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	hartrees
Energy at 0K	-323.449628
Energy at 298.15K	-323.459052
Nuclear repulsion energy	248.819975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3469	2.91
2	A	3417	3381	0.22
3	A	3166	3133	251.49
4	A	3073	3041	7.19
5	A	3041	3010	31.79
6	A	2976	2945	26.43
7	A	2970	2939	5.30
8	A	1803	1784	276.01
9	A	1659	1641	40.40
10	A	1467	1452	15.35
11	A	1457	1441	6.65
12	A	1428	1413	378.37
13	A	1366	1352	18.17
14	A	1354	1340	4.41
15	A	1274	1261	4.67
16	A	1201	1188	5.48
17	A	1179	1166	21.47
18	A	1119	1107	8.38
19	A	1069	1058	49.06
20	A	994	984	3.45
21	A	939	929	84.49
22	A	909	899	46.67
23	A	852	843	88.80
24	A	779	771	6.34
25	A	715	708	6.03
26	A	553	548	3.68
27	A	514	509	0.58
28	A	399	395	5.72
29	A	366	362	17.68
30	A	316	313	13.22
31	A	267	264	11.06
32	A	222	220	0.35
33	A	78	78	1.21

Atom	x (Å)	y (Å)	z (Å)
N1	1.074	1.350	-0.027
C2	1.466	-1.163	-0.205
C3	0.649	-0.010	0.376
C4	-0.863	-0.164	0.054
O5	-1.473	1.017	-0.162
O6	-1.434	-1.233	0.032
H7	1.437	1.337	-0.985
H8	1.819	1.706	0.573
H9	1.027	-2.125	0.092
H10	1.463	-1.128	-1.307
H11	0.706	-0.046	1.479
H12	2.510	-1.125	0.141
H13	-0.727	1.685	-0.106

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5492	1.4808	2.4600	2.5720	3.6007	1.0238	1.0207	3.4770	2.8154	2.0864	2.8658	1.8339
C2	2.5492		1.5278	2.5475	3.6595	2.9106	2.6193	2.9936	1.0983	1.1027	2.1588	1.1007	3.5957
C3	1.4808	1.5278		1.5535	2.4179	2.4397	2.0709	2.0866	2.1671	2.1782	1.1051	2.1821	2.2358
C4	2.4600	2.5475	1.5535		1.3471	1.2119	2.9368	3.3107	2.7241	2.8623	2.1228	3.5085	1.8609
O5	2.5720	3.6595	2.4179	1.3471		2.2591	3.0407	3.4422	4.0237	3.8121	2.9276	4.5325	1.0021
O6	3.6007	2.9106	2.4397	1.2119	2.2591		3.9854	4.4174	2.6189	3.1933	2.8429	3.9472	3.0053
H7	1.0238	2.6193	2.0709	2.9368	3.0407	3.9854		1.6454	3.6491	2.4863	2.9187	2.9122	2.3612
H8	1.0207	2.9936	2.0866	3.3107	3.4422	4.4174	1.6454		3.9415	3.4193	2.2652	2.9458	2.6351
H9	3.4770	1.0983	2.1671	2.7241	4.0237	2.6189	3.6491	3.9415		1.7727	2.5194	1.7893	4.1990
H10	2.8154	1.1027	2.1782	2.8623	3.8121	3.1933	2.4863	3.4193	1.7727		3.0830	1.7872	3.7614
H11	2.0864	2.1588	1.1051	2.1228	2.9276	2.8429	2.9187	2.2652	2.5194	3.0830		2.4915	2.7502
H12	2.8658	1.1007	2.1821	3.5085	4.5325	3.9472	2.9122	2.9458	1.7893	1.7872	2.4915		4.2935
H13	1.8339	3.5957	2.2358	1.8609	1.0021	3.0053	2.3612	2.6351	4.1990	3.7614	2.7502	4.2935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.830	N1	C3	C4	108.314
N1	C3	H11	106.677	C2	C3	C4	111.532
C2	C3	H11	109.100	C3	N1	H7	110.210
C3	N1	H8	111.730	C3	C2	H9	110.147
C3	C2	H10	110.762	C3	C2	H12	111.194
C3	C4	O5	112.746	C3	C4	O6	123.351
C4	C3	H11	104.702	C4	O5	H13	103.802
O5	C4	O6	123.882	H7	N1	H8	107.180
H9	C2	H10	107.301	H9	C2	H12	108.917
H10	C2	H12	108.412

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

using model chemistry: PBEPBE/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	-0.782
2	C	-0.632
3	C	-0.260
4	C	0.431
5	O	-0.453
6	O	-0.305
7	H	0.337
8	H	0.344
9	H	0.249
10	H	0.216
11	H	0.252
12	H	0.212
13	H	0.392

	x	y	z	Total
	4.959	2.126	0.319	5.405
CHELPG
AIM
ESP

	x	y	z
x	7.607	0.154	0.092
y	0.154	8.042	-0.061
z	0.092	-0.061	5.632

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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