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	hartrees
Energy at 0K	-323.407459
Energy at 298.15K	-323.417327
HF Energy	-323.106198
Nuclear repulsion energy	246.887772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3419	5.30
2	A	3511	3333	1.00
3	A	3261	3096	663.21
4	A	3167	3006	7.43
5	A	3133	2974	21.77
6	A	3073	2917	8.71
7	A	3061	2905	62.92
8	A	1859	1765	329.95
9	A	1707	1620	32.75
10	A	1560	1481	5.01
11	A	1521	1444	288.67
12	A	1514	1437	5.35
13	A	1449	1375	11.06
14	A	1398	1327	6.12
15	A	1345	1277	2.58
16	A	1319	1252	14.86
17	A	1269	1205	76.53
18	A	1170	1111	6.57
19	A	1097	1042	5.33
20	A	1051	997	13.02
21	A	1005	953	82.17
22	A	964	915	41.34
23	A	931	884	25.76
24	A	885	840	50.54
25	A	823	781	13.22
26	A	699	663	10.47
27	A	578	548	3.50
28	A	495	470	10.18
29	A	410	389	14.32
30	A	335	318	8.04
31	A	292	277	7.69
32	A	205	195	4.05
33	A	89	84	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	1.860	0.576	0.128
C2	1.340	-0.710	-0.367
C3	0.002	-1.010	0.312
C4	-1.073	0.042	0.028
O5	-0.609	1.301	-0.033
O6	-2.242	-0.232	-0.113
H7	2.624	0.912	-0.451
H8	2.218	0.476	1.074
H9	2.026	-1.556	-0.223
H10	1.184	-0.602	-1.445
H11	-0.390	-1.982	0.009
H12	0.152	-1.045	1.399
H13	0.370	1.285	0.076

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4727	2.4496	2.9825	2.5785	4.1876	1.0159	1.0169	2.1661	2.0771	3.4086	2.6756	1.6509
C2	1.4727		1.5300	2.5575	2.8204	3.6224	2.0705	2.0634	1.0985	1.0939	2.1798	2.1544	2.2622
C3	2.4496	1.5300		1.5296	2.4149	2.4125	3.3392	2.7756	2.1637	2.1564	1.0910	1.0982	2.3365
C4	2.9825	2.5575	1.5296		1.3434	1.2092	3.8277	3.4805	3.4952	2.7710	2.1358	2.1351	1.9056
O5	2.5785	2.8204	2.4149	1.3434		2.2410	3.2831	3.1465	3.8911	2.9718	3.2907	2.8517	0.9856
O6	4.1876	3.6224	2.4125	1.2092	2.2410		5.0098	4.6697	4.4701	3.6947	2.5512	2.9461	3.0268
H7	1.0159	2.0705	3.3392	3.8277	3.2831	5.0098		1.6376	2.5491	2.3127	4.2036	3.6554	2.3441
H8	1.0169	2.0634	2.7756	3.4805	3.1465	4.6697	1.6376		2.4182	2.9284	3.7393	2.5864	2.2510
H9	2.1661	1.0985	2.1637	3.4952	3.8911	4.4701	2.5491	2.4182		1.7638	2.4645	2.5303	3.3017
H10	2.0771	1.0939	2.1564	2.7710	2.9718	3.6947	2.3127	2.9284	1.7638		2.5491	3.0574	2.5563
H11	3.4086	2.1798	1.0910	2.1358	3.2907	2.5512	4.2036	3.7393	2.4645	2.5491		1.7617	3.3554
H12	2.6756	2.1544	1.0982	2.1351	2.8517	2.9461	3.6554	2.5864	2.5303	3.0574	1.7617		2.6886
H13	1.6509	2.2622	2.3365	1.9056	0.9856	3.0268	2.3441	2.2510	3.3017	2.5563	3.3554	2.6886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.319	N1	C2	H9	114.009
N1	C2	H10	107.132	C2	N1	H7	111.285
C2	N1	H8	110.616	C2	C3	C4	113.417
C2	C3	H11	111.438	C2	C3	H12	109.015
C3	C2	H9	109.718	C3	C2	H10	109.415
C3	C4	O5	114.234	C3	C4	O6	123.061
C4	C3	H11	108.001	C4	C3	H12	107.547
C4	O5	H13	108.840	O5	C4	O6	122.699
H7	N1	H8	107.339	H9	C2	H10	107.125
H11	C3	H12	107.169

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

using model chemistry: B2PLYP/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	-0.823
2	C	-0.168
3	C	-0.404
4	C	0.672
5	O	-0.662
6	O	-0.507
7	H	0.346
8	H	0.338
9	H	0.163
10	H	0.183
11	H	0.200
12	H	0.181
13	H	0.483

	x	y	z
x	7.829	0.496	0.147
y	0.496	6.310	-0.013
z	0.147	-0.013	5.108

<r²>	172.254
(<r²>)^1/2	13.125

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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