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	hartrees
Energy at 0K	-323.692327
Energy at 298.15K	-323.701634
HF Energy	-323.692327
Nuclear repulsion energy	249.083585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3480	7.61
2	A	3443	3391	0.29
3	A	3298	3247	291.97
4	A	3084	3037	8.46
5	A	3051	3004	29.65
6	A	2994	2949	15.94
7	A	2982	2937	14.76
8	A	1782	1755	315.76
9	A	1627	1602	25.59
10	A	1472	1449	9.26
11	A	1462	1439	2.62
12	A	1390	1368	333.86
13	A	1378	1357	5.39
14	A	1358	1337	13.62
15	A	1280	1260	4.43
16	A	1206	1187	7.81
17	A	1171	1153	32.29
18	A	1110	1093	12.24
19	A	1049	1033	42.70
20	A	998	982	1.00
21	A	922	907	46.60
22	A	886	872	55.24
23	A	828	815	88.05
24	A	777	765	4.34
25	A	716	705	7.15
26	A	559	550	2.86
27	A	513	505	1.05
28	A	399	393	3.97
29	A	344	339	11.78
30	A	274	270	10.55
31	A	265	261	18.46
32	A	221	218	0.41
33	A	50	49	0.88

Atom	x (Å)	y (Å)	z (Å)
N1	1.134	1.310	0.025
C2	1.422	-1.191	-0.258
C3	0.644	-0.040	0.381
C4	-0.868	-0.139	0.059
O5	-1.437	1.049	-0.228
O6	-1.486	-1.177	0.092
H7	1.579	1.300	-0.889
H8	1.821	1.646	0.690
H9	0.972	-2.149	0.009
H10	1.403	-1.103	-1.350
H11	0.701	-0.131	1.472
H12	2.464	-1.179	0.075
H13	-0.683	1.691	-0.186

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5329	1.4792	2.4715	2.5964	3.6126	1.0161	1.0135	3.4624	2.7903	2.0874	2.8221	1.8682
C2	2.5329		1.5286	2.5396	3.6320	2.9289	2.5740	3.0170	1.0917	1.0961	2.1532	1.0941	3.5690
C3	1.4792	1.5286		1.5491	2.4265	2.4316	2.0686	2.0787	2.1663	2.1684	1.0969	2.1685	2.2533
C4	2.4715	2.5396	1.5491		1.3485	1.2081	2.9925	3.2883	2.7250	2.8414	2.1116	3.4905	1.8556
O5	2.5964	3.6320	2.4265	1.3485		2.2494	3.0973	3.4369	4.0106	3.7360	2.9757	4.5026	0.9911
O6	3.6126	2.9289	2.4316	1.2081	2.2494		4.0605	4.3883	2.6442	3.2301	2.7895	3.9501	2.9909
H7	1.0161	2.5740	2.0686	2.9925	3.0973	4.0605		1.6344	3.6148	2.4532	2.8966	2.8028	2.4001
H8	1.0135	3.0170	2.0787	3.2883	3.4369	4.3883	1.6344		3.9474	3.4486	2.2405	2.9612	2.6530
H9	3.4624	1.0917	2.1663	2.7250	4.0106	2.6442	3.6148	3.9474		1.7683	2.5075	1.7812	4.1855
H10	2.7903	1.0961	2.1684	2.8414	3.7360	3.2301	2.4532	3.4486	1.7683		3.0667	1.7783	3.6759
H11	2.0874	2.1532	1.0969	2.1116	2.9757	2.7895	2.8966	2.2405	2.5075	3.0667		2.4817	2.8255
H12	2.8221	1.0941	2.1685	3.4905	4.5026	3.9501	2.8028	2.9612	1.7812	1.7783	2.4817		4.2668
H13	1.8682	3.5690	2.2533	1.8556	0.9911	2.9909	2.4001	2.6530	4.1855	3.6759	2.8255	4.2668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.712	N1	C3	C4	109.378
N1	C3	H11	107.314	C2	C3	C4	111.205
C2	C3	H11	109.082	C3	N1	H7	110.618
C3	N1	H8	111.640	C3	C2	H9	110.419
C3	C2	H10	110.326	C3	C2	H12	110.446
C3	C4	O5	113.552	C3	C4	O6	123.274
C4	C3	H11	104.587	C4	O5	H13	103.913
O5	C4	O6	123.154	H7	N1	H8	107.269
H9	C2	H10	107.855	H9	C2	H12	109.155
H10	C2	H12	108.575

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.309
2	C	-0.468
3	C	0.517
4	C	0.569
5	O	-0.433
6	O	-0.682
7	H	0.018
8	H	-0.015
9	H	0.140
10	H	0.165
11	H	0.164
12	H	0.133
13	H	0.202

	x	y	z	Total
	4.963	1.885	0.326	5.319
CHELPG
AIM
ESP

	x	y	z
x	9.241	0.147	0.076
y	0.147	9.373	-0.107
z	0.076	-0.107	6.816

<r²>	163.460
(<r²>)^1/2	12.785

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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