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	hartrees
Energy at 0K	-323.685887
Energy at 298.15K	-323.695250
HF Energy	-323.685887
Nuclear repulsion energy	249.160859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3480	4.83
2	A	3438	3390	0.14
3	A	3302	3256	278.77
4	A	3085	3041	9.29
5	A	3050	3007	32.01
6	A	2992	2950	19.67
7	A	2982	2941	12.88
8	A	1795	1770	285.62
9	A	1629	1606	26.10
10	A	1472	1452	9.60
11	A	1462	1442	2.92
12	A	1404	1384	349.12
13	A	1378	1359	4.82
14	A	1360	1341	9.89
15	A	1283	1265	4.25
16	A	1205	1188	5.98
17	A	1176	1160	28.44
18	A	1112	1096	10.99
19	A	1055	1041	45.56
20	A	998	984	1.03
21	A	925	912	53.28
22	A	891	879	52.55
23	A	835	823	85.46
24	A	778	767	5.08
25	A	718	708	6.63
26	A	557	549	3.02
27	A	514	507	0.78
28	A	401	395	4.45
29	A	350	345	12.77
30	A	282	278	12.40
31	A	273	269	16.18
32	A	221	218	0.35
33	A	61	60	0.96

Atom	x (Å)	y (Å)	z (Å)
N1	1.114	1.325	0.006
C2	1.439	-1.179	-0.237
C3	0.644	-0.028	0.378
C4	-0.866	-0.149	0.056
O5	-1.454	1.037	-0.202
O6	-1.465	-1.198	0.069
H7	1.521	1.311	-0.926
H8	1.835	1.653	0.639
H9	0.997	-2.138	0.042
H10	1.424	-1.110	-1.331
H11	0.700	-0.098	1.472
H12	2.480	-1.151	0.099
H13	-0.705	1.684	-0.155

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5364	1.4797	2.4691	2.5930	3.6081	1.0166	1.0140	3.4644	2.7948	2.0850	2.8289	1.8620
C2	2.5364		1.5281	2.5414	3.6440	2.9195	2.5849	2.9911	1.0917	1.0961	2.1530	1.0943	3.5781
C3	1.4797	1.5281		1.5490	2.4236	2.4316	2.0647	2.0761	2.1651	2.1682	1.0973	2.1698	2.2445
C4	2.4691	2.5414	1.5490		1.3483	1.2076	2.9655	3.2985	2.7249	2.8448	2.1115	3.4928	1.8523
O5	2.5930	3.6440	2.4236	1.3483		2.2504	3.0743	3.4501	4.0178	3.7639	2.9546	4.5113	0.9911
O6	3.6081	2.9195	2.4316	1.2076	2.2504		4.0245	4.3974	2.6352	3.2112	2.8042	3.9447	2.9885
H7	1.0166	2.5849	2.0647	2.9655	3.0743	4.0245		1.6329	3.6201	2.4567	2.9002	2.8342	2.3856
H8	1.0140	2.9911	2.0761	3.2985	3.4501	4.3974	1.6329		3.9276	3.4186	2.2467	2.9278	2.6615
H9	3.4644	1.0917	2.1651	2.7249	4.0178	2.6352	3.6201	3.9276		1.7676	2.5080	1.7816	4.1884
H10	2.7948	1.0961	2.1682	2.8448	3.7639	3.2112	2.4567	3.4186	1.7676		3.0668	1.7781	3.7049
H11	2.0850	2.1530	1.0973	2.1115	2.9546	2.8042	2.9002	2.2467	2.5080	3.0668		2.4821	2.7927
H12	2.8289	1.0943	2.1698	3.4928	4.5113	3.9447	2.8342	2.9278	1.7816	1.7781	2.4821		4.2719
H13	1.8620	3.5781	2.2445	1.8523	0.9911	2.9885	2.3856	2.6615	4.1884	3.7049	2.7927	4.2719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.660	N1	C3	C4	109.097
N1	C3	H11	106.008	C2	C3	C4	111.817
C2	C3	H11	109.058	C3	N1	H7	110.227
C3	N1	H8	111.198	C3	C2	H9	110.509
C3	C2	H10	110.309	C3	C2	H12	110.615
C3	C4	O5	113.451	C3	C4	O6	123.662
C4	C3	H11	104.448	C4	O5	H13	103.536
O5	C4	O6	122.783	H7	N1	H8	106.790
H9	C2	H10	107.696	H9	C2	H12	109.138
H10	C2	H12	108.498

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

using model chemistry: B97D3/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	-0.295
2	C	-0.243
3	C	-0.038
4	C	0.266
5	O	-0.231
6	O	-0.288
7	H	0.132
8	H	0.135
9	H	0.105
10	H	0.077
11	H	0.094
12	H	0.079
13	H	0.207

	x	y	z	Total
	4.821	1.975	0.297	5.219
CHELPG
AIM
ESP

	x	y	z
x	8.320	0.154	0.083
y	0.154	8.537	-0.088
z	0.083	-0.088	6.138

<r²>	163.073
(<r²>)^1/2	12.770

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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