All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-209.927024
Energy at 298.15K	-209.936223
HF Energy	-209.130321
Nuclear repulsion energy	134.786386

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/6-31G(2df,p)

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	3830	3629	58.19
2	A	3642	3451	2.90
3	A	3555	3368	0.78
4	A	3138	2972	34.98
5	A	3127	2963	27.79
6	A	3048	2887	55.48
7	A	3016	2857	57.03
8	A	1691	1602	29.08
9	A	1549	1468	0.16
10	A	1531	1450	5.41
11	A	1486	1408	75.44
12	A	1440	1364	15.46
13	A	1409	1335	2.97
14	A	1355	1284	2.07
15	A	1284	1216	25.20
16	A	1216	1152	5.80
17	A	1148	1087	54.48
18	A	1095	1037	27.28
19	A	1034	980	16.75
20	A	970	919	60.14
21	A	903	855	10.90
22	A	855	810	68.31
23	A	553	524	94.24
24	A	529	501	42.54
25	A	332	314	0.62
26	A	272	258	13.67
27	A	198	187	5.35

Unscaled Zero Point Vibrational Energy (zpe) 22101.1 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 20938.6 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/6-31G(2df,p)

A	B	C
0.48408	0.18827	0.15470

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.356	-0.567	0.119
C2	-0.634	0.650	-0.278
C3	0.783	0.552	0.276
O4	1.409	-0.628	-0.173
H5	-1.637	-0.494	1.091
H6	-2.210	-0.660	-0.416
H7	-1.109	1.583	0.054
H8	-0.580	0.667	-1.370
H9	1.386	1.399	-0.063
H10	0.746	0.591	1.376
H11	0.722	-1.300	-0.109

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4698	2.4195	2.7810	1.0143	1.0123	2.1653	2.0837	3.3787	2.7091	2.2149
C2	1.4698		1.5246	2.4116	2.0465	2.0542	1.0986	1.0933	2.1646	2.1547	2.3803
C3	2.4195	1.5246		1.4089	2.7602	3.3029	2.1663	2.1402	1.0931	1.1017	1.8923
O4	2.7810	2.4116	1.4089		3.3010	3.6277	3.3584	2.6581	2.0299	2.0797	0.9631
H5	1.0143	2.0465	2.7602	3.3010		1.6202	2.3805	2.9188	3.7487	2.6341	2.7670
H6	1.0123	2.0542	3.3029	3.6277	1.6202		2.5424	2.3082	4.1587	3.6762	3.0168
H7	2.1653	1.0986	2.1663	3.3584	2.3805	2.5424		1.7736	2.5041	2.4845	3.4187
H8	2.0837	1.0933	2.1402	2.6581	2.9188	2.3082	1.7736		2.4716	3.0503	2.6742
H9	3.3787	2.1646	1.0931	2.0299	3.7487	4.1587	2.5041	2.4716		1.7701	2.7794
H10	2.7091	2.1547	1.1017	2.0797	2.6341	3.6762	2.4845	3.0503	1.7701		2.4045
H11	2.2149	2.3803	1.8923	0.9631	2.7670	3.0168	3.4187	2.6742	2.7794	2.4045

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.792		N1	C2	H7	114.156
N1	C2	H8	107.871		C2	N1	H5	109.584
C2	N1	H6	110.351		C2	C3	O4	110.531
C2	C3	H9	110.487		C2	C3	H10	109.197
C3	C2	H7	110.291		C3	C2	H8	108.556
C3	O4	H11	104.254		O4	C3	H9	107.787
O4	C3	H10	111.279		H5	N1	H6	106.166
H7	C2	H8	108.028		H9	C3	H10	107.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability