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	hartrees
Energy at 0K	-322.381291
Energy at 298.15K	-322.390586
HF Energy	-321.763980
Nuclear repulsion energy	244.302530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3502	9.54
2	A	3517	3388	1.84
3	A	3344	3220	215.45
4	A	3152	3036	12.75
5	A	3130	3014	33.77
6	A	3071	2958	16.90
7	A	3027	2915	22.24
8	A	1715	1652	43.03
9	A	1685	1623	206.25
10	A	1541	1484	11.57
11	A	1535	1478	4.86
12	A	1456	1402	10.12
13	A	1382	1331	22.71
14	A	1354	1304	19.24
15	A	1329	1280	350.78
16	A	1288	1240	5.46
17	A	1186	1143	19.93
18	A	1117	1076	17.05
19	A	1057	1018	50.51
20	A	1026	988	2.39
21	A	950	915	118.24
22	A	893	860	149.45
23	A	841	810	120.42
24	A	768	740	2.30
25	A	693	667	14.12
26	A	603	581	8.15
27	A	510	491	1.68
28	A	384	370	0.73
29	A	336	323	12.06
30	A	282	271	17.45
31	A	258	249	4.36
32	A	233	224	1.87
33	A	51	49	0.90

Atom	x (Å)	y (Å)	z (Å)
N1	1.299	-1.149	-0.258
C2	1.280	1.263	0.488
C3	0.633	0.190	-0.443
C4	-0.885	0.052	-0.093
O5	-1.202	-1.144	0.558
O6	-1.735	0.938	-0.343
H7	2.196	-1.095	0.231
H8	1.391	-1.688	-1.123
H9	0.725	2.212	0.410
H10	1.251	0.924	1.540
H11	0.693	0.540	-1.490
H12	2.330	1.439	0.196
H13	-0.353	-1.677	0.602

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5240	1.5068	2.4984	2.6312	3.6838	1.0229	1.0239	3.4736	2.7439	2.1770	2.8218	1.9359
C2	2.5240		1.5605	2.5482	3.4579	3.1445	2.5423	3.3640	1.1021	1.1053	2.1865	1.1044	3.3644
C3	1.5068	1.5605		1.5647	2.4797	2.4856	2.1328	2.1367	2.1956	2.2023	1.1060	2.2014	2.3556
C4	2.4984	2.5482	1.5647		1.3971	1.2531	3.3041	3.0447	2.7406	2.8264	2.1639	3.5141	1.9374
O5	2.6312	3.4579	2.4797	1.3971		2.3301	3.4147	3.1375	3.8722	3.3550	3.2587	4.3908	1.0039
O6	3.6838	3.1445	2.4856	1.2531	2.3301		4.4631	4.1565	2.8706	3.5299	2.7143	4.1314	3.1051
H7	1.0229	2.5423	2.1328	3.3041	3.4147	4.4631		1.6837	3.6234	2.5852	2.8102	2.5373	2.6410
H8	1.0239	3.3640	2.1367	3.0447	3.1375	4.1565	1.6837		4.2428	3.7329	2.3640	3.5214	2.4524
H9	3.4736	1.1021	2.1956	2.7406	3.8722	2.8706	3.6234	4.2428		1.7921	2.5305	1.7945	4.0395
H10	2.7439	1.1053	2.2023	2.8264	3.3550	3.5299	2.5852	3.7329	1.7921		3.1048	1.7996	3.1960
H11	2.1770	2.1865	1.1060	2.1639	3.2587	2.7143	2.8102	2.3640	2.5305	3.1048		2.5161	3.2224
H12	2.8218	1.1044	2.2014	3.5141	4.3908	4.1314	2.5373	3.5214	1.7945	1.7996	2.5161		4.1317
H13	1.9359	3.3644	2.3556	1.9374	1.0039	3.1051	2.6410	2.4524	4.0395	3.1960	3.2224	4.1317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	110.737	N1	C3	C4	108.845
N1	C3	H11	111.943	C2	C3	C4	109.252
C2	C3	H11	108.979	C3	N1	H7	113.558
C3	N1	H8	113.831	C3	C2	H9	109.902
C3	C2	H10	110.240	C3	C2	H12	110.222
C3	C4	O5	113.575	C3	C4	O6	123.412
C4	C3	H11	106.983	C4	O5	H13	106.439
O5	C4	O6	122.995	H7	N1	H8	110.695
H9	C2	H10	108.556	H9	C2	H12	108.830
H10	C2	H12	109.053

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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