All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-210.185303
Energy at 298.15K
HF Energy	-210.185303
Nuclear repulsion energy	134.893309

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.48098	0.19032	0.15505

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.351	-0.556	0.120
C2	-0.633	0.658	-0.264
C3	0.793	0.556	0.261
O4	1.394	-0.643	-0.166
H5	-1.652	-0.521	1.088
H6	-2.171	-0.713	-0.452
H7	-1.100	1.590	0.090
H8	-0.603	0.695	-1.359
H9	1.400	1.387	-0.111
H10	0.784	0.619	1.363
H11	0.689	-1.307	-0.109

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4615	2.4192	2.7618	1.0145	1.0123	2.1607	2.0762	3.3763	2.7356	2.1858
C2	1.4615		1.5230	2.4109	2.0632	2.0690	1.1014	1.0954	2.1659	2.1584	2.3730
C3	2.4192	1.5230		1.4073	2.7964	3.3022	2.1640	2.1420	1.0947	1.1045	1.9017
O4	2.7618	2.4109	1.4073		3.2964	3.5779	3.3578	2.6830	2.0305	2.0744	0.9706
H5	1.0145	2.0632	2.7964	3.2964		1.6371	2.3994	2.9268	3.7940	2.7029	2.7437
H6	1.0123	2.0690	3.3022	3.5779	1.6371		2.5972	2.2945	4.1575	3.7152	2.9412
H7	2.1607	1.1014	2.1640	3.3578	2.3994	2.5972		1.7744	2.5171	2.4728	3.4106
H8	2.0762	1.0954	2.1420	2.6830	2.9268	2.2945	1.7744		2.4592	3.0556	2.6898
H9	3.3763	2.1659	1.0947	2.0305	3.7940	4.1575	2.5171	2.4592		1.7732	2.7862
H10	2.7356	2.1584	1.1045	2.0744	2.7029	3.7152	2.4728	3.0556	1.7732		2.4256
H11	2.1858	2.3730	1.9017	0.9706	2.7437	2.9412	3.4106	2.6898	2.7862	2.4256

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.284		N1	C2	H7	114.195
N1	C2	H8	107.722		C2	N1	H5	111.596
C2	N1	H6	112.237		C2	C3	O4	110.658
C2	C3	H9	110.599		C2	C3	H10	109.429
C3	C2	H7	110.057		C3	C2	H8	108.686
C3	O4	H11	104.715		O4	C3	H9	107.849
O4	C3	H10	110.776		H5	N1	H6	107.754
H7	C2	H8	107.754		H9	C3	H10	107.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.690
2	C	-0.326
3	C	-0.063
4	O	-0.510
5	H	0.303
6	H	0.305
7	H	0.149
8	H	0.175
9	H	0.155
10	H	0.131
11	H	0.371

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-3.090	1.241	0.603	3.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.995 2.438 0.499 y 2.438 -25.909 -0.326 z 0.499 -0.326 -24.814

Traceless   x y z x -1.634 2.438 0.499 y 2.438 -0.005 -0.326 z 0.499 -0.326 1.638

Polar 3z2-r2 3.277 x2-y2 -1.086 xy 2.438 xz 0.499 yz -0.326

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	6.016	0.074	0.019
y	0.074	5.823	0.080
z	0.019	0.080	5.272

<r²> (average value of r²) Ų

<r2>	86.755
(<r2>)1/2	9.314