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	hartrees
Energy at 0K	-321.993754
Energy at 298.15K	-322.003498
Nuclear repulsion energy	252.216666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4045	3675	199.68
2	A	3824	3475	13.87
3	A	3738	3396	5.56
4	A	3268	2969	13.05
5	A	3218	2924	42.04
6	A	3175	2885	14.87
7	A	3161	2872	19.70
8	A	2015	1831	400.20
9	A	1794	1630	37.25
10	A	1618	1470	13.44
11	A	1607	1460	2.62
12	A	1541	1400	81.48
13	A	1533	1393	181.19
14	A	1506	1369	180.13
15	A	1439	1307	75.37
16	A	1333	1211	13.74
17	A	1319	1199	3.75
18	A	1248	1134	15.16
19	A	1176	1068	55.70
20	A	1097	996	0.82
21	A	1010	918	32.34
22	A	941	855	108.95
23	A	881	800	5.28
24	A	812	738	8.97
25	A	785	713	121.27
26	A	602	547	10.39
27	A	571	519	2.25
28	A	440	400	6.40
29	A	379	345	9.77
30	A	301	274	17.12
31	A	283	257	14.65
32	A	249	226	1.19
33	A	60	55	1.37

Atom	x (Å)	y (Å)	z (Å)
N1	1.075	1.352	-0.042
C2	1.474	-1.124	-0.188
C3	0.638	0.023	0.367
C4	-0.848	-0.170	0.049
O5	-1.532	0.939	-0.139
O6	-1.358	-1.232	0.018
H7	1.395	1.359	-0.989
H8	1.818	1.690	0.530
H9	1.097	-2.075	0.155
H10	1.449	-1.126	-1.273
H11	0.680	-0.006	1.451
H12	2.504	-1.016	0.129
H13	-0.938	1.677	-0.104

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5116	1.4570	2.4544	2.6411	3.5494	0.9992	0.9965	3.4325	2.7914	2.0564	2.7710	2.0399
C2	2.5116		1.5243	2.5219	3.6459	2.8414	2.6103	2.9241	1.0794	1.0849	2.1377	1.0835	3.6966
C3	1.4570	1.5243		1.5324	2.4090	2.3837	2.0486	2.0479	2.1585	2.1607	1.0855	2.1496	2.3320
C4	2.4544	2.5219	1.5324		1.3163	1.1782	2.9068	3.2857	2.7249	2.8180	2.0808	3.4589	1.8550
O5	2.6411	3.6459	2.4090	1.3163		2.1836	3.0762	3.4968	4.0102	3.7993	2.8837	4.4928	0.9475
O6	3.5494	2.8414	2.3837	1.1782	2.1836		3.9122	4.3452	2.5992	3.0913	2.7774	3.8699	2.9411
H7	0.9992	2.6103	2.0486	2.9068	3.0762	3.9122		1.6113	3.6323	2.5020	2.8861	2.8504	2.5147
H8	0.9965	2.9241	2.0479	3.2857	3.4968	4.3452	1.6113		3.8515	3.3638	2.2394	2.8206	2.8272
H9	3.4325	1.0794	2.1585	2.7249	4.0102	2.5992	3.6323	3.8515		1.7507	2.4774	1.7616	4.2757
H10	2.7914	1.0849	2.1607	2.8180	3.7993	3.0913	2.5020	3.3638	1.7507		3.0445	1.7580	3.8620
H11	2.0564	2.1377	1.0855	2.0808	2.8837	2.7774	2.8861	2.2394	2.4774	3.0445		2.4695	2.8048
H12	2.7710	1.0835	2.1496	3.4589	4.4928	3.8699	2.8504	2.8206	1.7616	1.7580	2.4695		4.3764
H13	2.0399	3.6966	2.3320	1.8550	0.9475	2.9411	2.5147	2.8272	4.2757	3.8620	2.8048	4.3764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.784	N1	C3	C4	110.352
N1	C3	H11	107.055	C2	C3	C4	111.189
C2	C3	H11	108.827	C3	N1	H7	111.673
C3	N1	H8	111.789	C3	C2	H9	110.839
C3	C2	H10	110.680	C3	C2	H12	109.882
C3	C4	O5	115.277	C3	C4	O6	122.601
C4	C3	H11	103.972	C4	O5	H13	108.963
O5	C4	O6	122.079	H7	N1	H8	107.681
H9	C2	H10	107.971	H9	C2	H12	109.063
H10	C2	H12	108.339

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

using model chemistry: HF/6-311+G(3df,2p)

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	-1.008
2	C	-0.215
3	C	0.189
4	C	1.466
5	O	-0.751
6	O	-0.927
7	H	0.190
8	H	0.180
9	H	0.147
10	H	0.142
11	H	0.137
12	H	0.123
13	H	0.328

	x	y	z	Total
	4.810	2.430	0.316	5.398
CHELPG
AIM
ESP

	x	y	z
x	7.560	0.170	0.031
y	0.170	7.956	-0.012
z	0.031	-0.012	5.968

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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