All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at B2PLYP=FULL/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP=FULL/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-311G**

	hartrees
Energy at 0K	-210.262670
Energy at 298.15K	-210.271895
HF Energy	-210.014573
Nuclear repulsion energy	134.756912

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 B2PLYP=FULL/6-311G**

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	3757	3757	70.09
2	A	3615	3615	2.26
3	A	3527	3527	0.30
4	A	3110	3110	48.01
5	A	3100	3100	30.72
6	A	3010	3010	78.79
7	A	2977	2977	74.54
8	A	1667	1667	31.00
9	A	1532	1532	0.36
10	A	1511	1511	6.28
11	A	1471	1471	80.27
12	A	1423	1423	8.78
13	A	1393	1393	2.81
14	A	1339	1339	2.48
15	A	1270	1270	23.50
16	A	1205	1205	8.38
17	A	1121	1121	51.14
18	A	1077	1077	30.03
19	A	1018	1018	9.25
20	A	944	944	66.47
21	A	892	892	13.44
22	A	838	838	81.54
23	A	601	601	127.55
24	A	545	545	10.76
25	A	332	332	0.44
26	A	276	276	13.91
27	A	195	195	6.69

Unscaled Zero Point Vibrational Energy (zpe) 21871.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21871.7 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 B2PLYP=FULL/6-311G**

A	B	C
0.47954	0.18972	0.15480

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

Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.353	-0.562	0.121
C2	-0.631	0.658	-0.271
C3	0.792	0.557	0.267
O4	1.398	-0.643	-0.169
H5	-1.655	-0.499	1.087
H6	-2.183	-0.691	-0.443
H7	-1.104	1.589	0.069
H8	-0.587	0.679	-1.362
H9	1.399	1.389	-0.095
H10	0.769	0.614	1.367
H11	0.687	-1.295	-0.099

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4704	2.4235	2.7669	1.0142	1.0121	2.1660	2.0802	3.3801	2.7271	2.1789
C2	1.4704		1.5248	2.4119	2.0571	2.0633	1.0987	1.0923	2.1649	2.1556	2.3622
C3	2.4235	1.5248		1.4129	2.7886	3.3036	2.1679	2.1378	1.0918	1.1017	1.8905
O4	2.7669	2.4119	1.4129		3.3042	3.5917	3.3610	2.6660	2.0334	2.0816	0.9668
H5	1.0142	2.0571	2.7886	3.3042		1.6298	2.3876	2.9205	3.7802	2.6822	2.7435
H6	1.0121	2.0633	3.3036	3.5917	1.6298		2.5737	2.2959	4.1569	3.7006	2.9537
H7	2.1660	1.0987	2.1679	3.3610	2.3876	2.5737		1.7734	2.5163	2.4791	3.3992
H8	2.0802	1.0923	2.1378	2.6660	2.9205	2.2959	1.7734		2.4602	3.0482	2.6674
H9	3.3801	2.1649	1.0918	2.0334	3.7802	4.1569	2.5163	2.4602		1.7707	2.7769
H10	2.7271	2.1556	1.1017	2.0816	2.6822	3.7006	2.4791	3.0482	1.7707		2.4078
H11	2.1789	2.3622	1.8905	0.9668	2.7435	2.9537	3.3992	2.6674	2.7769	2.4078

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.010		N1	C2	H7	114.159
N1	C2	H8	107.616		C2	N1	H5	110.428
C2	N1	H6	111.086		C2	C3	O4	110.310
C2	C3	H9	110.569		C2	C3	H10	109.253
C3	C2	H7	110.398		C3	C2	H8	108.411
C3	O4	H11	103.612		O4	C3	H9	107.863
O4	C3	H10	111.146		H5	N1	H6	107.091
H7	C2	H8	108.079		H9	C3	H10	107.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability