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	hartrees
Energy at 0K	-323.878760
Energy at 298.15K	-323.888211
HF Energy	-323.878760
Nuclear repulsion energy	249.956295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3468	8.11
2	A	3504	3387	2.25
3	A	3468	3353	256.11
4	A	3128	3023	6.85
5	A	3092	2989	27.52
6	A	3037	2936	19.31
7	A	3029	2928	7.55
8	A	1842	1781	299.50
9	A	1658	1603	30.41
10	A	1502	1452	9.98
11	A	1492	1442	3.38
12	A	1419	1372	388.24
13	A	1411	1364	13.32
14	A	1392	1345	6.73
15	A	1316	1272	8.76
16	A	1233	1192	9.01
17	A	1213	1172	18.63
18	A	1144	1106	10.79
19	A	1079	1043	44.47
20	A	1020	986	0.66
21	A	938	907	40.73
22	A	878	849	65.38
23	A	848	820	99.82
24	A	803	776	7.49
25	A	738	714	8.08
26	A	567	548	3.88
27	A	529	512	1.12
28	A	408	394	4.20
29	A	356	344	11.62
30	A	279	270	10.70
31	A	274	265	17.85
32	A	228	221	0.29
33	A	63	61	0.99

Atom	x (Å)	y (Å)	z (Å)
N1	1.075	1.354	-0.032
C2	1.473	-1.148	-0.195
C3	0.644	0.006	0.369
C4	-0.856	-0.170	0.060
O5	-1.499	0.985	-0.141
O6	-1.403	-1.236	0.015
H7	1.348	1.373	-1.008
H8	1.866	1.673	0.510
H9	1.085	-2.105	0.146
H10	1.440	-1.145	-1.286
H11	0.699	-0.023	1.462
H12	2.513	-1.054	0.119
H13	-0.822	1.684	-0.118

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5381	1.4710	2.4612	2.6025	3.5848	1.0134	1.0110	3.4633	2.8194	2.0662	2.8086	1.9274
C2	2.5381		1.5280	2.5384	3.6579	2.8847	2.6520	2.9339	1.0875	1.0915	2.1460	1.0905	3.6457
C3	1.4710	1.5280		1.5418	2.4109	2.4208	2.0646	2.0719	2.1677	2.1673	1.0939	2.1627	2.2814
C4	2.4612	2.5384	1.5418		1.3366	1.1996	2.8945	3.3179	2.7423	2.8341	2.0987	3.4834	1.8628
O5	2.6025	3.6579	2.4109	1.3366		2.2285	3.0013	3.4961	4.0381	3.8057	2.9011	4.5076	0.9738
O6	3.5848	2.8847	2.4208	1.1996	2.2285		3.9274	4.4043	2.6388	3.1276	2.8255	3.9216	2.9808
H7	1.0134	2.6520	2.0646	2.8945	3.0013	3.9274		1.6317	3.6742	2.5355	2.9104	2.9189	2.3659
H8	1.0110	2.9339	2.0719	3.3179	3.4961	4.4043	1.6317		3.8749	3.3687	2.2684	2.8298	2.7606
H9	3.4633	1.0875	2.1677	2.7423	4.0381	2.6388	3.6742	3.8749		1.7599	2.4923	1.7729	4.2503
H10	2.8194	1.0915	2.1673	2.8341	3.8057	3.1276	2.5355	3.3687	1.7599		3.0584	1.7700	3.8060
H11	2.0662	2.1460	1.0939	2.0987	2.9011	2.8255	2.9104	2.2684	2.4923	3.0584		2.4807	2.7794
H12	2.8086	1.0905	2.1627	3.4834	4.5076	3.9216	2.9189	2.8298	1.7729	1.7700	2.4807		4.3216
H13	1.9274	3.6457	2.2814	1.8628	0.9738	2.9808	2.3659	2.7606	4.2503	3.8060	2.7794	4.3216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.612	N1	C3	C4	109.529
N1	C3	H11	106.400	C2	C3	C4	111.557
C2	C3	H11	108.737	C3	N1	H7	111.069
C3	N1	H8	111.846	C3	C2	H9	110.828
C3	C2	H10	110.547	C3	C2	H12	110.248
C3	C4	O5	113.582	C3	C4	O6	123.542
C4	C3	H11	104.259	C4	O5	H13	106.405
O5	C4	O6	122.872	H7	N1	H8	107.417
H9	C2	H10	107.738	H9	C2	H12	108.982
H10	C2	H12	108.421

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

using model chemistry: B3LYPultrafine/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	-0.337
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	0.313	5.307
CHELPG
AIM
ESP

	x	y	z
x	7.978	0.164	0.068
y	0.164	8.261	-0.079
z	0.068	-0.079	6.006

<r²>	162.545
(<r²>)^1/2	12.749

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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