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	hartrees
Energy at 0K	-322.855604
Energy at 298.15K
HF Energy	-321.889196
Nuclear repulsion energy	249.556861

Atom	x (Å)	y (Å)	z (Å)
N1	1.063	1.356	-0.059
C2	1.476	-1.137	-0.174
C3	0.645	0.016	0.374
C4	-0.847	-0.173	0.049
O5	-1.513	0.985	-0.117
O6	-1.384	-1.261	-0.006
H7	1.345	1.352	-1.035
H8	1.850	1.694	0.483
H9	1.097	-2.091	0.188
H10	1.433	-1.148	-1.265
H11	0.696	0.007	1.467
H12	2.516	-1.024	0.132
H13	-0.850	1.700	-0.067

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5296	1.4687	2.4491	2.6038	3.5832	1.0163	1.0136	3.4553	2.8039	2.0694	2.7942	1.9440
C2	2.5296		1.5235	2.5252	3.6662	2.8671	2.6372	2.9312	1.0879	1.0913	2.1479	1.0901	3.6705
C3	1.4687	1.5235		1.5387	2.4160	2.4272	2.0640	2.0691	2.1625	2.1592	1.0949	2.1538	2.2948
C4	2.4491	2.5252	1.5387		1.3458	1.2147	2.8820	3.3090	2.7342	2.8068	2.1037	3.4698	1.8767
O5	2.6038	3.6662	2.4160	1.3458		2.2524	3.0245	3.4892	4.0450	3.8144	2.8890	4.5087	0.9770
O6	3.5832	2.8671	2.4272	1.2147	2.2524		3.9156	4.4081	2.6226	3.0874	2.8472	3.9090	3.0099
H7	1.0163	2.6372	2.0640	2.8820	3.0245	3.9156		1.6368	3.6618	2.5124	2.9142	2.8945	2.4238
H8	1.0136	2.9312	2.0691	3.3090	3.4892	4.4081	1.6368		3.8705	3.3633	2.2684	2.8205	2.7554
H9	3.4553	1.0879	2.1625	2.7342	4.0450	2.6226	3.6618	3.8705		1.7639	2.4896	1.7761	4.2691
H10	2.8039	1.0913	2.1592	2.8068	3.8144	3.0874	2.5124	3.3633	1.7639		3.0568	1.7719	3.8420
H11	2.0694	2.1479	1.0949	2.1037	2.8890	2.8472	2.9142	2.2684	2.4896	3.0568		2.4810	2.7590
H12	2.7942	1.0901	2.1538	3.4698	4.5087	3.9090	2.8945	2.8205	1.7761	1.7719	2.4810		4.3344
H13	1.9440	3.6705	2.2948	1.8767	0.9770	3.0099	2.4238	2.7554	4.2691	3.8420	2.7590	4.3344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.420	N1	C3	C4	109.030
N1	C3	H11	106.748	C2	C3	C4	111.101
C2	C3	H11	109.140	C3	N1	H7	111.006
C3	N1	H8	111.610	C3	C2	H9	110.698
C3	C2	H10	110.236	C3	C2	H12	109.874
C3	C4	O5	113.605	C3	C4	O6	123.225
C4	C3	H11	104.780	C4	O5	H13	106.717
O5	C4	O6	123.122	H7	N1	H8	107.484
H9	C2	H10	108.082	H9	C2	H12	109.263
H10	C2	H12	108.638

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)

using model chemistry: MP2/6-31+G**

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 CH3CH(NH2)COOH (Alanine)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)