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	hartrees
Energy at 0K	-322.910634
Energy at 298.15K	-322.920263
HF Energy	-321.936370
Nuclear repulsion energy	250.288251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3475	7.78
2	A	3556	3379	10.64
3	A	3534	3358	203.94
4	A	3198	3039	6.46
5	A	3168	3010	23.78
6	A	3095	2941	11.77
7	A	3081	2928	12.69
8	A	1860	1767	231.70
9	A	1735	1648	47.79
10	A	1537	1460	17.97
11	A	1528	1452	4.30
12	A	1466	1393	432.24
13	A	1445	1373	10.90
14	A	1426	1355	4.71
15	A	1347	1280	18.20
16	A	1271	1208	5.54
17	A	1239	1178	12.02
18	A	1185	1126	6.88
19	A	1126	1071	61.56
20	A	1041	990	0.95
21	A	976	927	89.28
22	A	926	880	52.71
23	A	894	849	108.79
24	A	821	780	12.38
25	A	744	707	9.25
26	A	569	540	6.97
27	A	540	514	0.64
28	A	417	397	5.25
29	A	379	360	16.96
30	A	310	295	12.33
31	A	288	273	11.79
32	A	247	234	1.20
33	A	72	68	1.27

Atom	x (Å)	y (Å)	z (Å)
N1	1.037	1.366	-0.091
C2	1.482	-1.124	-0.153
C3	0.642	0.028	0.377
C4	-0.847	-0.180	0.050
O5	-1.520	0.968	-0.103
O6	-1.355	-1.272	-0.027
H7	1.387	1.307	-1.043
H8	1.779	1.746	0.482
H9	1.089	-2.075	0.209
H10	1.452	-1.144	-1.246
H11	0.693	0.042	1.473
H12	2.522	-1.021	0.167
H13	-0.844	1.671	-0.004

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5307	1.4712	2.4411	2.5884	3.5618	1.0150	1.0118	3.4542	2.7939	2.0779	2.8234	1.9073
C2	2.5307		1.5218	2.5214	3.6603	2.8442	2.5913	2.9544	1.0902	1.0942	2.1507	1.0926	3.6394
C3	1.4712	1.5218		1.5385	2.4061	2.4173	2.0506	2.0624	2.1567	2.1600	1.0968	2.1636	2.2470
C4	2.4411	2.5214	1.5385		1.3397	1.2070	2.8971	3.2850	2.7130	2.8095	2.1079	3.4743	1.8514
O5	2.5884	3.6603	2.4061	1.3397		2.2472	3.0740	3.4404	4.0201	3.8215	2.8700	4.5136	0.9807
O6	3.5618	2.8442	2.4173	1.2070	2.2472		3.8990	4.3808	2.5831	3.0633	2.8581	3.8904	2.9868
H7	1.0150	2.5913	2.0506	2.8971	3.0740	3.8990		1.6341	3.6184	2.4607	2.8997	2.8591	2.4870
H8	1.0118	2.9544	2.0624	3.2850	3.4404	4.3808	1.6341		3.8920	3.3829	2.2506	2.8823	2.6687
H9	3.4542	1.0902	2.1567	2.7130	4.0201	2.5831	3.6184	3.8920		1.7649	2.4969	1.7795	4.2197
H10	2.7939	1.0942	2.1600	2.8095	3.8215	3.0633	2.4607	3.3829	1.7649		3.0618	1.7766	3.8388
H11	2.0779	2.1507	1.0968	2.1079	2.8700	2.8581	2.8997	2.2506	2.4969	3.0618		2.4866	2.6818
H12	2.8234	1.0926	2.1636	3.4743	4.5136	3.8904	2.8591	2.8823	1.7795	1.7766	2.4866		4.3133
H13	1.9073	3.6394	2.2470	1.8514	0.9807	2.9868	2.4870	2.6687	4.2197	3.8388	2.6818	4.3133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.448	N1	C3	C4	108.381
N1	C3	H11	107.123	C2	C3	C4	110.955
C2	C3	H11	109.359	C3	N1	H7	109.770
C3	N1	H8	110.965	C3	C2	H9	110.216
C3	C2	H10	110.248	C3	C2	H12	110.627
C3	C4	O5	113.252	C3	C4	O6	122.946
C4	C3	H11	104.996	C4	O5	H13	104.796
O5	C4	O6	123.778	H7	N1	H8	107.456
H9	C2	H10	107.795	H9	C2	H12	109.221
H10	C2	H12	108.669

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

using model chemistry: MP2/6-311G*

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 CH3CH(NH2)COOH (Alanine)

using model chemistry: MP2/6-311G*

States and conformations

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