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	hartrees
Energy at 0K	-323.828160
Energy at 298.15K	-323.837679
Nuclear repulsion energy	249.715460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3467	3.11
2	A	3503	3385	0.78
3	A	3450	3334	204.84
4	A	3134	3028	10.82
5	A	3096	2992	36.72
6	A	3041	2938	25.11
7	A	3034	2932	8.51
8	A	1857	1794	290.89
9	A	1710	1653	42.29
10	A	1517	1466	12.22
11	A	1507	1456	5.08
12	A	1448	1399	431.91
13	A	1421	1374	8.41
14	A	1405	1357	4.24
15	A	1326	1281	9.22
16	A	1238	1197	4.87
17	A	1217	1176	20.60
18	A	1151	1112	12.12
19	A	1093	1056	54.67
20	A	1025	990	1.23
21	A	946	914	67.00
22	A	898	868	72.13
23	A	868	839	105.18
24	A	804	777	10.32
25	A	740	715	9.45
26	A	562	543	5.67
27	A	532	514	0.84
28	A	410	396	5.06
29	A	370	358	15.46
30	A	310	299	13.86
31	A	277	268	12.31
32	A	227	219	0.33
33	A	74	72	1.19

Atom	x (Å)	y (Å)	z (Å)
N1	1.067	1.357	-0.036
C2	1.476	-1.146	-0.197
C3	0.646	0.003	0.373
C4	-0.858	-0.172	0.053
O5	-1.497	0.989	-0.150
O6	-1.405	-1.241	0.023
H7	1.412	1.353	-0.991
H8	1.810	1.713	0.552
H9	1.066	-2.106	0.119
H10	1.465	-1.129	-1.291
H11	0.702	-0.026	1.468
H12	2.514	-1.079	0.138
H13	-0.805	1.685	-0.102

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5418	1.4761	2.4594	2.5925	3.5859	1.0157	1.0128	3.4660	2.8134	2.0755	2.8386	1.9018
C2	2.5418		1.5279	2.5418	3.6605	2.8907	2.6234	2.9748	1.0900	1.0946	2.1505	1.0930	3.6377
C3	1.4761	1.5279		1.5472	2.4160	2.4234	2.0669	2.0769	2.1646	2.1731	1.0964	2.1715	2.2722
C4	2.4594	2.5418	1.5472		1.3400	1.2012	2.9271	3.3044	2.7287	2.8499	2.1106	3.4931	1.8639
O5	2.5925	3.6605	2.4160	1.3400		2.2378	3.0499	3.4576	4.0267	3.8159	2.9124	4.5217	0.9828
O6	3.5859	2.8907	2.4234	1.2012	2.2378		3.9609	4.3977	2.6194	3.1583	2.8285	3.9241	2.9892
H7	1.0157	2.6234	2.0669	2.9271	3.0499	3.9609		1.6344	3.6489	2.5008	2.9074	2.8987	2.4123
H8	1.0128	2.9748	2.0769	3.3044	3.4576	4.3977	1.6344		3.9145	3.4054	2.2563	2.9087	2.6962
H9	3.4660	1.0900	2.1646	2.7287	4.0267	2.6194	3.6489	3.9145		1.7612	2.5049	1.7758	4.2333
H10	2.8134	1.0946	2.1731	2.8499	3.8159	3.1583	2.5008	3.4054	1.7612		3.0676	1.7737	3.8068
H11	2.0755	2.1505	1.0964	2.1106	2.9124	2.8285	2.9074	2.2563	2.5049	3.0676		2.4820	2.7684
H12	2.8386	1.0930	2.1715	3.4931	4.5217	3.9241	2.8987	2.9087	1.7758	1.7737	2.4820		4.3263
H13	1.9018	3.6377	2.2722	1.8639	0.9828	2.9892	2.4123	2.6962	4.2333	3.8068	2.7684	4.3263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.574	N1	C3	C4	108.851
N1	C3	H11	106.635	C2	C3	C4	111.497
C2	C3	H11	108.951	C3	N1	H7	110.732
C3	N1	H8	111.766	C3	C2	H9	110.435
C3	C2	H10	110.832	C3	C2	H12	110.807
C3	C4	O5	113.419	C3	C4	O6	123.217
C4	C3	H11	104.661	C4	O5	H13	105.704
O5	C4	O6	123.341	H7	N1	H8	107.359
H9	C2	H10	107.451	H9	C2	H12	108.871
H10	C2	H12	108.345

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	-0.796
2	C	-0.608
3	C	-0.219
4	C	0.470
5	O	-0.492
6	O	-0.331
7	H	0.334
8	H	0.341
9	H	0.242
10	H	0.207
11	H	0.241
12	H	0.203
13	H	0.408

	x	y	z	Total
	4.931	2.224	0.333	5.420
CHELPG
AIM
ESP

	x	y	z
x	7.193	0.170	0.083
y	0.170	7.704	-0.050
z	0.083	-0.050	5.468

<r²>	163.486
(<r²>)^1/2	12.786

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)