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	hartrees
Energy at 0K	-320.703135
Energy at 298.15K	-320.713113
Nuclear repulsion energy	244.757411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3532	3349	5.21
2	A	3432	3254	1.77
3	A	3174	3009	6.22
4	A	3152	2988	14.84
5	A	3092	2931	6.18
6	A	3077	2917	30.59
7	A	2793	2647	900.84
8	A	1770	1678	275.02
9	A	1740	1650	17.42
10	A	1602	1518	8.31
11	A	1564	1483	5.19
12	A	1554	1473	229.47
13	A	1453	1377	12.38
14	A	1404	1331	4.00
15	A	1362	1291	3.62
16	A	1316	1247	7.37
17	A	1222	1159	109.18
18	A	1186	1125	38.29
19	A	1140	1080	138.58
20	A	1082	1026	11.49
21	A	1026	973	13.78
22	A	977	926	5.48
23	A	927	879	40.03
24	A	861	816	45.31
25	A	791	750	9.38
26	A	697	661	9.40
27	A	571	541	3.11
28	A	493	468	10.84
29	A	424	402	12.18
30	A	356	338	6.66
31	A	328	311	12.59
32	A	214	203	5.10
33	A	90	86	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	1.904	0.569	0.144
C2	1.339	-0.729	-0.393
C3	0.001	-1.024	0.323
C4	-1.085	0.047	0.029
O5	-0.609	1.331	-0.042
O6	-2.283	-0.235	-0.104
H7	2.651	0.935	-0.452
H8	2.257	0.444	1.098
H9	2.033	-1.570	-0.272
H10	1.157	-0.580	-1.461
H11	-0.406	-1.985	0.001
H12	0.170	-1.071	1.407
H13	0.417	1.312	0.078

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5140	2.4883	3.0365	2.6333	4.2711	1.0235	1.0248	2.1828	2.1106	3.4470	2.7000	1.6643
C2	1.5140		1.5459	2.5799	2.8572	3.6669	2.1200	2.1081	1.0973	1.0938	2.1859	2.1731	2.2889
C3	2.4883	1.5459		1.5534	2.4603	2.4540	3.3855	2.8015	2.1868	2.1719	1.0926	1.0984	2.3856
C4	3.0365	2.5799	1.5534		1.3712	1.2383	3.8699	3.5312	3.5255	2.7644	2.1433	2.1739	1.9641
O5	2.6333	2.8572	2.4603	1.3712		2.2934	3.3096	3.2097	3.9311	2.9644	3.3233	2.9120	1.0332
O6	4.2711	3.6669	2.4540	1.2383	2.2934		5.0827	4.7458	4.5210	3.7141	2.5687	3.0008	3.1173
H7	1.0235	2.1200	3.3855	3.8699	3.3096	5.0827		1.6736	2.5867	2.3546	4.2520	3.6926	2.3269
H8	1.0248	2.1081	2.8015	3.5312	3.2097	4.7458	1.6736		2.4469	2.9683	3.7685	2.5974	2.2760
H9	2.1828	1.0973	2.1868	3.5255	3.9311	4.5210	2.5867	2.4469		1.7781	2.4891	2.5568	3.3231
H10	2.1106	1.0938	2.1719	2.7644	2.9644	3.7141	2.3546	2.9683	1.7781		2.5604	3.0727	2.5491
H11	3.4470	2.1859	1.0926	2.1433	3.3233	2.5687	4.2520	3.7685	2.4891	2.5604		1.7738	3.3997
H12	2.7000	2.1731	1.0984	2.1739	2.9120	3.0008	3.6926	2.5974	2.5568	3.0727	1.7738		2.7400
H13	1.6643	2.2889	2.3856	1.9641	1.0332	3.1173	2.3269	2.2760	3.3231	2.5491	3.3997	2.7400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.815	N1	C2	H9	112.444
N1	C2	H10	106.960	C2	N1	H7	111.868
C2	N1	H8	110.796	C2	C3	C4	112.698
C2	C3	H11	110.711	C2	C3	H12	109.365
C3	C2	H9	110.503	C3	C2	H10	109.537
C3	C4	O5	114.403	C3	C4	O6	122.650
C4	C3	H11	106.907	C4	C3	H12	108.917
C4	O5	H13	108.733	O5	C4	O6	122.935
H7	N1	H8	109.577	H9	C2	H10	108.491
H11	C3	H12	108.110

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

using model chemistry: MP2=FULL/3-21G*

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

using model chemistry: MP2=FULL/3-21G*

States and conformations

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