All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-210.062170
Energy at 298.15K	-210.071395
HF Energy	-209.189671
Nuclear repulsion energy	135.609045

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 MP2=FULL/cc-pVTZ

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	3764	3573	75.21
2	A	3651	3467	7.06
3	A	3556	3376	1.70
4	A	3149	2990	32.86
5	A	3140	2981	23.33
6	A	3063	2908	59.04
7	A	3031	2878	58.19
8	A	1659	1575	28.65
9	A	1542	1464	0.80
10	A	1523	1446	5.32
11	A	1460	1386	61.74
12	A	1419	1347	11.59
13	A	1394	1324	6.91
14	A	1345	1277	2.01
15	A	1277	1212	26.02
16	A	1208	1147	5.18
17	A	1142	1084	48.73
18	A	1092	1036	43.75
19	A	1023	971	7.93
20	A	947	899	47.53
21	A	909	863	13.46
22	A	833	791	87.95
23	A	584	555	112.83
24	A	542	515	12.09
25	A	333	316	0.61
26	A	269	256	12.98
27	A	197	187	6.17

Unscaled Zero Point Vibrational Energy (zpe) 22024.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20910.2 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 MP2=FULL/cc-pVTZ

A	B	C
0.48545	0.19228	0.15707

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.341	-0.561	0.118
C2	-0.628	0.651	-0.274
C3	0.779	0.555	0.271
O4	1.394	-0.634	-0.168
H5	-1.612	-0.510	1.090
H6	-2.189	-0.674	-0.416
H7	-1.098	1.577	0.061
H8	-0.576	0.670	-1.357
H9	1.378	1.389	-0.078
H10	0.745	0.600	1.362
H11	0.685	-1.289	-0.122

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4604	2.4005	2.7506	1.0103	1.0082	2.1524	2.0684	3.3516	2.6927	2.1658
C2	1.4604		1.5113	2.3979	2.0434	2.0526	1.0903	1.0851	2.1458	2.1367	2.3476
C3	2.4005	1.5113		1.4084	2.7421	3.2843	2.1471	2.1207	1.0845	1.0933	1.8876
O4	2.7506	2.3979	1.4084		3.2607	3.5910	3.3387	2.6441	2.0247	2.0703	0.9665
H5	1.0103	2.0434	2.7421	3.2607		1.6211	2.3821	2.9076	3.7291	2.6196	2.7113
H6	1.0082	2.0526	3.2843	3.5910	1.6211		2.5461	2.3008	4.1338	3.6600	2.9529
H7	2.1524	1.0903	2.1471	3.3387	2.3821	2.5461		1.7626	2.4868	2.4587	3.3798
H8	2.0684	1.0851	2.1207	2.6441	2.9076	2.3008	1.7626		2.4430	3.0244	2.6365
H9	3.3516	2.1458	1.0845	2.0247	3.7291	4.1338	2.4868	2.4430		1.7601	2.7664
H10	2.6927	2.1367	1.0933	2.0703	2.6196	3.6600	2.4587	3.0244	1.7601		2.4035
H11	2.1658	2.3476	1.8876	0.9665	2.7113	2.9529	3.3798	2.6365	2.7664	2.4035

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.747		N1	C2	H7	114.316
N1	C2	H8	107.785		C2	N1	H5	110.263
C2	N1	H6	111.182		C2	C3	O4	110.372
C2	C3	H9	110.430		C2	C3	H10	109.185
C3	C2	H7	110.181		C3	C2	H8	108.411
C3	O4	H11	103.708		O4	C3	H9	107.913
O4	C3	H10	111.065		H5	N1	H6	106.864
H7	C2	H8	108.237		H9	C3	H10	107.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability