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	hartrees
Energy at 0K	-323.513652
Energy at 298.15K	-323.522952
HF Energy	-323.513652
Nuclear repulsion energy	249.045844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3471	8.74
2	A	3425	3384	0.22
3	A	3205	3166	322.89
4	A	3072	3034	4.30
5	A	3042	3005	22.52
6	A	2977	2941	17.83
7	A	2970	2934	6.69
8	A	1783	1762	297.59
9	A	1601	1582	28.92
10	A	1448	1431	12.09
11	A	1438	1421	3.86
12	A	1391	1374	343.53
13	A	1353	1336	9.85
14	A	1337	1321	8.64
15	A	1259	1244	3.29
16	A	1194	1180	11.08
17	A	1171	1157	22.47
18	A	1110	1097	7.85
19	A	1051	1038	38.93
20	A	985	974	1.17
21	A	918	906	55.65
22	A	902	891	34.09
23	A	828	818	96.96
24	A	777	768	4.76
25	A	712	704	5.27
26	A	560	553	2.33
27	A	510	504	0.92
28	A	393	388	4.62
29	A	346	342	13.73
30	A	275	271	13.19
31	A	263	260	14.52
32	A	227	225	0.29
33	A	61	60	1.03

Atom	x (Å)	y (Å)	z (Å)
N1	1.131	1.307	0.065
C2	1.406	-1.204	-0.283
C3	0.649	-0.054	0.382
C4	-0.869	-0.128	0.094
O5	-1.404	1.061	-0.244
O6	-1.506	-1.159	0.101
H7	1.428	1.363	-0.911
H8	1.938	1.560	0.636
H9	0.947	-2.165	-0.023
H10	1.371	-1.104	-1.378
H11	0.724	-0.158	1.477
H12	2.458	-1.211	0.032
H13	-0.614	1.663	-0.296

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5503	1.4787	2.4618	2.5655	3.6113	1.0223	1.0198	3.4785	2.8205	2.0751	2.8470	1.8175
C2	2.5503		1.5287	2.5447	3.6089	2.9377	2.6429	2.9612	1.0961	1.0999	2.1579	1.0984	3.5074
C3	1.4787	1.5287		1.5468	2.4184	2.4384	2.0708	2.0812	2.1700	2.1726	1.1027	2.1754	2.2371
C4	2.4618	2.5447	1.5468		1.3463	1.2125	2.9174	3.3196	2.7320	2.8526	2.1100	3.4994	1.8504
O5	2.5655	3.6089	2.4184	1.3463		2.2488	2.9253	3.4912	3.9977	3.6973	2.9961	4.4889	0.9944
O6	3.6113	2.9377	2.4384	1.2125	2.2488		3.9998	4.4207	2.6548	3.2353	2.8059	3.9651	2.9864
H7	1.0223	2.6429	2.0708	2.9174	2.9253	3.9998		1.6408	3.6699	2.5115	2.9178	2.9289	2.1543
H8	1.0198	2.9612	2.0812	3.3196	3.4912	4.4207	1.6408		3.9107	3.3875	2.2654	2.8838	2.7186
H9	3.4785	1.0961	2.1700	2.7320	3.9977	2.6548	3.6699	3.9107		1.7721	2.5157	1.7873	4.1435
H10	2.8205	1.0999	2.1726	2.8526	3.6973	3.2353	2.5115	3.3875	1.7721		3.0763	1.7840	3.5734
H11	2.0751	2.1579	1.1027	2.1100	2.9961	2.8059	2.9178	2.2654	2.5157	3.0763		2.4901	2.8727
H12	2.8470	1.0984	2.1754	3.4994	4.4889	3.9651	2.9289	2.8838	1.7873	1.7840	2.4901		4.2200
H13	1.8175	3.5074	2.2371	1.8504	0.9944	2.9864	2.1543	2.7186	4.1435	3.5734	2.8727	4.2200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.981	N1	C3	C4	108.894
N1	C3	H11	106.088	C2	C3	C4	111.666
C2	C3	H11	109.111	C3	N1	H7	110.455
C3	N1	H8	111.487	C3	C2	H9	110.446
C3	C2	H10	110.420	C3	C2	H12	110.737
C3	C4	O5	113.242	C3	C4	O6	123.730
C4	C3	H11	104.317	C4	O5	H13	103.447
O5	C4	O6	122.917	H7	N1	H8	106.926
H9	C2	H10	107.600	H9	C2	H12	109.067
H10	C2	H12	108.489

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.342
2	C	-0.258
3	C	0.010
4	C	0.214
5	O	-0.213
6	O	-0.279
7	H	0.156
8	H	0.164
9	H	0.104
10	H	0.076
11	H	0.084
12	H	0.081
13	H	0.203

	x	y	z	Total
	5.020	1.953	0.334	5.397
CHELPG
AIM
ESP

	x	y	z
x	8.677	0.169	0.087
y	0.169	8.841	-0.109
z	0.087	-0.109	6.397

<r²>	163.257
(<r²>)^1/2	12.777

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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