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	hartrees
Energy at 0K	-323.642019
Energy at 298.15K	-323.651487
Nuclear repulsion energy	250.556976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3490	14.59
2	A	3550	3396	0.32
3	A	3478	3327	309.21
4	A	3175	3037	5.23
5	A	3142	3006	23.96
6	A	3076	2942	11.61
7	A	3062	2930	15.15
8	A	1873	1792	340.14
9	A	1660	1588	41.79
10	A	1500	1435	17.72
11	A	1491	1426	2.26
12	A	1424	1362	422.04
13	A	1408	1347	6.46
14	A	1386	1326	7.69
15	A	1308	1251	16.16
16	A	1244	1190	17.10
17	A	1221	1168	5.54
18	A	1162	1111	10.81
19	A	1095	1048	37.66
20	A	1016	972	0.80
21	A	942	902	25.49
22	A	897	858	83.80
23	A	857	820	127.77
24	A	811	776	6.52
25	A	737	705	8.25
26	A	566	541	4.43
27	A	531	508	1.76
28	A	403	386	5.04
29	A	350	335	11.44
30	A	295	282	13.79
31	A	282	270	15.24
32	A	235	224	1.49
33	A	65	63	1.03

Atom	x (Å)	y (Å)	z (Å)
N1	1.106	1.318	-0.004
C2	1.427	-1.174	-0.231
C3	0.643	-0.019	0.376
C4	-0.856	-0.144	0.056
O5	-1.453	1.022	-0.194
O6	-1.443	-1.198	0.064
H7	1.525	1.314	-0.928
H8	1.795	1.682	0.642
H9	0.972	-2.125	0.049
H10	1.421	-1.111	-1.323
H11	0.696	-0.086	1.468
H12	2.464	-1.158	0.113
H13	-0.730	1.689	-0.157

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5234	1.4655	2.4478	2.5833	3.5824	1.0148	1.0119	3.4462	2.7826	2.0754	2.8264	1.8793
C2	2.5234		1.5216	2.5212	3.6221	2.8848	2.5855	3.0094	1.0904	1.0943	2.1458	1.0924	3.5856
C3	1.4655	1.5216		1.5381	2.4091	2.4160	2.0623	2.0720	2.1559	2.1639	1.0960	2.1633	2.2557
C4	2.4478	2.5212	1.5381		1.3335	1.2066	2.9597	3.2722	2.6954	2.8324	2.0994	3.4719	1.8496
O5	2.5833	3.6221	2.4091	1.3335		2.2354	3.0806	3.4184	3.9801	3.7531	2.9344	4.4932	0.9845
O6	3.5824	2.8848	2.4160	1.2066	2.2354		4.0124	4.3719	2.5860	3.1833	2.7894	3.9070	2.9823
H7	1.0148	2.5855	2.0623	2.9597	3.0806	4.0124		1.6354	3.6170	2.4588	2.8963	2.8412	2.4123
H8	1.0119	3.0094	2.0720	3.2722	3.4184	4.3719	1.6354		3.9401	3.4358	2.2401	2.9654	2.6484
H9	3.4462	1.0904	2.1559	2.6954	3.9801	2.5860	3.6170	3.9401		1.7639	2.4995	1.7793	4.1814
H10	2.7826	1.0943	2.1639	2.8324	3.7531	3.1833	2.4588	3.4358	1.7639		3.0607	1.7750	3.7187
H11	2.0754	2.1458	1.0960	2.0994	2.9344	2.7894	2.8963	2.2401	2.4995	3.0607		2.4723	2.7975
H12	2.8264	1.0924	2.1633	3.4719	4.4932	3.9070	2.8412	2.9654	1.7793	1.7750	2.4723		4.2870
H13	1.8793	3.5856	2.2557	1.8496	0.9845	2.9823	2.4123	2.6484	4.1814	3.7187	2.7975	4.2870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.281	N1	C3	C4	109.142
N1	C3	H11	107.362	C2	C3	C4	110.968
C2	C3	H11	109.035	C3	N1	H7	111.201
C3	N1	H8	112.222	C3	C2	H9	110.154
C3	C2	H10	110.560	C3	C2	H12	110.631
C3	C4	O5	113.868	C3	C4	O6	122.885
C4	C3	H11	104.434	C4	O5	H13	104.862
O5	C4	O6	123.222	H7	N1	H8	107.584
H9	C2	H10	107.684	H9	C2	H12	109.206
H10	C2	H12	108.535

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

using model chemistry: B1B95/6-31+G**

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	-0.708
2	C	-0.541
3	C	-0.061
4	C	0.459
5	O	-0.436
6	O	-0.460
7	H	0.315
8	H	0.313
9	H	0.203
10	H	0.165
11	H	0.194
12	H	0.162
13	H	0.396

	x	y	z	Total
	5.225	2.110	0.371	5.647
CHELPG
AIM
ESP

	x	y	z
x	8.078	0.234	0.080
y	0.234	8.441	-0.081
z	0.080	-0.081	6.039

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31+G**

States and conformations

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