All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVDZ

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

Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVDZ

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

Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.881849
Energy at 298.15K	-209.890952
HF Energy	-209.142323
Nuclear repulsion energy	133.607490

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 CCSD=FULL/aug-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	3785	3785	50.86
2	A	3596	3596	2.48
3	A	3504	3504	0.44
4	A	3113	3113	39.58
5	A	3101	3101	27.76
6	A	3018	3018	68.37
7	A	2999	2999	53.27
8	A	1659	1659	27.13
9	A	1509	1509	0.42
10	A	1496	1496	4.92
11	A	1454	1454	53.43
12	A	1411	1411	18.93
13	A	1375	1375	2.90
14	A	1328	1328	3.10
15	A	1260	1260	20.84
16	A	1187	1187	5.85
17	A	1129	1129	41.11
18	A	1074	1074	40.28
19	A	1013	1013	10.31
20	A	940	940	56.48
21	A	891	891	13.90
22	A	833	833	66.20
23	A	538	538	58.67
24	A	508	508	71.46
25	A	323	323	0.93
26	A	260	260	11.04
27	A	179	179	5.27

Unscaled Zero Point Vibrational Energy (zpe) 21741.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21741.0 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 CCSD=FULL/aug-cc-pVDZ

A	B	C
0.48138	0.18292	0.15131

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

Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.378	-0.569	0.122
C2	-0.639	0.644	-0.285
C3	0.779	0.557	0.281
O4	1.439	-0.621	-0.172
H5	-1.676	-0.489	1.095
H6	-2.226	-0.680	-0.431
H7	-1.114	1.590	0.043
H8	-0.582	0.652	-1.386
H9	1.382	1.416	-0.053
H10	0.738	0.580	1.390
H11	0.776	-1.325	-0.106

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4772	2.4375	2.8319	1.0206	1.0185	2.1756	2.0970	3.4033	2.7201	2.2936
C2	1.4772		1.5292	2.4356	2.0649	2.0718	1.1077	1.1023	2.1755	2.1690	2.4312
C3	2.4375	1.5292		1.4246	2.7897	3.3261	2.1692	2.1537	1.1016	1.1097	1.9209
O4	2.8319	2.4356	1.4246		3.3651	3.6738	3.3840	2.6792	2.0418	2.0912	0.9684
H5	1.0206	2.0649	2.7897	3.3651		1.6327	2.3963	2.9417	3.7812	2.6562	2.8553
H6	1.0185	2.0718	3.3261	3.6738	1.6327		2.5714	2.3216	4.1892	3.6989	3.0870
H7	2.1756	1.1077	2.1692	3.3840	2.3963	2.5714		1.7900	2.5035	2.5023	3.4766
H8	2.0970	1.1023	2.1537	2.6792	2.9417	2.3216	1.7900		2.4929	3.0741	2.7184
H9	3.4033	2.1755	1.1016	2.0418	3.7812	4.1892	2.5035	2.4929		1.7879	2.8073
H10	2.7201	2.1690	1.1097	2.0912	2.6562	3.6989	2.5023	3.0741	1.7879		2.4218
H11	2.2936	2.4312	1.9209	0.9684	2.8553	3.0870	3.4766	2.7184	2.8073	2.4218

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.332		N1	C2	H7	113.876
N1	C2	H8	107.891		C2	N1	H5	110.179
C2	N1	H6	110.894		C2	C3	O4	111.043
C2	C3	H9	110.526		C2	C3	H10	109.534
C3	C2	H7	109.667		C3	C2	H8	108.777
C3	O4	H11	105.185		O4	C3	H9	107.167
O4	C3	H10	110.597		H5	N1	H6	106.392
H7	C2	H8	108.183		H9	C3	H10	107.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability