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	hartrees
Energy at 0K	-323.801658
Energy at 298.15K	-323.811472
Nuclear repulsion energy	246.501816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3469	8.03
2	A	3490	3386	1.09
3	A	3244	3148	738.49
4	A	3123	3030	7.45
5	A	3086	2994	19.82
6	A	3031	2941	7.38
7	A	3019	2929	58.00
8	A	1812	1759	430.08
9	A	1636	1587	28.00
10	A	1496	1452	19.24
11	A	1481	1437	211.02
12	A	1442	1399	8.18
13	A	1400	1359	11.25
14	A	1353	1313	9.70
15	A	1300	1261	3.51
16	A	1281	1243	18.28
17	A	1232	1196	78.70
18	A	1139	1105	8.51
19	A	1071	1039	7.92
20	A	1013	983	8.43
21	A	982	953	82.26
22	A	949	921	10.57
23	A	907	880	24.00
24	A	857	832	49.61
25	A	809	785	16.73
26	A	690	669	9.27
27	A	570	553	2.58
28	A	488	474	9.16
29	A	404	392	11.10
30	A	329	320	6.88
31	A	277	269	8.99
32	A	198	192	5.52
33	A	87	85	0.68

Atom	x (Å)	y (Å)	z (Å)
N1	1.917	0.581	0.135
C2	1.369	-0.701	-0.360
C3	0.013	-0.996	0.295
C4	-1.087	0.034	0.025
O5	-0.688	1.319	-0.045
O6	-2.250	-0.275	-0.095
H7	2.689	0.902	-0.442
H8	2.273	0.484	1.084
H9	2.049	-1.551	-0.185
H10	1.240	-0.605	-1.447
H11	-0.367	-1.967	-0.041
H12	0.136	-1.063	1.389
H13	0.300	1.353	0.055

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4790	2.4767	3.0547	2.7134	4.2602	1.0164	1.0182	2.1593	2.0892	3.4262	2.7283	1.7935
C2	1.4790		1.5349	2.5929	2.9007	3.6545	2.0780	2.0750	1.1019	1.0986	2.1729	2.1706	2.3527
C3	2.4767	1.5349		1.5309	2.4425	2.4073	3.3624	2.8140	2.1643	2.1665	1.0961	1.1028	2.3784
C4	3.0547	2.5929	1.5309		1.3470	1.2100	3.9024	3.5513	3.5201	2.8270	2.1281	2.1352	1.9139
O5	2.7134	2.9007	2.4425	1.3470		2.2326	3.4259	3.2775	3.9683	3.0634	3.3019	2.9000	0.9938
O6	4.2602	3.6545	2.4073	1.2100	2.2326		5.0896	4.7358	4.4857	3.7580	2.5324	2.9186	3.0295
H7	1.0164	2.0780	3.3624	3.9024	3.4259	5.0896		1.6362	2.5478	2.3191	4.2113	3.7056	2.4815
H8	1.0182	2.0750	2.8140	3.5513	3.2775	4.7358	1.6362		2.4083	2.9421	3.7740	2.6555	2.3891
H9	2.1593	1.1019	2.1643	3.5201	3.9683	4.4857	2.5478	2.4083		1.7720	2.4563	2.5252	3.3983
H10	2.0892	1.0986	2.1665	2.8270	3.0634	3.7580	2.3191	2.9421	1.7720		2.5335	3.0776	2.6405
H11	3.4262	2.1729	1.0961	2.1281	3.3019	2.5324	4.2113	3.7740	2.4563	2.5335		1.7650	3.3880
H12	2.7283	2.1706	1.1028	2.1352	2.9000	2.9186	3.7056	2.6555	2.5252	3.0776	1.7650		2.7647
H13	1.7935	2.3527	2.3784	1.9139	0.9938	3.0295	2.4815	2.3891	3.3983	2.6405	3.3880	2.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.509	N1	C2	H9	112.762
N1	C2	H10	107.375	C2	N1	H7	111.412
C2	N1	H8	111.042	C2	C3	C4	115.500
C2	C3	H11	110.245	C2	C3	H12	109.668
C3	C2	H9	109.231	C3	C2	H10	109.590
C3	C4	O5	115.995	C3	C4	O6	122.436
C4	C3	H11	107.042	C4	C3	H12	107.210
C4	O5	H13	108.765	O5	C4	O6	121.556
H7	N1	H8	107.057	H9	C2	H10	107.274
H11	C3	H12	106.777

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.328
2	C	1.151
3	C	0.777
4	C	0.599
5	O	-0.445
6	O	-0.518
7	H	-0.049
8	H	0.001
9	H	-0.343
10	H	-0.483
11	H	-0.317
12	H	-0.286
13	H	0.242

	x	y	z	Total
	6.520	-1.290	0.565	6.670
CHELPG
AIM
ESP

	x	y	z
x	9.933	0.335	0.122
y	0.335	8.273	-0.015
z	0.122	-0.015	6.639

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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