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	hartrees
Energy at 0K	-323.702806
Energy at 298.15K	-323.712357
Nuclear repulsion energy	250.524474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3480	4.98
2	A	3526	3395	0.17
3	A	3423	3296	233.17
4	A	3149	3031	8.91
5	A	3113	2997	32.27
6	A	3051	2937	19.43
7	A	3043	2929	12.38
8	A	1874	1805	303.72
9	A	1709	1645	45.47
10	A	1511	1455	16.59
11	A	1501	1445	5.39
12	A	1459	1404	441.15
13	A	1415	1362	14.72
14	A	1401	1349	2.28
15	A	1322	1272	8.73
16	A	1245	1198	9.13
17	A	1225	1180	14.12
18	A	1161	1118	10.45
19	A	1105	1063	50.41
20	A	1024	986	1.38
21	A	947	912	64.91
22	A	916	882	68.21
23	A	879	847	111.72
24	A	811	781	8.87
25	A	744	716	8.65
26	A	568	547	5.12
27	A	535	515	0.93
28	A	409	394	5.21
29	A	373	359	16.45
30	A	316	305	13.46
31	A	275	265	12.21
32	A	228	219	0.34
33	A	76	73	1.19

Atom	x (Å)	y (Å)	z (Å)
N1	1.066	1.346	-0.032
C2	1.465	-1.149	-0.199
C3	0.643	-0.002	0.372
C4	-0.857	-0.166	0.053
O5	-1.480	0.995	-0.155
O6	-1.410	-1.231	0.027
H7	1.422	1.341	-0.982
H8	1.800	1.706	0.564
H9	1.047	-2.107	0.112
H10	1.455	-1.128	-1.294
H11	0.696	-0.035	1.467
H12	2.503	-1.090	0.137
H13	-0.773	1.678	-0.107

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5324	1.4694	2.4482	2.5730	3.5750	1.0148	1.0118	3.4562	2.8045	2.0722	2.8340	1.8699
C2	2.5324		1.5221	2.5332	3.6422	2.8850	2.6104	2.9742	1.0905	1.0950	2.1465	1.0934	3.6059
C3	1.4694	1.5221		1.5423	2.4035	2.4182	2.0599	2.0716	2.1591	2.1684	1.0973	2.1679	2.2479
C4	2.4482	2.5332	1.5423		1.3340	1.2002	2.9220	3.2905	2.7186	2.8428	2.1047	3.4857	1.8528
O5	2.5730	3.6422	2.4035	1.3340		2.2344	3.0377	3.4323	4.0091	3.7968	2.9027	4.5052	0.9841
O6	3.5750	2.8850	2.4182	1.2002	2.2344		3.9572	4.3844	2.6097	3.1570	2.8180	3.9177	2.9807
H7	1.0148	2.6104	2.0599	2.9220	3.0377	3.9572		1.6334	3.6368	2.4886	2.9020	2.8867	2.3871
H8	1.0118	2.9742	2.0716	3.2905	3.4323	4.3844	1.6334		3.9127	3.4063	2.2508	2.9148	2.6590
H9	3.4562	1.0905	2.1591	2.7186	4.0091	2.6097	3.6368	3.9127		1.7614	2.4999	1.7763	4.2045
H10	2.8045	1.0950	2.1684	2.8428	3.7968	3.1570	2.4886	3.4063	1.7614		3.0649	1.7746	3.7738
H11	2.0722	2.1465	1.0973	2.1047	2.9027	2.8180	2.9020	2.2508	2.4999	3.0649		2.4794	2.7511
H12	2.8340	1.0934	2.1679	3.4857	4.5052	3.9177	2.8867	2.9148	1.7763	1.7746	2.4794		4.2956
H13	1.8699	3.6059	2.2479	1.8528	0.9841	2.9807	2.3871	2.6590	4.2045	3.7738	2.7511	4.2956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.661	N1	C3	C4	108.734
N1	C3	H11	106.776	C2	C3	C4	111.507
C2	C3	H11	108.985	C3	N1	H7	110.703
C3	N1	H8	111.894	C3	C2	H9	110.371
C3	C2	H10	110.841	C3	C2	H12	110.903
C3	C4	O5	113.158	C3	C4	O6	123.217
C4	C3	H11	104.486	C4	O5	H13	105.119
O5	C4	O6	123.601	H7	N1	H8	107.407
H9	C2	H10	107.401	H9	C2	H12	108.854
H10	C2	H12	108.369

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

using model chemistry: B3PW91/6-311G*

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	-0.824
2	C	-0.646
3	C	-0.257
4	C	0.496
5	O	-0.500
6	O	-0.346
7	H	0.346
8	H	0.354
9	H	0.259
10	H	0.222
11	H	0.258
12	H	0.219
13	H	0.420

	x	y	z	Total
	5.024	2.220	0.333	5.502
CHELPG
AIM
ESP

	x	y	z
x	7.139	0.178	0.080
y	0.178	7.629	-0.048
z	0.080	-0.048	5.427

<r²>	162.292
(<r²>)^1/2	12.739

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

using model chemistry: B3PW91/6-311G*

States and conformations

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