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	hartrees
Energy at 0K	-321.907257
Energy at 298.15K	-321.917026
Nuclear repulsion energy	252.064176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4046	3664	184.92
2	A	3825	3464	10.67
3	A	3736	3383	5.06
4	A	3285	2975	12.76
5	A	3235	2930	40.55
6	A	3181	2880	16.82
7	A	3173	2873	20.58
8	A	2041	1848	349.84
9	A	1798	1628	37.28
10	A	1616	1463	15.20
11	A	1608	1456	1.95
12	A	1545	1399	278.75
13	A	1537	1392	25.97
14	A	1511	1368	144.52
15	A	1445	1308	79.47
16	A	1339	1212	6.46
17	A	1322	1197	8.08
18	A	1249	1131	13.04
19	A	1185	1073	60.52
20	A	1096	993	0.56
21	A	1012	916	40.62
22	A	958	867	99.51
23	A	881	798	4.93
24	A	812	735	9.20
25	A	784	710	123.38
26	A	601	544	11.45
27	A	568	515	1.98
28	A	440	398	6.98
29	A	384	347	12.07
30	A	303	274	22.31
31	A	298	269	9.29
32	A	246	222	0.91
33	A	70	63	1.55

Atom	x (Å)	y (Å)	z (Å)
N1	1.045	1.373	-0.076
C2	1.498	-1.104	-0.154
C3	0.638	0.043	0.366
C4	-0.844	-0.184	0.047
O5	-1.557	0.916	-0.098
O6	-1.324	-1.259	-0.024
H7	1.311	1.365	-1.040
H8	1.827	1.704	0.447
H9	1.134	-2.053	0.217
H10	1.475	-1.139	-1.240
H11	0.679	0.047	1.453
H12	2.528	-0.971	0.162
H13	-0.973	1.661	-0.050

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5194	1.4586	2.4512	2.6417	3.5411	1.0008	0.9981	3.4390	2.8019	2.0561	2.7837	2.0385
C2	2.5194		1.5258	2.5248	3.6630	2.8292	2.6305	2.8911	1.0815	1.0867	2.1405	1.0857	3.7104
C3	1.4586	1.5258		1.5333	2.4071	2.3870	2.0443	2.0443	2.1592	2.1633	1.0879	2.1547	2.3208
C4	2.4512	2.5248	1.5333		1.3186	1.1791	2.8691	3.2962	2.7265	2.8196	2.0861	3.4649	1.8527
O5	2.6417	3.6630	2.4071	1.3186		2.1885	3.0528	3.5175	4.0189	3.8371	2.8563	4.5072	0.9485
O6	3.5411	2.8292	2.3870	1.1791	2.1885		3.8557	4.3513	2.5939	3.0544	2.8108	3.8672	2.9417
H7	1.0008	2.6305	2.0443	2.8691	3.0528	3.8557		1.6108	3.6462	2.5178	2.8904	2.8954	2.5075
H8	0.9981	2.8911	2.0443	3.2962	3.5175	4.3513	1.6108		3.8273	3.3252	2.2527	2.7800	2.8445
H9	3.4390	1.0815	2.1592	2.7265	4.0189	2.5939	3.6462	3.8273		1.7532	2.4793	1.7655	4.2784
H10	2.8019	1.0867	2.1633	2.8196	3.8371	3.0544	2.5178	3.3252	1.7532		3.0490	1.7613	3.9057
H11	2.0561	2.1405	1.0879	2.0861	2.8563	2.8108	2.8904	2.2527	2.4793	3.0490		2.4746	2.7555
H12	2.7837	1.0857	2.1547	3.4649	4.5072	3.8672	2.8954	2.7800	1.7655	1.7613	2.4746		4.3853
H13	2.0385	3.7104	2.3208	1.8527	0.9485	2.9417	2.5075	2.8445	4.2784	3.9057	2.7555	4.3853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.153	N1	C3	C4	109.994
N1	C3	H11	106.784	C2	C3	C4	111.242
C2	C3	H11	108.807	C3	N1	H7	111.075
C3	N1	H8	111.253	C3	C2	H9	110.662
C3	C2	H10	110.676	C3	C2	H12	110.057
C3	C4	O5	114.926	C3	C4	O6	122.755
C4	C3	H11	104.176	C4	O5	H13	108.516
O5	C4	O6	122.281	H7	N1	H8	107.385
H9	C2	H10	107.922	H9	C2	H12	109.110
H10	C2	H12	108.348

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

using model chemistry: HF/6-31G(2df,p)

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	-0.677
2	C	-0.417
3	C	-0.087
4	C	0.604
5	O	-0.510
6	O	-0.448
7	H	0.279
8	H	0.283
9	H	0.177
10	H	0.140
11	H	0.158
12	H	0.132
13	H	0.366

	x	y	z	Total
	4.539	2.478	0.302	5.180
CHELPG
AIM
ESP

	x	y	z
x	6.559	0.256	0.073
y	0.256	6.970	-0.013
z	0.073	-0.013	5.257

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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