CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	3	yes	C1 OH in	¹A

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-210.218428
Energy at 298.15K	-210.227513
HF Energy	-209.989255
Nuclear repulsion energy	133.934888

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3598	59.23
2	A	3604	3466	4.40
3	A	3511	3376	0.46
4	A	3119	3000	38.23
5	A	3109	2990	26.63
6	A	3017	2902	76.45
7	A	2996	2881	58.39
8	A	1648	1585	27.74
9	A	1501	1443	0.72
10	A	1490	1433	5.41
11	A	1437	1382	52.19
12	A	1399	1345	16.27
13	A	1360	1308	4.14
14	A	1320	1269	3.27
15	A	1251	1204	23.52
16	A	1181	1136	7.99
17	A	1114	1071	39.24
18	A	1064	1024	48.98
19	A	1006	968	7.51
20	A	923	888	53.10
21	A	885	851	14.20
22	A	817	786	80.42
23	A	545	524	73.23
24	A	518	498	52.94
25	A	322	310	0.76
26	A	262	252	10.97
27	A	172	165	5.77

Unscaled Zero Point Vibrational Energy (zpe) 21654.4 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 20827.2 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/aug-cc-pVDZ

A	B	C
0.48178	0.18452	0.15203

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.372	-0.565	0.121
C2	-0.638	0.647	-0.279
C3	0.780	0.558	0.275
O4	1.430	-0.626	-0.169
H5	-1.671	-0.503	1.092
H6	-2.211	-0.692	-0.438
H7	-1.108	1.588	0.057
H8	-0.590	0.663	-1.376
H9	1.383	1.408	-0.071
H10	0.749	0.592	1.380
H11	0.759	-1.323	-0.108

Atom - Atom Distances (Å)

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4726	2.4328	2.8185	1.0177	1.0156	2.1695	2.0884	3.3942	2.7244	2.2735
C2	1.4726		1.5250	2.4314	2.0663	2.0721	1.1042	1.0982	2.1694	2.1630	2.4210
C3	2.4328	1.5250		1.4225	2.7934	3.3194	2.1619	2.1479	1.0976	1.1063	1.9199
O4	2.8185	2.4314	1.4225		3.3507	3.6519	3.3763	2.6833	2.0372	2.0856	0.9698
H5	1.0177	2.0663	2.7934	3.3507		1.6328	2.3992	2.9359	3.7856	2.6715	2.8314
H6	1.0156	2.0721	3.3194	3.6519	1.6328		2.5804	2.3122	4.1788	3.7030	3.0537
H7	2.1695	1.1042	2.1619	3.3763	2.3992	2.5804		1.7828	2.5012	2.4881	3.4620
H8	2.0884	1.0982	2.1479	2.6833	2.9359	2.3122	1.7828		2.4801	3.0649	2.7151
H9	3.3942	2.1694	1.0976	2.0372	3.7856	4.1788	2.5012	2.4801		1.7814	2.8017
H10	2.7244	2.1630	1.1063	2.0856	2.6715	3.7030	2.4881	3.0649	1.7814		2.4250
H11	2.2735	2.4210	1.9199	0.9698	2.8314	3.0537	3.4620	2.7151	2.8017	2.4250

picture of monoethanolamine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.493	N1	C2	H7	113.932
N1	C2	H8	107.773	C2	N1	H5	110.818
C2	N1	H6	111.454	C2	C3	O4	111.109
C2	C3	H9	110.563	C2	C3	H10	109.552
C3	C2	H7	109.591	C3	C2	H8	108.845
C3	O4	H11	105.175	O4	C3	H9	107.173
O4	C3	H10	110.506	H5	N1	H6	106.846
H7	C2	H8	108.093	H9	C3	H10	107.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1 OH out)

Conformer 3 (C1 OH in)