All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at QCISD/6-31G**

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

Geometric Data calculated at QCISD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/6-31G**

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

Geometric Data calculated at QCISD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-209.808333
Energy at 298.15K	-209.817562
HF Energy	-209.117502
Nuclear repulsion energy	134.588944

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/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	3835	3611	53.01
2	A	3664	3449	0.57
3	A	3570	3360	0.22
4	A	3163	2978	47.60
5	A	3154	2969	32.03
6	A	3065	2885	70.24
7	A	3036	2858	69.17
8	A	1707	1607	30.36
9	A	1576	1484	0.22
10	A	1557	1466	3.02
11	A	1493	1406	72.44
12	A	1454	1369	25.47
13	A	1420	1337	6.79
14	A	1366	1286	2.42
15	A	1294	1218	23.86
16	A	1220	1149	9.65
17	A	1148	1081	48.50
18	A	1097	1033	30.95
19	A	1041	980	17.43
20	A	976	919	68.34
21	A	909	856	14.62
22	A	864	813	75.10
23	A	569	536	125.04
24	A	537	506	38.14
25	A	337	317	0.54
26	A	276	259	14.59
27	A	199	187	5.78

Unscaled Zero Point Vibrational Energy (zpe) 22263.4 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 20958.7 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 QCISD/6-31G**

A	B	C
0.48226	0.18779	0.15415

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.358	-0.567	0.121
C2	-0.634	0.649	-0.278
C3	0.783	0.557	0.275
O4	1.412	-0.631	-0.172
H5	-1.652	-0.488	1.089
H6	-2.203	-0.673	-0.427
H7	-1.110	1.583	0.048
H8	-0.580	0.663	-1.368
H9	1.385	1.399	-0.069
H10	0.748	0.601	1.373
H11	0.724	-1.307	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4708	2.4229	2.7864	1.0149	1.0129	2.1656	2.0822	3.3805	2.7141	2.2203
C2	1.4708		1.5239	2.4160	2.0495	2.0574	1.0975	1.0913	2.1641	2.1539	2.3878
C3	2.4229	1.5239		1.4159	2.7720	3.3049	2.1652	2.1373	1.0912	1.1002	1.9012
O4	2.7864	2.4160	1.4159		3.3165	3.6248	3.3630	2.6597	2.0323	2.0846	0.9674
H5	1.0149	2.0495	2.7720	3.3165		1.6239	2.3808	2.9177	3.7588	2.6503	2.7795
H6	1.0129	2.0574	3.3049	3.6248	1.6239		2.5514	2.3033	4.1592	3.6839	3.0130
H7	2.1656	1.0975	2.1652	3.3630	2.3808	2.5514		1.7698	2.5048	2.4843	3.4255
H8	2.0822	1.0913	2.1373	2.6597	2.9177	2.3033	1.7698		2.4681	3.0467	2.6815
H9	3.3805	2.1641	1.0912	2.0323	3.7588	4.1592	2.5048	2.4681		1.7679	2.7853
H10	2.7141	2.1539	1.1002	2.0846	2.6503	3.6839	2.4843	3.0467	1.7679		2.4096
H11	2.2203	2.3878	1.9012	0.9674	2.7795	3.0130	3.4255	2.6815	2.7853	2.4096

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.994		N1	C2	H7	114.170
N1	C2	H8	107.803		C2	N1	H5	109.710
C2	N1	H6	110.505		C2	C3	O4	110.480
C2	C3	H9	110.608		C2	C3	H10	109.267
C3	C2	H7	110.312		C3	C2	H8	108.492
C3	O4	H11	104.237		O4	C3	H9	107.610
O4	C3	H10	111.273		H5	N1	H6	106.410
H7	C2	H8	107.915		H9	C3	H10	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability