All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCD/cc-pVDZ

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

Geometric Data calculated at CCD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCD/cc-pVDZ

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

Geometric Data calculated at CCD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-209.813660
Energy at 298.15K	-209.822912
HF Energy	-209.122273
Nuclear repulsion energy	134.292541

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 CCD/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	3811	3646	67.55
2	A	3604	3448	0.85
3	A	3517	3365	0.26
4	A	3124	2989	49.13
5	A	3115	2980	33.48
6	A	3031	2899	66.54
7	A	2995	2865	74.27
8	A	1666	1594	23.79
9	A	1523	1457	0.06
10	A	1505	1440	13.21
11	A	1487	1423	79.24
12	A	1433	1371	15.70
13	A	1398	1338	0.38
14	A	1347	1289	2.25
15	A	1277	1222	19.03
16	A	1211	1158	3.72
17	A	1154	1104	60.21
18	A	1098	1051	19.22
19	A	1036	991	23.07
20	A	977	934	58.27
21	A	908	868	11.23
22	A	863	825	51.80
23	A	573	548	123.71
24	A	541	518	14.29
25	A	333	319	0.62
26	A	284	272	14.51
27	A	200	191	6.23

Unscaled Zero Point Vibrational Energy (zpe) 22003.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 21051.2 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 CCD/cc-pVDZ

A	B	C
0.47935	0.18795	0.15405

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.354	-0.573	0.117
C2	-0.636	0.652	-0.275
C3	0.789	0.553	0.273
O4	1.408	-0.634	-0.173
H5	-1.639	-0.490	1.098
H6	-2.226	-0.645	-0.409
H7	-1.116	1.595	0.063
H8	-0.585	0.674	-1.379
H9	1.397	1.408	-0.075
H10	0.755	0.603	1.385
H11	0.702	-1.295	-0.109

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4737	2.4263	2.7779	1.0240	1.0217	2.1817	2.0945	3.3953	2.7276	2.1904
C2	1.4737		1.5301	2.4170	2.0485	2.0569	1.1107	1.1050	2.1777	2.1667	2.3681
C3	2.4263	1.5301		1.4111	2.7685	3.3160	2.1815	2.1520	1.1045	1.1142	1.8894
O4	2.7779	2.4170	1.4111		3.3041	3.6423	3.3755	2.6717	2.0441	2.0940	0.9695
H5	1.0240	2.0485	2.7685	3.3041		1.6249	2.3858	2.9327	3.7671	2.6474	2.7532
H6	1.0217	2.0569	3.3160	3.6423	1.6249		2.5441	2.3185	4.1777	3.6971	3.0144
H7	2.1817	1.1107	2.1815	3.3755	2.3858	2.5441		1.7912	2.5235	2.4966	3.4182
H8	2.0945	1.1050	2.1520	2.6717	2.9327	2.3185	1.7912		2.4831	3.0728	2.6731
H9	3.3953	2.1777	1.1045	2.0441	3.7671	4.1777	2.5235	2.4831		1.7863	2.7909
H10	2.7276	2.1667	1.1142	2.0940	2.6474	3.6971	2.4966	3.0728	1.7863		2.4165
H11	2.1904	2.3681	1.8894	0.9695	2.7532	3.0144	3.4182	2.6731	2.7909	2.4165

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.741		N1	C2	H7	114.444
N1	C2	H8	107.776		C2	N1	H5	108.870
C2	N1	H6	109.699		C2	C3	O4	110.464
C2	C3	H9	110.462		C2	C3	H10	109.040
C3	C2	H7	110.391		C3	C2	H8	108.432
C3	O4	H11	103.499		O4	C3	H9	108.081
O4	C3	H10	111.498		H5	N1	H6	105.174
H7	C2	H8	107.887		H9	C3	H10	107.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability