All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CID/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CID/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CID/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CID/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-209.651600
Energy at 298.15K	-209.660899
HF Energy	-209.098571
Nuclear repulsion energy	135.055334

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 CID/6-31G*

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	3865	3570	68.78
2	A	3716	3433	2.78
3	A	3625	3349	0.88
4	A	3219	2973	49.21
5	A	3209	2964	27.67
6	A	3120	2882	71.75
7	A	3098	2862	62.41
8	A	1768	1633	38.96
9	A	1614	1491	0.06
10	A	1595	1473	3.67
11	A	1536	1418	73.92
12	A	1493	1379	25.29
13	A	1456	1345	9.48
14	A	1403	1296	2.60
15	A	1328	1227	29.72
16	A	1255	1159	7.80
17	A	1191	1100	66.96
18	A	1137	1050	27.24
19	A	1069	988	21.67
20	A	1005	928	80.98
21	A	934	863	13.64
22	A	891	823	81.50
23	A	578	534	120.62
24	A	548	506	62.73
25	A	346	320	0.50
26	A	283	262	15.07
27	A	204	188	5.65

Unscaled Zero Point Vibrational Energy (zpe) 22743.0 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 21007.7 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 CID/6-31G*

A	B	C
0.48775	0.18850	0.15507

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.358	-0.560	0.121
C2	-0.631	0.646	-0.277
C3	0.782	0.552	0.274
O4	1.408	-0.626	-0.171
H5	-1.652	-0.491	1.087
H6	-2.195	-0.678	-0.431
H7	-1.104	1.579	0.048
H8	-0.577	0.660	-1.365
H9	1.383	1.393	-0.067
H10	0.750	0.591	1.370
H11	0.733	-1.313	-0.102

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4631	2.4160	2.7823	1.0117	1.0100	2.1550	2.0750	3.3710	2.7074	2.2336
C2	1.4631		1.5188	2.4051	2.0477	2.0549	1.0957	1.0892	2.1584	2.1502	2.3928
C3	2.4160	1.5188		1.4060	2.7696	3.2971	2.1594	2.1311	1.0889	1.0974	1.9026
O4	2.7823	2.4051	1.4060		3.3115	3.6132	3.3497	2.6491	2.0211	2.0706	0.9657
H5	1.0117	2.0477	2.7696	3.3115		1.6230	2.3794	2.9135	3.7542	2.6502	2.7889
H6	1.0100	2.0549	3.2971	3.6132	1.6230		2.5517	2.2977	4.1504	3.6786	3.0145
H7	2.1550	1.0957	2.1594	3.3497	2.3794	2.5517		1.7656	2.4974	2.4830	3.4292
H8	2.0750	1.0892	2.1311	2.6491	2.9135	2.2977	1.7656		2.4622	3.0406	2.6837
H9	3.3710	2.1584	1.0889	2.0211	3.7542	4.1504	2.4974	2.4622		1.7635	2.7827
H10	2.7074	2.1502	1.0974	2.0706	2.6502	3.6786	2.4830	3.0406	1.7635		2.4063
H11	2.2336	2.3928	1.9026	0.9657	2.7889	3.0145	3.4292	2.6837	2.7827	2.4063

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.223		N1	C2	H7	113.977
N1	C2	H8	107.882		C2	N1	H5	110.341
C2	N1	H6	111.056		C2	C3	O4	110.574
C2	C3	H9	110.648		C2	C3	H10	109.488
C3	C2	H7	110.317		C3	C2	H8	108.474
C3	O4	H11	105.168		O4	C3	H9	107.535
O4	C3	H10	111.008		H5	N1	H6	106.792
H7	C2	H8	107.818		H9	C3	H10	107.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability