All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2/cc-pVTZ

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

Geometric Data calculated at MP2/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2/cc-pVTZ

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

Geometric Data calculated at MP2/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-210.001960
Energy at 298.15K	-210.011151
HF Energy	-209.189340
Nuclear repulsion energy	135.122179

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/cc-pVTZ

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	3748	3558	73.64
2	A	3636	3452	6.39
3	A	3537	3359	1.49
4	A	3143	2984	33.21
5	A	3134	2976	24.47
6	A	3049	2895	58.03
7	A	3020	2867	59.03
8	A	1654	1570	27.86
9	A	1530	1453	0.55
10	A	1510	1434	5.38
11	A	1454	1381	64.30
12	A	1413	1342	11.47
13	A	1386	1316	5.98
14	A	1337	1270	1.98
15	A	1268	1204	24.07
16	A	1201	1140	5.72
17	A	1132	1075	49.21
18	A	1082	1028	41.74
19	A	1018	966	8.69
20	A	944	896	50.41
21	A	901	856	13.12
22	A	834	792	81.24
23	A	579	549	112.36
24	A	537	510	12.51
25	A	328	311	0.62
26	A	267	254	12.68
27	A	190	181	6.34

Unscaled Zero Point Vibrational Energy (zpe) 21915.5 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 20808.8 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/cc-pVTZ

A	B	C
0.48209	0.19082	0.15586

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.345	-0.565	0.119
C2	-0.631	0.654	-0.274
C3	0.782	0.557	0.271
O4	1.399	-0.636	-0.169
H5	-1.629	-0.503	1.090
H6	-2.192	-0.676	-0.421
H7	-1.103	1.581	0.064
H8	-0.583	0.674	-1.362
H9	1.385	1.393	-0.081
H10	0.752	0.603	1.366
H11	0.689	-1.292	-0.118

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4667	2.4101	2.7603	1.0126	1.0107	2.1604	2.0763	3.3654	2.7053	2.1738
C2	1.4667		1.5176	2.4071	2.0481	2.0563	1.0943	1.0890	2.1554	2.1460	2.3569
C3	2.4101	1.5176		1.4128	2.7582	3.2933	2.1558	2.1315	1.0885	1.0972	1.8919
O4	2.7603	2.4071	1.4128		3.2814	3.5999	3.3512	2.6586	2.0305	2.0765	0.9680
H5	1.0126	2.0481	2.7582	3.2814		1.6217	2.3817	2.9138	3.7477	2.6398	2.7303
H6	1.0107	2.0563	3.2933	3.5999	1.6217		2.5528	2.3016	4.1460	3.6742	2.9619
H7	2.1604	1.0943	2.1558	3.3512	2.3817	2.5528		1.7682	2.4995	2.4685	3.3917
H8	2.0763	1.0890	2.1315	2.6586	2.9138	2.3016	1.7682		2.4556	3.0382	2.6520
H9	3.3654	2.1554	1.0885	2.0305	3.7477	4.1460	2.4995	2.4556		1.7656	2.7738
H10	2.7053	2.1460	1.0972	2.0765	2.6398	3.6742	2.4685	3.0382	1.7656		2.4088
H11	2.1738	2.3569	1.8919	0.9680	2.7303	2.9619	3.3917	2.6520	2.7738	2.4088

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.710		N1	C2	H7	114.259
N1	C2	H8	107.752		C2	N1	H5	110.048
C2	N1	H6	110.864		C2	C3	O4	110.411
C2	C3	H9	110.513		C2	C3	H10	109.260
C3	C2	H7	110.206		C3	C2	H8	108.595
C3	O4	H11	103.670		O4	C3	H9	107.836
O4	C3	H10	111.021		H5	N1	H6	106.554
H7	C2	H8	108.169		H9	C3	H10	107.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability