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	hartrees
Energy at 0K	-322.756126
Energy at 298.15K
Nuclear repulsion energy	248.876338

Atom	x (Å)	y (Å)	z (Å)
N1	1.929	0.562	0.133
C2	1.347	-0.681	-0.376
C3	0.020	-0.969	0.318
C4	-1.086	0.035	0.028
O5	-0.708	1.305	-0.036
O6	-2.220	-0.293	-0.109
H7	2.677	0.880	-0.455
H8	2.306	0.426	1.054
H9	2.011	-1.537	-0.254
H10	1.181	-0.555	-1.443
H11	-0.358	-1.945	0.035
H12	0.172	-0.988	1.398
H13	0.246	1.378	0.077

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4638	2.4537	3.0625	2.7446	4.2427	1.0033	1.0045	2.1355	2.0714	3.3943	2.6627	1.8709
C2	1.4638		1.5247	2.5683	2.8783	3.5979	2.0525	2.0473	1.0898	1.0870	2.1615	2.1501	2.3785
C3	2.4537	1.5247		1.5215	2.4142	2.3786	3.3279	2.7772	2.1473	2.1488	1.0839	1.0910	2.3702
C4	3.0625	2.5683	1.5215		1.3275	1.1881	3.8870	3.5651	3.4842	2.7660	2.1091	2.1221	1.8927
O5	2.7446	2.8783	2.4142	1.3275		2.2014	3.4369	3.3229	3.9390	3.0012	3.2698	2.8441	0.9634
O6	4.2427	3.5979	2.3786	1.1881	2.2014		5.0472	4.7278	4.4122	3.6621	2.4935	2.9112	2.9846
H7	1.0033	2.0525	3.3279	3.8870	3.4369	5.0472		1.6191	2.5153	2.2967	4.1750	3.6332	2.5375
H8	1.0045	2.0473	2.7772	3.5651	3.3229	4.7278	1.6191		2.3772	2.9093	3.7088	2.5831	2.4701
H9	2.1355	1.0898	2.1473	3.4842	3.9390	4.4122	2.5153	2.3772		1.7514	2.4207	2.5320	3.4233
H10	2.0714	1.0870	2.1488	2.7660	3.0012	3.6621	2.2967	2.9093	1.7514		2.5460	3.0456	2.6307
H11	3.3943	2.1615	1.0839	2.1091	3.2698	2.4935	4.1750	3.7088	2.4207	2.5460		1.7474	3.3775
H12	2.6627	2.1501	1.0910	2.1221	2.8441	2.9112	3.6332	2.5831	2.5320	3.0456	1.7474		2.7107
H13	1.8709	2.3785	2.3702	1.8927	0.9634	2.9846	2.5375	2.4701	3.4233	2.6307	3.3775	2.7107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.364	N1	C2	H9	112.677
N1	C2	H10	107.679	C2	N1	H7	111.228
C2	N1	H8	110.702	C2	C3	C4	114.942
C2	C3	H11	110.782	C2	C3	H12	109.452
C3	C2	H9	109.303	C3	C2	H10	109.587
C3	C4	O5	115.686	C3	C4	O6	122.292
C4	C3	H11	106.899	C4	C3	H12	107.492
C4	O5	H13	110.406	O5	C4	O6	122.010
H7	N1	H8	107.487	H9	C2	H10	107.135
H11	C3	H12	106.921

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)

using model chemistry: CID/6-311G*

States and conformations

	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 NH2CH2CH2COOH (β–alanine)

using model chemistry: CID/6-311G*

States and conformations

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)