All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-207.306914
Energy at 298.15K	-207.315968
HF Energy	-207.239045
Nuclear repulsion energy	132.397713

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 B2PLYP=FULL/STO-3G

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	3766	3766	5.64
2	A	3667	3667	32.38
3	A	3581	3581	5.33
4	A	3481	3481	4.03
5	A	3420	3420	9.38
6	A	3349	3349	6.70
7	A	3281	3281	25.86
8	A	1869	1869	8.55
9	A	1712	1712	28.82
10	A	1695	1695	40.65
11	A	1677	1677	8.63
12	A	1537	1537	6.06
13	A	1488	1488	1.19
14	A	1444	1444	3.45
15	A	1354	1354	16.17
16	A	1269	1269	6.05
17	A	1189	1189	1.05
18	A	1138	1138	7.91
19	A	1098	1098	13.93
20	A	1041	1041	37.78
21	A	964	964	2.15
22	A	901	901	24.11
23	A	687	687	98.07
24	A	582	582	7.13
25	A	332	332	9.17
26	A	303	303	24.24
27	A	168	168	12.96

Unscaled Zero Point Vibrational Energy (zpe) 23497.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23497.3 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 B2PLYP=FULL/STO-3G

A	B	C
0.43513	0.19605	0.15204

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

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.295	-0.617	0.101
C2	-0.661	0.722	-0.231
C3	0.838	0.594	0.228
O4	1.358	-0.710	-0.161
H5	-1.598	-0.560	1.110
H6	-2.207	-0.664	-0.426
H7	-1.162	1.587	0.247
H8	-0.707	0.850	-1.327
H9	1.454	1.389	-0.240
H10	0.881	0.746	1.333
H11	0.481	-1.242	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5176	2.4557	2.6669	1.0552	1.0542	2.2130	2.1294	3.4194	2.8478	1.8926
C2	1.5176		1.5729	2.4758	2.0782	2.0847	1.1083	1.1041	2.2175	2.1967	2.2752
C3	2.4557	1.5729		1.4565	2.8361	3.3584	2.2328	2.2065	1.1089	1.1163	1.8987
O4	2.6669	2.4758	1.4565		3.2207	3.5744	3.4337	2.8379	2.1026	2.1395	1.0277
H5	1.0552	2.0782	2.8361	3.2207		1.6555	2.3551	2.9528	3.8643	2.8109	2.4991
H6	1.0542	2.0847	3.3584	3.5744	1.6555		2.5715	2.3132	4.2007	3.8231	2.7680
H7	2.2130	1.1083	2.2328	3.4337	2.3551	2.5715		1.7965	2.6675	2.4619	3.2895
H8	2.1294	1.1041	2.2065	2.8379	2.9528	2.3132	1.7965		2.4779	3.0995	2.7006
H9	3.4194	2.2175	1.1089	2.1026	3.8643	4.2007	2.6675	2.4779		1.7930	2.8086
H10	2.8478	2.1967	1.1163	2.1395	2.8109	3.8231	2.4619	3.0995	1.7930		2.4821
H11	1.8926	2.2752	1.8987	1.0277	2.4991	2.7680	3.2895	2.7006	2.8086	2.4821

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	105.221		N1	C2	H7	113.954
N1	C2	H8	107.575		C2	N1	H5	106.359
C2	N1	H6	106.925		C2	C3	O4	109.561
C2	C3	H9	110.359		C2	C3	H10	108.348
C3	C2	H7	111.589		C3	C2	H8	109.785
C3	O4	H11	98.207		O4	C3	H9	109.337
O4	C3	H10	111.844		H5	N1	H6	103.408
H7	C2	H8	108.584		H9	C3	H10	107.368

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability