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	hartrees
Energy at 0K	-323.621205
Energy at 298.15K	-323.631074
Nuclear repulsion energy	247.491103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3448	6.74
2	A	3512	3360	1.56
3	A	3168	3031	740.56
4	A	3150	3013	6.31
5	A	3108	2974	21.28
6	A	3050	2918	8.04
7	A	3032	2901	80.24
8	A	1882	1800	377.55
9	A	1690	1617	34.99
10	A	1538	1472	83.84
11	A	1526	1460	205.38
12	A	1486	1422	8.20
13	A	1432	1370	11.20
14	A	1380	1321	10.63
15	A	1329	1271	3.49
16	A	1311	1255	26.47
17	A	1266	1211	64.71
18	A	1158	1108	5.76
19	A	1096	1048	5.50
20	A	1038	993	10.45
21	A	1018	974	110.27
22	A	967	925	8.68
23	A	927	887	27.97
24	A	879	841	41.41
25	A	820	784	20.77
26	A	697	667	10.75
27	A	578	553	2.82
28	A	493	471	10.10
29	A	413	395	14.01
30	A	337	323	7.71
31	A	297	284	9.20
32	A	204	195	3.95
33	A	90	87	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	1.898	0.578	0.143
C2	1.366	-0.697	-0.361
C3	0.013	-0.997	0.289
C4	-1.083	0.040	0.022
O5	-0.674	1.312	-0.051
O6	-2.246	-0.270	-0.087
H7	2.675	0.905	-0.424
H8	2.242	0.474	1.095
H9	2.051	-1.542	-0.199
H10	1.237	-0.592	-1.445
H11	-0.369	-1.963	-0.050
H12	0.139	-1.075	1.379
H13	0.321	1.333	0.053

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4714	2.4603	3.0311	2.6810	4.2353	1.0164	1.0178	2.1537	2.0803	3.4107	2.7119	1.7495
C2	1.4714		1.5302	2.5857	2.8796	3.6467	2.0702	2.0640	1.1000	1.0960	2.1696	2.1626	2.3199
C3	2.4603	1.5302		1.5322	2.4324	2.4023	3.3482	2.7888	2.1654	2.1601	1.0930	1.1003	2.3613
C4	3.0311	2.5857	1.5322		1.3379	1.2082	3.8820	3.5202	3.5177	2.8162	2.1279	2.1397	1.9088
O5	2.6810	2.8796	2.4324	1.3379		2.2302	3.3941	3.2428	3.9487	3.0358	3.2891	2.8989	1.0009
O6	4.2353	3.6467	2.4023	1.2082	2.2302		5.0703	4.6993	4.4824	3.7516	2.5279	2.9124	3.0294
H7	1.0164	2.0702	3.3482	3.8820	3.3941	5.0703		1.6378	2.5355	2.3133	4.1989	3.6884	2.4393
H8	1.0178	2.0640	2.7888	3.5202	3.2428	4.6993	1.6378		2.4034	2.9319	3.7500	2.6267	2.3475
H9	2.1537	1.1000	2.1654	3.5177	3.9487	4.4824	2.5355	2.4034		1.7655	2.4607	2.5232	3.3644
H10	2.0803	1.0960	2.1601	2.8162	3.0358	3.7516	2.3133	2.9319	1.7655		2.5304	3.0680	2.6045
H11	3.4107	2.1696	1.0930	2.1279	3.2891	2.5279	4.1989	3.7500	2.4607	2.5304		1.7575	3.3687
H12	2.7119	2.1626	1.1003	2.1397	2.8989	2.9124	3.6884	2.6267	2.5232	3.0680	1.7575		2.7547
H13	1.7495	2.3199	2.3613	1.9088	1.0009	3.0294	2.4393	2.3475	3.3644	2.6045	3.3687	2.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.087	N1	C2	H9	112.969
N1	C2	H10	107.339	C2	N1	H7	111.332
C2	N1	H8	110.712	C2	C3	C4	115.207
C2	C3	H11	110.495	C2	C3	H12	109.514
C3	C2	H9	109.747	C3	C2	H10	109.566
C3	C4	O5	115.718	C3	C4	O6	122.033
C4	C3	H11	107.113	C4	C3	H12	107.612
C4	O5	H13	108.543	O5	C4	O6	122.230
H7	N1	H8	107.256	H9	C2	H10	107.020
H11	C3	H12	106.505

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)

using model chemistry: B3PW91/6-31G*

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	-0.800
2	C	-0.219
3	C	-0.443
4	C	0.604
5	O	-0.603
6	O	-0.468
7	H	0.348
8	H	0.342
9	H	0.175
10	H	0.198
11	H	0.211
12	H	0.194
13	H	0.461

	x	y	z	Total
	6.620	-1.230	0.600	6.760
CHELPG
AIM
ESP

	x	y	z
x	7.887	0.448	0.118
y	0.448	6.354	-0.017
z	0.118	-0.017	5.144

<r²>	171.093
(<r²>)^1/2	13.080

All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)