All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at MP4/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP4/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/cc-pVDZ

	hartrees
Energy at 0K	-209.834832
Energy at 298.15K	-209.844070
HF Energy	-209.121170
Nuclear repulsion energy	134.211247

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 MP4/cc-pVDZ

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	3733	3609
2	A	3572	3454
3	A	3481	3365
4	A	3106	3003
5	A	3096	2993
6	A	3008	2908
7	A	2963	2865
8	A	1647	1593
9	A	1510	1460
10	A	1491	1442
11	A	1470	1421
12	A	1415	1368
13	A	1378	1333
14	A	1331	1287
15	A	1262	1220
16	A	1194	1155
17	A	1128	1091
18	A	1076	1041
19	A	1024	990
20	A	967	935
21	A	897	867
22	A	853	824
23	A	594	574
24	A	540	522
25	A	332	321
26	A	280	271
27	A	201	195

Unscaled Zero Point Vibrational Energy (zpe) 21773.4 cm^-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 21052.7 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 MP4/cc-pVDZ

A	B	C
0.47341	0.18974	0.15459

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

Geometric Data calculated at MP4/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.344	-0.577	0.118
C2	-0.635	0.660	-0.274
C3	0.793	0.558	0.271
O4	1.398	-0.644	-0.173
H5	-1.629	-0.491	1.100
H6	-2.220	-0.649	-0.407
H7	-1.120	1.601	0.070
H8	-0.588	0.684	-1.379
H9	1.407	1.406	-0.085
H10	0.760	0.616	1.386
H11	0.667	-1.284	-0.108

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4783	2.4241	2.7579	1.0265	1.0240	2.1893	2.0982	3.3971	2.7306	2.1435
C2	1.4783		1.5322	2.4175	2.0500	2.0597	1.1125	1.1065	2.1826	2.1689	2.3460
C3	2.4241	1.5322		1.4163	2.7669	3.3157	2.1878	2.1552	1.1061	1.1167	1.8848
O4	2.7579	2.4175	1.4163		3.2874	3.6254	3.3815	2.6760	2.0516	2.1027	0.9741
H5	1.0265	2.0500	2.7669	3.2874		1.6268	2.3868	2.9350	3.7716	2.6491	2.7132
H6	1.0240	2.0597	3.3157	3.6254	1.6268		2.5494	2.3207	4.1812	3.7008	2.9709
H7	2.1893	1.1125	2.1878	3.3815	2.3868	2.5494		1.7957	2.5391	2.4968	3.3979
H8	2.0982	1.1065	2.1552	2.6760	2.9350	2.3207	1.7957		2.4851	3.0767	2.6576
H9	3.3971	2.1826	1.1061	2.0516	3.7716	4.1812	2.5391	2.4851		1.7904	2.7904
H10	2.7306	2.1689	1.1167	2.1027	2.6491	3.7008	2.4968	3.0767	1.7904		2.4189
H11	2.1435	2.3460	1.8848	0.9741	2.7132	2.9709	3.3979	2.6576	2.7904	2.4189

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	107.251		N1	C2	H7	114.617
N1	C2	H8	107.669		C2	N1	H5	108.513
C2	N1	H6	109.459		C2	C3	O4	110.089
C2	C3	H9	110.604		C2	C3	H10	108.916
C3	C2	H7	110.630		C3	C2	H8	108.451
C3	O4	H11	102.511		O4	C3	H9	108.220
O4	C3	H10	111.672		H5	N1	H6	104.997
H7	C2	H8	108.041		H9	C3	H10	107.308

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability