All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

Vibrational Frequencies calculated at CCD/aug-cc-pVDZ

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCD/aug-cc-pVDZ

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.866383
Energy at 298.15K	-209.875486
HF Energy	-209.142356
Nuclear repulsion energy	133.531173

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 CCD/aug-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	3807	3672	52.61
2	A	3605	3477	3.12
3	A	3513	3389	0.49
4	A	3116	3005	38.70
5	A	3105	2994	27.28
6	A	3021	2914	66.07
7	A	3003	2896	52.09
8	A	1660	1601	28.03
9	A	1509	1456	0.46
10	A	1497	1444	4.91
11	A	1456	1404	53.59
12	A	1413	1362	19.17
13	A	1377	1328	3.09
14	A	1330	1283	3.03
15	A	1261	1216	21.09
16	A	1189	1147	5.16
17	A	1134	1093	44.34
18	A	1078	1040	39.12
19	A	1015	979	10.75
20	A	942	909	56.12
21	A	892	860	13.68
22	A	835	805	67.31
23	A	536	517	52.62
24	A	505	487	80.49
25	A	323	312	1.01
26	A	261	251	11.19
27	A	179	172	5.24

Unscaled Zero Point Vibrational Energy (zpe) 21780.7 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 21007.5 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 CCD/aug-cc-pVDZ

A	B	C
0.48214	0.18225	0.15097

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.381	-0.569	0.122
C2	-0.640	0.643	-0.286
C3	0.779	0.556	0.282
O4	1.442	-0.619	-0.173
H5	-1.677	-0.490	1.095
H6	-2.231	-0.677	-0.429
H7	-1.114	1.590	0.042
H8	-0.582	0.651	-1.387
H9	1.380	1.418	-0.050
H10	0.737	0.577	1.391
H11	0.784	-1.326	-0.107

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4775	2.4400	2.8384	1.0206	1.0185	2.1765	2.0978	3.4057	2.7218	2.3053
C2	1.4775		1.5304	2.4375	2.0653	2.0719	1.1082	1.1029	2.1765	2.1704	2.4372
C3	2.4400	1.5304		1.4239	2.7903	3.3287	2.1701	2.1551	1.1022	1.1102	1.9218
O4	2.8384	2.4375	1.4239		3.3692	3.6819	3.3853	2.6804	2.0416	2.0911	0.9676
H5	1.0206	2.0653	2.7903	3.3692		1.6325	2.3984	2.9429	3.7813	2.6558	2.8641
H6	1.0185	2.0719	3.3287	3.6819	1.6325		2.5702	2.3232	4.1915	3.7001	3.1011
H7	2.1765	1.1082	2.1701	3.3853	2.3984	2.5702		1.7904	2.5020	2.5046	3.4829
H8	2.0978	1.1029	2.1551	2.6804	2.9429	2.3232	1.7904		2.4951	3.0759	2.7231
H9	3.4057	2.1765	1.1022	2.0416	3.7813	4.1915	2.5020	2.4951		1.7882	2.8084
H10	2.7218	2.1704	1.1102	2.0911	2.6558	3.7001	2.5046	3.0759	1.7882		2.4222
H11	2.3053	2.4372	1.9218	0.9676	2.8641	3.1011	3.4829	2.7231	2.8084	2.4222

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	108.415		N1	C2	H7	113.886
N1	C2	H8	107.896		C2	N1	H5	110.189
C2	N1	H6	110.871		C2	C3	O4	111.140
C2	C3	H9	110.482		C2	C3	H10	109.532
C3	C2	H7	109.623		C3	C2	H8	108.769
C3	O4	H11	105.356		O4	C3	H9	107.159
O4	C3	H10	110.600		H5	N1	H6	106.375
H7	C2	H8	108.137		H9	C3	H10	107.852

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability