All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-209.826326
Energy at 298.15K	-209.835494
HF Energy	-209.126218
Nuclear repulsion energy	134.181756

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/6-31+G**

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	3620	56.71
2	A	3671	3471	3.83
3	A	3573	3378	0.15
4	A	3165	2993	41.54
5	A	3153	2981	27.62
6	A	3064	2897	75.53
7	A	3048	2881	54.34
8	A	1703	1610	38.18
9	A	1562	1476	0.74
10	A	1548	1463	3.05
11	A	1478	1397	48.29
12	A	1443	1364	24.31
13	A	1398	1321	8.21
14	A	1357	1283	3.42
15	A	1280	1210	22.55
16	A	1207	1141	10.28
17	A	1140	1078	40.49
18	A	1089	1030	43.13
19	A	1028	972	11.76
20	A	957	905	75.59
21	A	903	854	18.27
22	A	852	806	85.56
23	A	559	528	115.94
24	A	532	503	49.02
25	A	334	315	0.53
26	A	262	248	11.36
27	A	188	177	5.16

Unscaled Zero Point Vibrational Energy (zpe) 22160.0 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 20950.0 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/6-31+G**

A	B	C
0.48305	0.18510	0.15258

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.371	-0.562	0.125
C2	-0.636	0.646	-0.282
C3	0.779	0.559	0.276
O4	1.427	-0.626	-0.170
H5	-1.688	-0.488	1.086
H6	-2.192	-0.707	-0.452
H7	-1.106	1.582	0.044
H8	-0.584	0.655	-1.372
H9	1.382	1.401	-0.067
H10	0.745	0.590	1.374
H11	0.763	-1.327	-0.095

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4715	2.4299	2.8144	1.0149	1.0129	2.1619	2.0829	3.3865	2.7146	2.2784
C2	1.4715		1.5235	2.4257	2.0648	2.0691	1.0973	1.0916	2.1647	2.1567	2.4261
C3	2.4299	1.5235		1.4218	2.7996	3.3104	2.1581	2.1413	1.0906	1.0988	1.9221
O4	2.8144	2.4257	1.4218		3.3610	3.6304	3.3673	2.6700	2.0295	2.0802	0.9683
H5	1.0149	2.0648	2.7996	3.3610		1.6330	2.3894	2.9266	3.7840	2.6768	2.8471
H6	1.0129	2.0691	3.3104	3.6304	1.6330		2.5815	2.2988	4.1666	3.6936	3.0405
H7	2.1619	1.0973	2.1581	3.3673	2.3894	2.5815		1.7717	2.4975	2.4862	3.4612
H8	2.0829	1.0916	2.1413	2.6700	2.9266	2.2988	1.7717		2.4750	3.0516	2.7156
H9	3.3865	2.1647	1.0906	2.0295	3.7840	4.1666	2.4975	2.4750		1.7715	2.7971
H10	2.7146	2.1567	1.0988	2.0802	2.6768	3.6936	2.4862	3.0516	1.7715		2.4155
H11	2.2784	2.4261	1.9221	0.9683	2.8471	3.0405	3.4612	2.7156	2.7971	2.4155

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.438		N1	C2	H7	113.820
N1	C2	H8	107.794		C2	N1	H5	110.955
C2	N1	H6	111.443		C2	C3	O4	110.846
C2	C3	H9	110.717		C2	C3	H10	109.595
C3	C2	H7	109.795		C3	C2	H8	108.810
C3	O4	H11	105.491		O4	C3	H9	107.020
O4	C3	H10	110.583		H5	N1	H6	107.278
H7	C2	H8	108.068		H9	C3	H10	108.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability