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	hartrees
Energy at 0K	-323.654472
Energy at 298.15K	-323.663887
HF Energy	-323.654472
Nuclear repulsion energy	248.948089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3477	3.61
2	A	3437	3387	0.42
3	A	3311	3263	285.97
4	A	3086	3041	11.17
5	A	3050	3007	37.34
6	A	2988	2945	24.17
7	A	2981	2938	12.59
8	A	1804	1778	278.35
9	A	1634	1611	31.64
10	A	1474	1453	11.05
11	A	1463	1442	4.44
12	A	1414	1394	356.90
13	A	1378	1358	8.33
14	A	1362	1343	6.35
15	A	1285	1267	4.02
16	A	1203	1186	5.56
17	A	1177	1160	28.31
18	A	1116	1100	11.14
19	A	1062	1047	51.14
20	A	998	984	1.59
21	A	926	913	61.56
22	A	897	884	55.76
23	A	844	832	86.97
24	A	779	768	6.83
25	A	718	708	6.91
26	A	552	545	4.07
27	A	517	509	0.78
28	A	403	397	4.95
29	A	356	351	14.03
30	A	304	299	15.00
31	A	273	269	13.12
32	A	224	221	0.33
33	A	69	68	1.14

Atom	x (Å)	y (Å)	z (Å)
N1	1.086	1.346	-0.022
C2	1.463	-1.164	-0.212
C3	0.647	-0.011	0.378
C4	-0.864	-0.162	0.055
O5	-1.478	1.017	-0.169
O6	-1.436	-1.226	0.038
H7	1.453	1.329	-0.972
H8	1.831	1.685	0.581
H9	1.036	-2.123	0.094
H10	1.444	-1.125	-1.309
H11	0.702	-0.054	1.475
H12	2.507	-1.110	0.122
H13	-0.741	1.678	-0.117

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5454	1.4814	2.4663	2.5892	3.6030	1.0189	1.0160	3.4717	2.8089	2.0854	2.8411	1.8590
C2	2.5454		1.5305	2.5477	3.6622	2.9110	2.6065	2.9802	1.0937	1.0982	2.1579	1.0966	3.5977
C3	1.4814	1.5305		1.5524	2.4233	2.4354	2.0658	2.0786	2.1662	2.1724	1.0998	2.1749	2.2413
C4	2.4663	2.5477	1.5524		1.3484	1.2083	2.9404	3.3091	2.7310	2.8483	2.1171	3.5018	1.8522
O5	2.5892	3.6622	2.4233	1.3484		2.2534	3.0551	3.4576	4.0316	3.7982	2.9333	4.5263	0.9914
O6	3.6030	2.9110	2.4354	1.2083	2.2534		3.9871	4.4095	2.6308	3.1813	2.8305	3.9453	2.9903
H7	1.0189	2.6065	2.0658	2.9404	3.0551	3.9871		1.6372	3.6372	2.4768	2.9097	2.8735	2.3802
H8	1.0160	2.9802	2.0786	3.3091	3.4576	4.4095	1.6372		3.9209	3.4083	2.2583	2.9123	2.6642
H9	3.4717	1.0937	2.1662	2.7310	4.0316	2.6308	3.6372	3.9209		1.7699	2.5099	1.7857	4.2014
H10	2.8089	1.0982	2.1724	2.8483	3.7982	3.1813	2.4768	3.4083	1.7699		3.0737	1.7826	3.7482
H11	2.0854	2.1579	1.0998	2.1171	2.9333	2.8305	2.9097	2.2583	2.5099	3.0737		2.4902	2.7598
H12	2.8411	1.0966	2.1749	3.5018	4.5263	3.9453	2.8735	2.9123	1.7857	1.7826	2.4902		4.2865
H13	1.8590	3.5977	2.2413	1.8522	0.9914	2.9903	2.3802	2.6642	4.2014	3.7482	2.7598	4.2865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.853	N1	C3	C4	108.733
N1	C3	H11	106.072	C2	C3	C4	111.815
C2	C3	H11	109.097	C3	N1	H7	110.186
C3	N1	H8	111.279	C3	C2	H9	110.375
C3	C2	H10	110.335	C3	C2	H12	110.712
C3	C4	O5	113.203	C3	C4	O6	123.598
C4	C3	H11	104.516	C4	O5	H13	103.431
O5	C4	O6	123.036	H7	N1	H8	106.947
H9	C2	H10	107.637	H9	C2	H12	109.175
H10	C2	H12	108.530

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

using model chemistry: B97D3/6-311G**

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	-0.495
2	C	-0.275
3	C	-0.175
4	C	0.372
5	O	-0.289
6	O	-0.326
7	H	0.216
8	H	0.221
9	H	0.141
10	H	0.108
11	H	0.156
12	H	0.104
13	H	0.241

	x	y	z	Total
	4.819	2.050	0.307	5.246
CHELPG
AIM
ESP

	x	y	z
x	7.650	0.156	0.088
y	0.156	8.053	-0.067
z	0.088	-0.067	5.683

<r²>	163.241
(<r²>)^1/2	12.777

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

using model chemistry: B97D3/6-311G**

States and conformations

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