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	hartrees
Energy at 0K	-323.845635
Energy at 298.15K	-323.855155
Nuclear repulsion energy	249.723911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3467	6.10
2	A	3502	3386	12.99
3	A	3479	3363	252.96
4	A	3129	3025	8.18
5	A	3093	2990	31.29
6	A	3035	2934	22.09
7	A	3028	2928	7.11
8	A	1853	1792	293.77
9	A	1663	1608	36.45
10	A	1501	1451	11.98
11	A	1491	1442	4.83
12	A	1432	1385	404.52
13	A	1409	1362	6.59
14	A	1393	1347	4.04
15	A	1317	1274	7.12
16	A	1230	1189	9.32
17	A	1212	1172	20.60
18	A	1145	1107	11.29
19	A	1086	1050	50.17
20	A	1019	985	1.04
21	A	938	907	47.13
22	A	888	859	68.17
23	A	857	829	102.98
24	A	803	776	10.19
25	A	739	714	8.74
26	A	562	543	5.04
27	A	532	514	0.95
28	A	408	394	4.84
29	A	363	351	13.82
30	A	308	298	13.49
31	A	278	268	13.30
32	A	230	222	0.29
33	A	75	72	1.09

Atom	x (Å)	y (Å)	z (Å)
N1	1.079	1.350	-0.029
C2	1.466	-1.156	-0.204
C3	0.645	-0.002	0.373
C4	-0.859	-0.165	0.054
O5	-1.490	0.998	-0.160
O6	-1.415	-1.230	0.032
H7	1.445	1.344	-0.977
H8	1.810	1.705	0.576
H9	1.036	-2.111	0.097
H10	1.464	-1.121	-1.298
H11	0.699	-0.040	1.467
H12	2.501	-1.105	0.142
H13	-0.784	1.680	-0.117

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5413	1.4761	2.4617	2.5964	3.5890	1.0160	1.0131	3.4633	2.8042	2.0779	2.8420	1.8942
C2	2.5413		1.5287	2.5406	3.6575	2.8914	2.6161	2.9851	1.0901	1.0946	2.1509	1.0928	3.6209
C3	1.4761	1.5287		1.5468	2.4174	2.4225	2.0674	2.0768	2.1619	2.1712	1.0960	2.1711	2.2613
C4	2.4617	2.5406	1.5468		1.3400	1.2016	2.9409	3.3008	2.7163	2.8523	2.1074	3.4907	1.8545
O5	2.5964	3.6575	2.4174	1.3400		2.2376	3.0664	3.4541	4.0135	3.8090	2.9179	4.5213	0.9827
O6	3.5890	2.8914	2.4225	1.2016	2.2376		3.9777	4.3945	2.6046	3.1724	2.8183	3.9197	2.9816
H7	1.0160	2.6161	2.0674	2.9409	3.0664	3.9777		1.6356	3.6407	2.4856	2.9064	2.8915	2.4128
H8	1.0131	2.9851	2.0768	3.3008	3.4541	4.3945	1.6356		3.9230	3.4088	2.2531	2.9261	2.6850
H9	3.4633	1.0901	2.1619	2.7163	4.0135	2.6046	3.6407	3.9230		1.7634	2.5054	1.7784	4.2103
H10	2.8042	1.0946	2.1712	2.8523	3.8090	3.1724	2.4856	3.4088	1.7634		3.0660	1.7750	3.7804
H11	2.0779	2.1509	1.0960	2.1074	2.9179	2.8183	2.9064	2.2531	2.5054	3.0660		2.4779	2.7692
H12	2.8420	1.0928	2.1711	3.4907	4.5213	3.9197	2.8915	2.9261	1.7784	1.7750	2.4779		4.3145
H13	1.8942	3.6209	2.2613	1.8545	0.9827	2.9816	2.4128	2.6850	4.2103	3.7804	2.7692	4.3145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.494	N1	C3	C4	109.022
N1	C3	H11	106.838	C2	C3	C4	111.396
C2	C3	H11	108.948	C3	N1	H7	110.760
C3	N1	H8	111.735	C3	C2	H9	110.161
C3	C2	H10	110.628	C3	C2	H12	110.730
C3	C4	O5	113.541	C3	C4	O6	123.139
C4	C3	H11	104.471	C4	O5	H13	104.920
O5	C4	O6	123.295	H7	N1	H8	107.433
H9	C2	H10	107.642	H9	C2	H12	109.118
H10	C2	H12	108.484

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

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.502
2	C	-0.268
3	C	-0.170
4	C	0.386
5	O	-0.300
6	O	-0.332
7	H	0.214
8	H	0.220
9	H	0.140
10	H	0.106
11	H	0.156
12	H	0.103
13	H	0.248

	x	y	z	Total
	4.839	2.165	0.327	5.311
CHELPG
AIM
ESP

	x	y	z
x	7.327	0.168	0.074
y	0.168	7.800	-0.056
z	0.074	-0.056	5.561

<r²>	163.371
(<r²>)^1/2	12.782

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

using model chemistry: B3LYP/6-311G**

States and conformations

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