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	hartrees
Energy at 0K	-323.441239
Energy at 298.15K	-323.450722
HF Energy	-323.441239
Nuclear repulsion energy	250.505913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3494	16.40
2	A	3559	3399	0.47
3	A	3467	3311	328.24
4	A	3179	3035	4.59
5	A	3144	3002	23.13
6	A	3078	2939	11.23
7	A	3064	2925	14.86
8	A	1878	1793	349.33
9	A	1666	1591	43.22
10	A	1502	1434	18.91
11	A	1492	1425	3.60
12	A	1442	1376	418.71
13	A	1411	1347	12.74
14	A	1391	1328	5.74
15	A	1314	1254	11.36
16	A	1254	1197	19.53
17	A	1230	1174	6.75
18	A	1167	1114	11.03
19	A	1098	1048	38.19
20	A	1021	975	1.06
21	A	945	902	30.60
22	A	917	875	77.38
23	A	865	826	128.89
24	A	816	779	6.20
25	A	743	710	7.93
26	A	576	550	3.71
27	A	535	511	1.78
28	A	410	391	4.58
29	A	357	341	12.21
30	A	289	276	15.06
31	A	273	260	14.46
32	A	237	226	0.36
33	A	60	58	1.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.050	1.354	-0.039
C2	1.476	-1.138	-0.190
C3	0.643	0.009	0.372
C4	-0.849	-0.173	0.058
O5	-1.490	0.980	-0.136
O6	-1.393	-1.246	0.009
H7	1.324	1.371	-1.017
H8	1.832	1.696	0.505
H9	1.093	-2.100	0.159
H10	1.438	-1.141	-1.285
H11	0.696	-0.014	1.469
H12	2.519	-1.034	0.122
H13	-0.811	1.681	-0.103

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5326	1.4641	2.4383	2.5685	3.5678	1.0159	1.0132	3.4594	2.8150	2.0665	2.8090	1.8897
C2	2.5326		1.5242	2.5288	3.6447	2.8776	2.6460	2.9402	1.0920	1.0954	2.1498	1.0943	3.6303
C3	1.4641	1.5242		1.5356	2.3983	2.4193	2.0611	2.0687	2.1662	2.1671	1.0984	2.1610	2.2658
C4	2.4383	2.5288	1.5356		1.3338	1.2040	2.8743	3.2990	2.7368	2.8228	2.0981	3.4770	1.8611
O5	2.5685	3.6447	2.3983	1.3338		2.2332	2.9748	3.4582	4.0301	3.7937	2.8879	4.4943	0.9760
O6	3.5678	2.8776	2.4193	1.2040	2.2332		3.9097	4.3939	2.6325	3.1148	2.8305	3.9198	2.9861
H7	1.0159	2.6460	2.0611	2.8743	2.9748	3.9097		1.6378	3.6714	2.5281	2.9141	2.9173	2.3433
H8	1.0132	2.9402	2.0687	3.2990	3.4582	4.3939	1.6378		3.8829	3.3776	2.2681	2.8419	2.7119
H9	3.4594	1.0920	2.1662	2.7368	4.0301	2.6325	3.6714	3.8829		1.7668	2.4947	1.7808	4.2403
H10	2.8150	1.0954	2.1671	2.8228	3.7937	3.1148	2.5281	3.3776	1.7668		3.0660	1.7774	3.7966
H11	2.0665	2.1498	1.0984	2.0981	2.8879	2.8305	2.9141	2.2681	2.4947	3.0660		2.4857	2.7587
H12	2.8090	1.0943	2.1610	3.4770	4.4943	3.9198	2.9173	2.8419	1.7808	1.7774	2.4857		4.3024
H13	1.8897	3.6303	2.2658	1.8611	0.9760	2.9861	2.3433	2.7119	4.2403	3.7966	2.7587	4.3024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.872	N1	C3	C4	108.728
N1	C3	H11	106.627	C2	C3	C4	111.474
C2	C3	H11	109.035	C3	N1	H7	111.131
C3	N1	H8	111.958	C3	C2	H9	110.704
C3	C2	H10	110.572	C3	C2	H12	110.150
C3	C4	O5	113.213	C3	C4	O6	123.583
C4	C3	H11	104.377	C4	O5	H13	106.326
O5	C4	O6	123.195	H7	N1	H8	107.638
H9	C2	H10	107.742	H9	C2	H12	109.079
H10	C2	H12	108.526

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

using model chemistry: HSEh1PBE/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	-0.714
2	C	-0.568
3	C	-0.058
4	C	0.449
5	O	-0.438
6	O	-0.458
7	H	0.320
8	H	0.318
9	H	0.211
10	H	0.173
11	H	0.200
12	H	0.170
13	H	0.397

	x	y	z	Total
	5.324	2.085	0.382	5.731
CHELPG
AIM
ESP

	x	y	z
x	8.083	0.249	0.082
y	0.249	8.403	-0.101
z	0.082	-0.101	6.049

<r²>	161.787
(<r²>)^1/2	12.720

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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