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	hartrees
Energy at 0K	-320.617067
Energy at 298.15K	-320.626753
Nuclear repulsion energy	248.897992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3389	5.87
2	A	3543	3297	0.80
3	A	3457	3217	229.94
4	A	3240	3014	4.59
5	A	3205	2982	23.19
6	A	3158	2938	7.00
7	A	3140	2922	12.14
8	A	1905	1773	225.10
9	A	1792	1667	38.49
10	A	1622	1509	9.36
11	A	1616	1504	6.06
12	A	1523	1417	15.67
13	A	1465	1363	13.19
14	A	1457	1356	425.23
15	A	1402	1304	41.43
16	A	1302	1212	5.25
17	A	1265	1177	21.47
18	A	1210	1126	28.57
19	A	1122	1044	38.10
20	A	1082	1007	0.22
21	A	999	929	86.02
22	A	927	862	134.73
23	A	875	814	127.92
24	A	820	763	10.25
25	A	752	699	8.65
26	A	573	533	5.72
27	A	554	515	0.57
28	A	420	390	6.16
29	A	383	356	17.06
30	A	320	298	13.22
31	A	293	273	16.00
32	A	237	221	0.36
33	A	81	75	1.67

Atom	x (Å)	y (Å)	z (Å)
N1	1.050	1.369	-0.062
C2	1.470	-1.153	-0.188
C3	0.652	0.007	0.395
C4	-0.845	-0.179	0.059
O5	-1.498	0.996	-0.128
O6	-1.382	-1.267	-0.001
H7	1.357	1.360	-1.031
H8	1.765	1.786	0.523
H9	1.028	-2.096	0.125
H10	1.448	-1.113	-1.279
H11	0.726	-0.001	1.485
H12	2.507	-1.104	0.147
H13	-0.800	1.705	-0.104

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5596	1.4901	2.4492	2.5751	3.5869	1.0171	1.0141	3.4699	2.7925	2.0911	2.8780	1.8805
C2	2.5596		1.5351	2.5244	3.6647	2.8611	2.6536	3.0382	1.0877	1.0918	2.1633	1.0901	3.6514
C3	1.4901	1.5351		1.5452	2.4228	2.4327	2.0889	2.1025	2.1538	2.1658	1.0924	2.1769	2.2892
C4	2.4492	2.5244	1.5452		1.3564	1.2156	2.8997	3.2998	2.6815	2.8144	2.1292	3.4785	1.8916
O5	2.5751	3.6647	2.4228	1.3564		2.2698	3.0163	3.4196	4.0003	3.8007	2.9223	4.5300	0.9953
O6	3.5869	2.8611	2.4327	1.2156	2.2698		3.9335	4.4163	2.5517	3.1089	2.8733	3.8951	3.0311
H7	1.0171	2.6536	2.0889	2.8997	3.0163	3.9335		1.6625	3.6597	2.4875	2.9297	2.9640	2.3732
H8	1.0141	3.0382	2.1025	3.2998	3.4196	4.4163	1.6625		3.9716	3.4282	2.2799	3.0077	2.6420
H9	3.4699	1.0877	2.1538	2.6815	4.0003	2.5517	3.6597	3.9716		1.7643	2.5161	1.7807	4.2245
H10	2.7925	1.0918	2.1658	2.8144	3.8007	3.1089	2.4875	3.4282	1.7643		3.0652	1.7760	3.7915
H11	2.0911	2.1633	1.0924	2.1292	2.9223	2.8733	2.9297	2.2799	2.5161	3.0652		2.4857	2.7868
H12	2.8780	1.0901	2.1769	3.4785	4.5300	3.8951	2.9640	3.0077	1.7807	1.7760	2.4857		4.3466
H13	1.8805	3.6514	2.2892	1.8916	0.9953	3.0311	2.3732	2.6420	4.2245	3.7915	2.7868	4.3466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.568	N1	C3	C4	107.571
N1	C3	H11	107.130	C2	C3	C4	110.075
C2	C3	H11	109.685	C3	N1	H7	111.449
C3	N1	H8	112.807	C3	C2	H9	109.218
C3	C2	H10	109.916	C3	C2	H12	110.899
C3	C4	O5	113.064	C3	C4	O6	123.115
C4	C3	H11	106.381	C4	O5	H13	106.080
O5	C4	O6	123.803	H7	N1	H8	109.861
H9	C2	H10	108.090	H9	C2	H12	109.698
H10	C2	H12	108.970

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

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

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