All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-209.818389
Energy at 298.15K	-209.827658
HF Energy	-209.122635
Nuclear repulsion energy	134.526348

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/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	3829	3600	72.22
2	A	3631	3414	1.24
3	A	3546	3334	0.26
4	A	3146	2959	48.72
5	A	3137	2950	33.35
6	A	3053	2871	65.64
7	A	3015	2835	74.91
8	A	1670	1570	24.75
9	A	1527	1436	0.07
10	A	1510	1420	17.59
11	A	1494	1404	79.29
12	A	1436	1350	14.00
13	A	1402	1318	0.29
14	A	1351	1270	2.30
15	A	1281	1204	19.04
16	A	1215	1143	3.47
17	A	1159	1090	62.45
18	A	1103	1037	18.61
19	A	1037	975	21.56
20	A	978	919	58.63
21	A	911	857	10.51
22	A	864	812	54.15
23	A	581	547	124.86
24	A	545	512	12.01
25	A	334	314	0.62
26	A	285	268	14.63
27	A	201	189	6.32

Unscaled Zero Point Vibrational Energy (zpe) 22119.6 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 20799.1 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 MP3=FULL/cc-pVDZ

A	B	C
0.47973	0.18900	0.15466

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.350	-0.572	0.117
C2	-0.634	0.654	-0.274
C3	0.790	0.553	0.271
O4	1.402	-0.636	-0.172
H5	-1.632	-0.492	1.096
H6	-2.221	-0.645	-0.408
H7	-1.113	1.593	0.066
H8	-0.584	0.677	-1.375
H9	1.397	1.404	-0.078
H10	0.757	0.605	1.382
H11	0.691	-1.290	-0.112

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4723	2.4233	2.7687	1.0217	1.0194	2.1790	2.0918	3.3901	2.7253	2.1766
C2	1.4723		1.5289	2.4128	2.0459	2.0544	1.1082	1.1027	2.1748	2.1634	2.3584
C3	2.4233	1.5289		1.4089	2.7642	3.3113	2.1789	2.1489	1.1021	1.1119	1.8853
O4	2.7687	2.4128	1.4089		3.2917	3.6310	3.3696	2.6685	2.0423	2.0906	0.9679
H5	1.0217	2.0459	2.7642	3.2917		1.6228	2.3835	2.9282	3.7618	2.6448	2.7376
H6	1.0194	2.0544	3.3113	3.6310	1.6228		2.5420	2.3156	4.1712	3.6927	2.9977
H7	2.1790	1.1082	2.1789	3.3696	2.3835	2.5420		1.7877	2.5216	2.4910	3.4063
H8	2.0918	1.1027	2.1489	2.6685	2.9282	2.3156	1.7877		2.4777	3.0670	2.6638
H9	3.3901	2.1748	1.1021	2.0423	3.7618	4.1712	2.5216	2.4777		1.7825	2.7854
H10	2.7253	2.1634	1.1119	2.0906	2.6448	3.6927	2.4910	3.0670	1.7825		2.4142
H11	2.1766	2.3584	1.8853	0.9679	2.7376	2.9977	3.4063	2.6638	2.7854	2.4142

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.679		N1	C2	H7	114.477
N1	C2	H8	107.791		C2	N1	H5	108.894
C2	N1	H6	109.744		C2	C3	O4	110.362
C2	C3	H9	110.449		C2	C3	H10	108.990
C3	C2	H7	110.411		C3	C2	H8	108.394
C3	O4	H11	103.410		O4	C3	H9	108.227
O4	C3	H10	111.524		H5	N1	H6	105.321
H7	C2	H8	107.915		H9	C3	H10	107.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability