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	hartrees
Energy at 0K	-322.867246
Energy at 298.15K	-322.876866
HF Energy	-321.894290
Nuclear repulsion energy	249.765827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3437	7.27
2	A	3523	3349	153.29
3	A	3507	3333	140.84
4	A	3217	3057	5.13
5	A	3186	3028	20.39
6	A	3098	2944	12.31
7	A	3091	2937	13.81
8	A	1870	1777	230.66
9	A	1649	1567	31.60
10	A	1499	1424	29.59
11	A	1489	1416	4.11
12	A	1464	1392	372.16
13	A	1411	1341	8.71
14	A	1397	1328	5.80
15	A	1338	1271	15.02
16	A	1259	1197	12.36
17	A	1227	1166	10.31
18	A	1178	1120	8.20
19	A	1125	1069	48.01
20	A	1025	974	1.30
21	A	958	911	60.45
22	A	920	874	51.51
23	A	880	836	79.21
24	A	816	776	14.07
25	A	739	703	7.43
26	A	568	540	6.48
27	A	539	512	0.42
28	A	414	393	5.62
29	A	371	353	20.82
30	A	311	296	13.50
31	A	285	271	12.95
32	A	242	230	1.09
33	A	82	78	1.33

Atom	x (Å)	y (Å)	z (Å)
N1	1.042	1.369	-0.066
C2	1.483	-1.130	-0.167
C3	0.644	0.021	0.377
C4	-0.849	-0.176	0.051
O5	-1.515	0.981	-0.109
O6	-1.375	-1.266	-0.016
H7	1.333	1.322	-1.047
H8	1.866	1.679	0.450
H9	1.084	-2.091	0.189
H10	1.449	-1.141	-1.269
H11	0.697	0.021	1.481
H12	2.533	-1.033	0.152
H13	-0.800	1.658	-0.055

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5400	1.4733	2.4446	2.5857	3.5760	1.0243	1.0211	3.4693	2.8128	2.0806	2.8354	1.8637
C2	2.5400		1.5250	2.5292	3.6668	2.8655	2.6103	2.9014	1.0989	1.1029	2.1587	1.1012	3.6050
C3	1.4733	1.5250		1.5407	2.4116	2.4267	2.0481	2.0610	2.1656	2.1695	1.1056	2.1747	2.2245
C4	2.4446	2.5292	1.5407		1.3444	1.2122	2.8657	3.3128	2.7245	2.8204	2.1147	3.4901	1.8377
O5	2.5857	3.6668	2.4116	1.3444		2.2534	3.0169	3.4973	4.0345	3.8245	2.8877	4.5280	0.9860
O6	3.5760	2.8655	2.4267	1.2122	2.2534		3.8854	4.4045	2.6022	3.0920	2.8622	3.9185	2.9804
H7	1.0243	2.6103	2.0481	2.8657	3.0169	3.8854		1.6288	3.6384	2.4759	2.9136	2.9025	2.3754
H8	1.0211	2.9014	2.0610	3.3128	3.4973	4.4045	1.6288		3.8587	3.3285	2.2758	2.8081	2.7136
H9	3.4693	1.0989	2.1656	2.7245	4.0345	2.6022	3.6384	3.8587		1.7777	2.5063	1.7939	4.2023
H10	2.8128	1.1029	2.1695	2.8204	3.8245	3.0920	2.4759	3.3285	1.7777		3.0789	1.7903	3.7895
H11	2.0806	2.1587	1.1056	2.1147	2.8877	2.8622	2.9136	2.2758	2.5063	3.0789		2.5000	2.6974
H12	2.8354	1.1012	2.1747	3.4901	4.5280	3.9185	2.9025	2.8081	1.7939	1.7903	2.5000		4.2879
H13	1.8637	3.6050	2.2245	1.8377	0.9860	2.9804	2.3754	2.7136	4.2023	3.7895	2.6974	4.2879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.789	N1	C3	C4	108.381
N1	C3	H11	106.693	C2	C3	C4	111.176
C2	C3	H11	109.260	C3	N1	H7	108.842
C3	N1	H8	110.109	C3	C2	H9	110.183
C3	C2	H10	110.258	C3	C2	H12	110.770
C3	C4	O5	113.237	C3	C4	O6	123.198
C4	C3	H11	104.898	C4	O5	H13	103.029
O5	C4	O6	123.536	H7	N1	H8	105.558
H9	C2	H10	107.679	H9	C2	H12	109.248
H10	C2	H12	108.631

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

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

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