All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-206.636972
Energy at 298.15K	-206.645890
HF Energy	-206.440086
Nuclear repulsion energy	131.436007

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/STO-3G

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	3855	3427	1.45
2	A	3795	3374	10.08
3	A	3610	3209	9.65
4	A	3504	3115	5.15
5	A	3467	3082	8.26
6	A	3373	2998	7.98
7	A	3332	2962	19.85
8	A	1906	1694	5.82
9	A	1726	1534	3.46
10	A	1705	1516	1.93
11	A	1673	1487	37.21
12	A	1576	1401	8.88
13	A	1528	1358	5.54
14	A	1477	1313	3.93
15	A	1386	1232	14.03
16	A	1292	1148	6.99
17	A	1218	1083	2.13
18	A	1157	1028	2.54
19	A	1147	1019	33.81
20	A	1078	958	12.70
21	A	973	865	1.54
22	A	919	817	20.55
23	A	559	497	7.20
24	A	539	479	100.57
25	A	309	275	2.15
26	A	295	262	27.37
27	A	145	129	10.50

Unscaled Zero Point Vibrational Energy (zpe) 23771.2 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 21130.3 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/STO-3G

A	B	C
0.44947	0.18404	0.14789

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.345	-0.624	0.104
C2	-0.667	0.685	-0.264
C3	0.810	0.583	0.263
O4	1.432	-0.660	-0.176
H5	-1.621	-0.516	1.119
H6	-2.283	-0.605	-0.383
H7	-1.172	1.586	0.148
H8	-0.663	0.764	-1.369
H9	1.416	1.431	-0.122
H10	0.792	0.662	1.378
H11	0.634	-1.285	-0.086

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.5199	2.4754	2.7913	1.0577	1.0567	2.2175	2.1360	3.4496	2.8012	2.0951
C2	1.5199		1.5717	2.4942	2.0654	2.0708	1.1120	1.1078	2.2171	2.1969	2.3673
C3	2.4754	1.5717		1.4569	2.8018	3.3753	2.2245	2.2063	1.1113	1.1179	1.9077
O4	2.7913	2.4942	1.4569		3.3194	3.7205	3.4536	2.8000	2.0915	2.1378	1.0174
H5	1.0577	2.0654	2.8018	3.3194		1.6442	2.3583	2.9575	3.8150	2.6978	2.6700
H6	1.0567	2.0708	3.3753	3.7205	1.6442		2.5131	2.3382	4.2300	3.7632	3.0095
H7	2.2175	1.1120	2.2245	3.4536	2.3583	2.5131		1.7990	2.6067	2.4949	3.3995
H8	2.1360	1.1078	2.2063	2.8000	2.9575	2.3382	1.7990		2.5149	3.1106	2.7436
H9	3.4496	2.2171	1.1113	2.0915	3.8150	4.2300	2.6067	2.5149		1.7971	2.8263
H10	2.8012	2.1969	1.1179	2.1378	2.6978	3.7632	2.4949	3.1106	1.7971		2.4406
H11	2.0951	2.3673	1.9077	1.0174	2.6700	3.0095	3.3995	2.7436	2.8263	2.4406

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	106.379		N1	C2	H7	113.922
N1	C2	H8	107.725		C2	N1	H5	105.093
C2	N1	H6	105.560		C2	C3	O4	110.827
C2	C3	H9	110.277		C2	C3	H10	108.358
C3	C2	H7	110.808		C3	C2	H8	109.641
C3	O4	H11	99.349		O4	C3	H9	108.299
O4	C3	H10	111.578		H5	N1	H6	102.093
H7	C2	H8	108.275		H9	C3	H10	107.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability