	1.1088	2.1314	2.7785	3.7861	2.5363	3.0996	1.8021		2.4988
H11	2.3001	2.4843	1.9986	0.9901	2.8564	2.9721	3.5349	2.7700	2.8583	2.4988

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.479		N1	C2	H7	113.551
N1	C2	H8	107.306		C2	N1	H5	113.928
C2	N1	H6	114.436		C2	C3	O4	109.927
C2	C3	H9	111.317		C2	C3	H10	110.304
C3	C2	H7	110.231		C3	C2	H8	108.770
C3	O4	H11	106.330		O4	C3	H9	105.896
O4	C3	H10	110.015		H5	N1	H6	111.380
H7	C2	H8	108.373		H9	C3	H10	109.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability