All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD(T)/TZVP

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

Geometric Data calculated at QCISD(T)/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD(T)/TZVP

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

Geometric Data calculated at QCISD(T)/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD(T)/TZVP

	hartrees
Energy at 0K	-209.938689
Energy at 298.15K	-209.947849
HF Energy	-209.183929
Nuclear repulsion energy	134.271226

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(T)/TZVP

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	3765	3626
2	A	3600	3467
3	A	3505	3376
4	A	3110	2995
5	A	3099	2985
6	A	3012	2901
7	A	2987	2877
8	A	1656	1595
9	A	1527	1471
10	A	1509	1454
11	A	1471	1417
12	A	1430	1377
13	A	1394	1343
14	A	1339	1290
15	A	1265	1219
16	A	1204	1159
17	A	1119	1078
18	A	1071	1031
19	A	1018	980
20	A	954	919
21	A	888	856
22	A	846	815
23	A	570	549
24	A	532	512
25	A	329	317
26	A	260	250
27	A	185	178

Unscaled Zero Point Vibrational Energy (zpe) 21822.6 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 21019.5 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(T)/TZVP

A	B	C
0.48290	0.18574	0.15314

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

Geometric Data calculated at QCISD(T)/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.369	-0.565	0.123
C2	-0.633	0.646	-0.284
C3	0.781	0.556	0.279
O4	1.423	-0.628	-0.171
H5	-1.662	-0.484	1.093
H6	-2.210	-0.676	-0.433
H7	-1.105	1.585	0.041
H8	-0.573	0.648	-1.376
H9	1.381	1.404	-0.060
H10	0.738	0.588	1.379
H11	0.737	-1.308	-0.102

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4739	2.4291	2.8080	1.0163	1.0141	2.1669	2.0855	3.3869	2.7100	2.2441
C2	1.4739		1.5239	2.4214	2.0569	2.0631	1.0993	1.0937	2.1635	2.1558	2.3931
C3	2.4291	1.5239		1.4203	2.7769	3.3116	2.1608	2.1398	1.0928	1.1018	1.9031
O4	2.8080	2.4214	1.4203		3.3367	3.6426	3.3660	2.6581	2.0356	2.0857	0.9687
H5	1.0163	2.0569	2.7769	3.3367		1.6323	2.3871	2.9259	3.7623	2.6438	2.8031
H6	1.0141	2.0631	3.3116	3.6426	1.6323		2.5603	2.3065	4.1665	3.6835	3.0316
H7	2.1669	1.0993	2.1608	3.3660	2.3871	2.5603		1.7791	2.4944	2.4862	3.4319
H8	2.0855	1.0937	2.1398	2.6581	2.9259	2.3065	1.7791		2.4743	3.0516	2.6768
H9	3.3869	2.1635	1.0928	2.0356	3.7623	4.1665	2.4944	2.4743		1.7754	2.7880
H10	2.7100	2.1558	1.1018	2.0857	2.6438	3.6835	2.4862	3.0516	1.7754		2.4055
H11	2.2441	2.3931	1.9031	0.9687	2.8031	3.0316	3.4319	2.6768	2.7880	2.4055

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.236		N1	C2	H7	113.930
N1	C2	H8	107.707		C2	N1	H5	110.020
C2	N1	H6	110.675		C2	C3	O4	110.604
C2	C3	H9	110.459		C2	C3	H10	109.320
C3	C2	H7	109.854		C3	C2	H8	108.542
C3	O4	H11	104.014		O4	C3	H9	107.473
O4	C3	H10	110.948		H5	N1	H6	107.012
H7	C2	H8	108.434		H9	C3	H10	107.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability