All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-210.180202
Energy at 298.15K	-210.189450
HF Energy	-209.964236
Nuclear repulsion energy	134.654626

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 B2PLYP=FULL/cc-pVDZ

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	3695	3542	82.19
2	A	3584	3435	1.55
3	A	3497	3352	0.29
4	A	3111	2982	46.78
5	A	3101	2972	35.75
6	A	3011	2886	76.52
7	A	2965	2842	84.42
8	A	1651	1583	22.30
9	A	1508	1446	0.17
10	A	1490	1428	12.34
11	A	1466	1405	87.02
12	A	1415	1356	12.09
13	A	1379	1321	1.01
14	A	1331	1276	2.62
15	A	1264	1212	20.02
16	A	1198	1148	5.51
17	A	1128	1081	56.93
18	A	1080	1035	26.05
19	A	1020	977	12.80
20	A	953	913	63.95
21	A	898	861	10.65
22	A	845	810	61.68
23	A	603	578	117.70
24	A	547	524	9.20
25	A	332	318	0.60
26	A	285	273	13.38
27	A	199	191	7.13

Unscaled Zero Point Vibrational Energy (zpe) 21777.9 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 20874.1 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 B2PLYP=FULL/cc-pVDZ

A	B	C
0.47589	0.19126	0.15534

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.341	-0.569	0.117
C2	-0.633	0.661	-0.267
C3	0.794	0.557	0.264
O4	1.390	-0.647	-0.169
H5	-1.632	-0.507	1.095
H6	-2.201	-0.667	-0.421
H7	-1.111	1.597	0.085
H8	-0.597	0.695	-1.367
H9	1.406	1.396	-0.104
H10	0.775	0.627	1.373
H11	0.660	-1.289	-0.110

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4708	2.4188	2.7471	1.0218	1.0194	2.1784	2.0866	3.3845	2.7362	2.1384
C2	1.4708		1.5265	2.4113	2.0535	2.0608	1.1075	1.1012	2.1731	2.1616	2.3451
C3	2.4188	1.5265		1.4111	2.7771	3.3078	2.1775	2.1477	1.1011	1.1118	1.8879
O4	2.7471	2.4113	1.4111		3.2787	3.6001	3.3691	2.6800	2.0439	2.0926	0.9738
H5	1.0218	2.0535	2.7771	3.2787		1.6270	2.3910	2.9284	3.7798	2.6757	2.7047
H6	1.0194	2.0608	3.3078	3.6001	1.6270		2.5632	2.3070	4.1671	3.7084	2.9444
H7	2.1784	1.1075	2.1775	3.3691	2.3910	2.5632		1.7850	2.5312	2.4805	3.3908
H8	2.0866	1.1012	2.1477	2.6800	2.9284	2.3070	1.7850		2.4688	3.0647	2.6633
H9	3.3845	2.1731	1.1011	2.0439	3.7798	4.1671	2.5312	2.4688		1.7806	2.7862
H10	2.7362	2.1616	1.1118	2.0926	2.6757	3.7084	2.4805	3.0647	1.7806		2.4255
H11	2.1384	2.3451	1.8879	0.9738	2.7047	2.9444	3.3908	2.6633	2.7862	2.4255

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.594		N1	C2	H7	114.595
N1	C2	H8	107.579		C2	N1	H5	109.627
C2	N1	H6	110.389		C2	C3	O4	110.276
C2	C3	H9	110.544		C2	C3	H10	109.024
C3	C2	H7	110.511		C3	C2	H8	108.552
C3	O4	H11	103.139		O4	C3	H9	108.266
O4	C3	H10	111.536		H5	N1	H6	105.703
H7	C2	H8	107.835		H9	C3	H10	107.152

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability