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	hartrees
Energy at 0K	-323.780692
Energy at 298.15K	-323.790127
HF Energy	-323.780692
Nuclear repulsion energy	249.757392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3445	4.77
2	A	3481	3359	0.22
3	A	3363	3245	271.18
4	A	3139	3029	8.09
5	A	3106	2997	30.58
6	A	3043	2937	14.83
7	A	3034	2928	15.99
8	A	1850	1785	266.30
9	A	1662	1603	25.89
10	A	1509	1456	8.23
11	A	1501	1448	3.81
12	A	1434	1383	380.49
13	A	1405	1356	3.97
14	A	1388	1340	5.38
15	A	1313	1267	8.94
16	A	1233	1190	10.63
17	A	1209	1167	12.27
18	A	1141	1101	7.59
19	A	1087	1049	43.79
20	A	1013	977	0.85
21	A	944	911	58.41
22	A	907	875	49.15
23	A	866	836	81.09
24	A	796	768	5.87
25	A	726	701	6.25
26	A	558	538	3.79
27	A	523	505	0.85
28	A	395	381	5.51
29	A	355	343	17.24
30	A	301	291	15.42
31	A	263	254	12.97
32	A	219	211	0.27
33	A	77	75	1.14

Atom	x (Å)	y (Å)	z (Å)
N1	1.083	1.338	0.001
C2	1.442	-1.174	-0.230
C3	0.646	-0.020	0.381
C4	-0.859	-0.153	0.065
O5	-1.447	1.024	-0.187
O6	-1.447	-1.207	0.053
H7	1.413	1.338	-0.962
H8	1.863	1.642	0.575
H9	0.989	-2.127	0.049
H10	1.435	-1.108	-1.325
H11	0.711	-0.077	1.475
H12	2.481	-1.153	0.113
H13	-0.694	1.663	-0.153

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5476	1.4769	2.4498	2.5571	3.5888	1.0180	1.0152	3.4671	2.8042	2.0771	2.8583	1.8133
C2	2.5476		1.5290	2.5345	3.6303	2.9024	2.6166	2.9587	1.0921	1.0961	2.1556	1.0945	3.5514
C3	1.4769	1.5290		1.5436	2.4074	2.4277	2.0591	2.0695	2.1606	2.1717	1.0972	2.1730	2.2166
C4	2.4498	2.5345	1.5436		1.3399	1.2064	2.9059	3.3007	2.7045	2.8476	2.1114	3.4868	1.8364
O5	2.5571	3.6303	2.4074	1.3399		2.2438	2.9804	3.4531	3.9905	3.7617	2.9380	4.5011	0.9883
O6	3.5888	2.9024	2.4277	1.2064	2.2438		3.9607	4.3980	2.6039	3.1959	2.8200	3.9283	2.9737
H7	1.0180	2.6166	2.0591	2.9059	2.9804	3.9607		1.6306	3.6351	2.4732	2.9047	2.9157	2.2804
H8	1.0152	2.9587	2.0695	3.3007	3.4531	4.3980	1.6306		3.9050	3.3696	2.2566	2.8992	2.6590
H9	3.4671	1.0921	2.1606	2.7045	3.9905	2.6039	3.6351	3.9050		1.7676	2.5134	1.7831	4.1520
H10	2.8042	1.0961	2.1717	2.8476	3.7617	3.1959	2.4732	3.3696	1.7676		3.0703	1.7778	3.6856
H11	2.0771	2.1556	1.0972	2.1114	2.9380	2.8200	2.9047	2.2566	2.5134	3.0703		2.4795	2.7658
H12	2.8583	1.0945	2.1730	3.4868	4.5011	3.9283	2.9157	2.8992	1.7831	1.7778	2.4795		4.2517
H13	1.8133	3.5514	2.2166	1.8364	0.9883	2.9737	2.2804	2.6590	4.1520	3.6856	2.7658	4.2517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.877	N1	C3	C4	108.374
N1	C3	H11	106.660	C2	C3	C4	111.146
C2	C3	H11	109.227	C3	N1	H7	109.880
C3	N1	H8	110.921	C3	C2	H9	109.919
C3	C2	H10	110.559	C3	C2	H12	110.758
C3	C4	O5	113.014	C3	C4	O6	123.497
C4	C3	H11	104.906	C4	O5	H13	103.097
O5	C4	O6	123.488	H7	N1	H8	106.641
H9	C2	H10	107.764	H9	C2	H12	109.270
H10	C2	H12	108.501

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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