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	hartrees
Energy at 0K	-209.818276
Energy at 298.15K
HF Energy	-209.121962
Nuclear repulsion energy	134.248308

Atom	x (Å)	y (Å)	z (Å)
N1	-1.351	-0.574	0.118
C2	-0.635	0.655	-0.275
C3	0.790	0.555	0.272
O4	1.406	-0.637	-0.173
H5	-1.639	-0.489	1.098
H6	-2.223	-0.648	-0.411
H7	-1.117	1.596	0.065
H8	-0.585	0.677	-1.379
H9	1.400	1.407	-0.078
H10	0.756	0.608	1.385
H11	0.692	-1.293	-0.106

	N1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11
N1		1.4753	2.4259	2.7728	1.0248	1.0224	2.1836	2.0957	3.3961	2.7283	2.1782
C2	1.4753		1.5304	2.4173	2.0498	2.0583	1.1112	1.1054	2.1791	2.1671	2.3631
C3	2.4259	1.5304		1.4132	2.7701	3.3159	2.1830	2.1531	1.1049	1.1150	1.8889
O4	2.7728	2.4173	1.4132		3.3021	3.6365	3.3775	2.6732	2.0463	2.0972	0.9712
H5	1.0248	2.0498	2.7701	3.3021		1.6259	2.3855	2.9336	3.7703	2.6499	2.7443
H6	1.0224	2.0583	3.3159	3.6365	1.6259		2.5472	2.3182	4.1790	3.6987	3.0015
H7	2.1836	1.1112	2.1830	3.3775	2.3855	2.5472		1.7927	2.5283	2.4961	3.4135
H8	2.0957	1.1054	2.1531	2.6732	2.9336	2.3182	1.7927		2.4841	3.0739	2.6707
H9	3.3961	2.1791	1.1049	2.0463	3.7703	4.1790	2.5283	2.4841		1.7876	2.7915
H10	2.7283	2.1671	1.1150	2.0972	2.6499	3.6987	2.4961	3.0739	1.7876		2.4171
H11	2.1782	2.3631	1.8889	0.9712	2.7443	3.0015	3.4135	2.6707	2.7915	2.4171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.612	N1	C2	H7	114.449
N1	C2	H8	107.737	C2	N1	H5	108.810
C2	N1	H6	109.663	C2	C3	O4	110.349
C2	C3	H9	110.526	C2	C3	H10	109.000
C3	C2	H7	110.453	C3	C2	H8	108.467
C3	O4	H11	103.220	O4	C3	H9	108.086
O4	C3	H10	111.561	H5	N1	H6	105.158
H7	C2	H8	107.952	H9	C3	H10	107.276

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1 OH out)

Conformer 3 (C1 OH in)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1 OH out)

Conformer 3 (C1 OH in)

All results from a given calculation for HOCH₂CH₂NH₂ (monoethanolamine)