All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/TZVP

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

Geometric Data calculated at QCISD/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/TZVP

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

Geometric Data calculated at QCISD/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-209.916022
Energy at 298.15K	-209.925209
HF Energy	-209.184608
Nuclear repulsion energy	134.449744

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/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	3812	3641	52.71
2	A	3627	3465	1.74
3	A	3536	3378	0.24
4	A	3128	2989	43.32
5	A	3117	2978	29.60
6	A	3033	2897	68.78
7	A	3009	2875	60.51
8	A	1674	1599	32.97
9	A	1542	1473	1.22
10	A	1524	1456	4.21
11	A	1486	1419	53.46
12	A	1445	1380	15.70
13	A	1408	1345	6.38
14	A	1353	1293	2.46
15	A	1279	1222	22.88
16	A	1216	1162	9.76
17	A	1137	1086	43.39
18	A	1087	1039	31.16
19	A	1027	981	14.30
20	A	962	919	69.96
21	A	898	858	18.16
22	A	853	815	73.41
23	A	564	539	122.92
24	A	533	510	29.55
25	A	331	316	0.77
26	A	263	252	15.68
27	A	188	179	6.12

Unscaled Zero Point Vibrational Energy (zpe) 22015.9 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 21031.8 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/TZVP

A	B	C
0.48625	0.18554	0.15317

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

Geometric Data calculated at QCISD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.371	-0.563	0.121
C2	-0.633	0.643	-0.281
C3	0.780	0.554	0.277
O4	1.425	-0.624	-0.171
H5	-1.665	-0.488	1.089
H6	-2.208	-0.676	-0.435
H7	-1.102	1.580	0.045
H8	-0.576	0.651	-1.372
H9	1.376	1.403	-0.061
H10	0.739	0.587	1.376
H11	0.752	-1.313	-0.098

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4697	2.4281	2.8117	1.0141	1.0119	2.1608	2.0821	3.3829	2.7100	2.2626
C2	1.4697		1.5217	2.4195	2.0549	2.0601	1.0977	1.0921	2.1596	2.1519	2.4041
C3	2.4281	1.5217		1.4158	2.7787	3.3086	2.1560	2.1365	1.0912	1.1000	1.9046
O4	2.8117	2.4195	1.4158		3.3393	3.6431	3.3604	2.6592	2.0306	2.0803	0.9656
H5	1.0141	2.0549	2.7787	3.3393		1.6294	2.3842	2.9226	3.7614	2.6484	2.8163
H6	1.0119	2.0601	3.3086	3.6431	1.6294		2.5580	2.3028	4.1606	3.6821	3.0471
H7	2.1608	1.0977	2.1560	3.3604	2.3842	2.5580		1.7746	2.4873	2.4791	3.4396
H8	2.0821	1.0921	2.1365	2.6592	2.9226	2.3028	1.7746		2.4686	3.0464	2.6915
H9	3.3829	2.1596	1.0912	2.0306	3.7614	4.1606	2.4873	2.4686		1.7711	2.7870
H10	2.7100	2.1519	1.1000	2.0803	2.6484	3.6821	2.4791	3.0464	1.7711		2.4044
H11	2.2626	2.4041	1.9046	0.9656	2.8163	3.0471	3.4396	2.6915	2.7870	2.4044

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.513		N1	C2	H7	113.840
N1	C2	H8	107.821		C2	N1	H5	110.299
C2	N1	H6	110.876		C2	C3	O4	110.850
C2	C3	H9	110.402		C2	C3	H10	109.277
C3	C2	H7	109.732		C3	C2	H8	108.531
C3	O4	H11	104.627		O4	C3	H9	107.471
O4	C3	H10	110.934		H5	N1	H6	107.071
H7	C2	H8	108.271		H9	C3	H10	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability