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	hartrees
Energy at 0K	-323.878770
Energy at 298.15K	-323.888236
Nuclear repulsion energy	249.955346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3468	8.08
2	A	3503	3386	2.70
3	A	3469	3353	256.20
4	A	3128	3024	6.83
5	A	3092	2989	27.57
6	A	3038	2937	18.75
7	A	3029	2928	8.12
8	A	1842	1781	299.76
9	A	1659	1603	30.47
10	A	1502	1452	10.18
11	A	1492	1442	3.25
12	A	1420	1372	392.40
13	A	1411	1363	8.65
14	A	1392	1345	6.88
15	A	1317	1273	8.40
16	A	1233	1192	9.29
17	A	1214	1173	19.04
18	A	1143	1105	10.86
19	A	1080	1044	44.34
20	A	1020	986	0.69
21	A	938	907	41.31
22	A	881	851	64.73
23	A	849	821	100.00
24	A	803	776	6.91
25	A	739	714	8.35
26	A	567	548	3.79
27	A	529	512	1.11
28	A	406	393	4.22
29	A	356	344	12.12
30	A	283	274	12.42
31	A	276	267	15.81
32	A	229	221	0.27
33	A	66	63	0.91

Atom	x (Å)	y (Å)	z (Å)
N1	1.111	1.326	0.001
C2	1.439	-1.173	-0.232
C3	0.643	-0.020	0.374
C4	-0.862	-0.150	0.055
O5	-1.464	1.019	-0.196
O6	-1.447	-1.199	0.066
H7	1.522	1.323	-0.926
H8	1.813	1.671	0.641
H9	0.993	-2.126	0.042
H10	1.440	-1.107	-1.323
H11	0.696	-0.088	1.464
H12	2.472	-1.150	0.115
H13	-0.746	1.689	-0.160

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5309	1.4739	2.4647	2.6014	3.5951	1.0134	1.0107	3.4548	2.7887	2.0771	2.8272	1.8995
C2	2.5309		1.5261	2.5340	3.6379	2.9010	2.5918	2.9981	1.0877	1.0922	2.1456	1.0902	3.6009
C3	1.4739	1.5261		1.5433	2.4179	2.4187	2.0660	2.0739	2.1606	2.1665	1.0932	2.1651	2.2662
C4	2.4647	2.5340	1.5433		1.3392	1.2013	2.9692	3.2883	2.7106	2.8480	2.1012	3.4808	1.8547
O5	2.6014	3.6379	2.4179	1.3392		2.2338	3.0894	3.4449	3.9989	3.7713	2.9413	4.5050	0.9822
O6	3.5951	2.9010	2.4187	1.2013	2.2338		4.0200	4.3810	2.6104	3.2045	2.7894	3.9194	2.9799
H7	1.0134	2.5918	2.0660	2.9692	3.0894	4.0200		1.6312	3.6216	2.4634	2.8957	2.8460	2.4218
H8	1.0107	2.9981	2.0739	3.2883	3.4449	4.3810	1.6312		3.9307	3.4219	2.2403	2.9437	2.6821
H9	3.4548	1.0877	2.1606	2.7106	3.9989	2.6104	3.6216	3.9307		1.7607	2.5028	1.7738	4.1977
H10	2.7887	1.0922	2.1665	2.8480	3.7713	3.2045	2.4634	3.4219	1.7607		3.0583	1.7701	3.7339
H11	2.0771	2.1456	1.0932	2.1012	2.9413	2.7894	2.8957	2.2403	2.5028	3.0583		2.4695	2.8066
H12	2.8272	1.0902	2.1651	3.4808	4.5050	3.9194	2.8460	2.9437	1.7738	1.7701	2.4695		4.2997
H13	1.8995	3.6009	2.2662	1.8547	0.9822	2.9799	2.4218	2.6821	4.1977	3.7339	2.8066	4.2997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.044	N1	C3	C4	109.527
N1	C3	H11	107.091	C2	C3	C4	111.288
C2	C3	H11	108.879	C3	N1	H7	110.973
C3	N1	H8	111.818	C3	C2	H9	110.383
C3	C2	H10	110.575	C3	C2	H12	110.589
C3	C4	O5	113.842	C3	C4	O6	123.110
C4	C3	H11	104.380	C4	O5	H13	105.014
O5	C4	O6	123.021	H7	N1	H8	107.389
H9	C2	H10	107.747	H9	C2	H12	109.068
H10	C2	H12	108.403

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

using model chemistry: B3LYP/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	-0.336
2	C	-0.280
3	C	-0.054
4	C	0.294
5	O	-0.241
6	O	-0.300
7	H	0.143
8	H	0.148
9	H	0.120
10	H	0.090
11	H	0.114
12	H	0.092
13	H	0.211

	x	y	z	Total
	4.869	2.088	0.314	5.307
CHELPG
AIM
ESP

	x	y	z
x	7.979	0.164	0.068
y	0.164	8.262	-0.078
z	0.068	-0.078	6.005

<r²>	163.247
(<r²>)^1/2	12.777

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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