All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/3-21G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/3-21G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-208.385828
Energy at 298.15K	-208.395099
HF Energy	-207.936726
Nuclear repulsion energy	132.865224

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 QCISD/3-21G*

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	3484	3349	0.00
2	A	3389	3257	30.48
3	A	3387	3255	11.58
4	A	3092	2971	36.97
5	A	3080	2960	27.48
6	A	3002	2885	53.16
7	A	2962	2847	65.63
8	A	1740	1672	23.06
9	A	1598	1536	0.72
10	A	1566	1505	5.06
11	A	1491	1433	115.26
12	A	1436	1380	0.85
13	A	1418	1363	2.27
14	A	1355	1303	1.85
15	A	1281	1231	20.65
16	A	1202	1155	16.12
17	A	1080	1038	1.59
18	A	1026	986	38.14
19	A	1010	970	7.71
20	A	936	899	61.73
21	A	856	823	10.89
22	A	815	783	121.82
23	A	688	661	153.14
24	A	540	519	11.37
25	A	337	324	1.41
26	A	300	288	14.13
27	A	206	198	8.86

Unscaled Zero Point Vibrational Energy (zpe) 21636.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 20794.5 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 QCISD/3-21G*

A	B	C
0.44314	0.19256	0.15305

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.336	-0.571	0.130
C2	-0.635	0.702	-0.273
C3	0.814	0.587	0.267
O4	1.370	-0.693	-0.170
H5	-1.636	-0.530	1.111
H6	-2.147	-0.766	-0.464
H7	-1.124	1.626	0.078
H8	-0.594	0.714	-1.370
H9	1.445	1.388	-0.137
H10	0.794	0.678	1.369
H11	0.575	-1.298	-0.102

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5081	2.4459	2.7254	1.0268	1.0245	2.2078	2.1099	3.4124	2.7627	2.0573
C2	1.5081		1.5507	2.4447	2.1063	2.1162	1.1030	1.0976	2.1946	2.1772	2.3433
C3	2.4459	1.5507		1.4627	2.8219	3.3370	2.2067	2.1634	1.0970	1.1059	1.9357
O4	2.7254	2.4447	1.4627		3.2720	3.5305	3.4145	2.6979	2.0827	2.1403	1.0017
H5	1.0268	2.1063	2.8219	3.2720		1.6732	2.4448	2.9647	3.8382	2.7260	2.6360
H6	1.0245	2.1162	3.3370	3.5305	1.6732		2.6576	2.3286	4.2016	3.7548	2.7970
H7	2.2078	1.1030	2.2067	3.4145	2.4448	2.6576		1.7916	2.5890	2.4986	3.3860
H8	2.1099	1.0976	2.1634	2.6979	2.9647	2.3286	1.7916		2.4768	3.0713	2.6499
H9	3.4124	2.1946	1.0970	2.0827	3.8382	4.2016	2.5890	2.4768		1.7882	2.8237
H10	2.7627	2.1772	1.1059	2.1403	2.7260	3.7548	2.4986	3.0713	1.7882		2.4731
H11	2.0573	2.3433	1.9357	1.0017	2.6360	2.7970	3.3860	2.6499	2.8237	2.4731

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	106.183		N1	C2	H7	114.568
N1	C2	H8	107.084		C2	N1	H5	110.959
C2	N1	H6	111.931		C2	C3	O4	108.406
C2	C3	H9	110.805		C2	C3	H10	108.931
C3	C2	H7	111.404		C3	C2	H8	108.337
C3	O4	H11	101.899		O4	C3	H9	108.055
O4	C3	H10	112.124		H5	N1	H6	109.301
H7	C2	H8	109.010		H9	C3	H10	108.532

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability