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	hartrees
Energy at 0K	-323.628214
Energy at 298.15K	-323.638067
HF Energy	-323.239575
Nuclear repulsion energy	247.597946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3457	8.18
2	A	3518	3375	1.16
3	A	3305	3171	692.03
4	A	3138	3011	6.94
5	A	3100	2975	19.85
6	A	3048	2925	6.61
7	A	3038	2915	53.43
8	A	1826	1752	367.12
9	A	1660	1593	27.46
10	A	1528	1466	5.16
11	A	1488	1428	230.62
12	A	1477	1417	10.64
13	A	1425	1367	10.80
14	A	1378	1322	6.05
15	A	1323	1269	3.42
16	A	1300	1248	13.58
17	A	1248	1197	83.60
18	A	1156	1109	7.84
19	A	1082	1039	7.51
20	A	1028	986	6.98
21	A	985	945	68.80
22	A	956	917	28.14
23	A	919	882	17.07
24	A	867	831	53.63
25	A	816	783	16.17
26	A	699	671	8.80
27	A	578	554	2.46
28	A	492	472	8.65
29	A	404	388	11.86
30	A	324	311	7.85
31	A	282	271	8.21
32	A	201	193	4.73
33	A	86	83	0.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.915	0.568	0.156
C2	1.354	-0.688	-0.376
C3	0.012	-0.990	0.287
C4	-1.086	0.039	0.035
O5	-0.677	1.312	-0.058
O6	-2.245	-0.271	-0.082
H7	2.689	0.888	-0.410
H8	2.273	0.428	1.094
H9	2.025	-1.539	-0.241
H10	1.212	-0.555	-1.448
H11	-0.370	-1.951	-0.047
H12	0.149	-1.063	1.370
H13	0.309	1.322	0.035

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4747	2.4634	3.0502	2.7058	4.2506	1.0112	1.0128	2.1470	2.0806	3.4075	2.6932	1.7789
C2	1.4747		1.5272	2.5790	2.8683	3.6350	2.0659	2.0611	1.0922	1.0895	2.1627	2.1541	2.3023
C3	2.4634	1.5272		1.5263	2.4281	2.3976	3.3443	2.7880	2.1519	2.1538	1.0866	1.0935	2.3450
C4	3.0502	2.5790	1.5263		1.3403	1.2051	3.8954	3.5432	3.4991	2.7984	2.1162	2.1266	1.8953
O5	2.7058	2.8683	2.4281	1.3403		2.2277	3.4115	3.2878	3.9324	2.9977	3.2773	2.8919	0.9905
O6	4.2506	3.6350	2.3976	1.2051	2.2277		5.0792	4.7200	4.4569	3.7275	2.5175	2.9097	3.0119
H7	1.0112	2.0659	3.3443	3.8954	3.4115	5.0792		1.6267	2.5226	2.3116	4.1899	3.6647	2.4604
H8	1.0128	2.0611	2.7880	3.5432	3.2878	4.7200	1.6267		2.3901	2.9241	3.7348	2.6098	2.4034
H9	2.1470	1.0922	2.1519	3.4991	3.9324	4.4569	2.5226	2.3901		1.7567	2.4380	2.5176	3.3476
H10	2.0806	1.0895	2.1538	2.7984	2.9977	3.7275	2.3116	2.9241	1.7567		2.5323	3.0538	2.5568
H11	3.4075	2.1627	1.0866	2.1162	3.2773	2.5175	4.1899	3.7348	2.4380	2.5323		1.7510	3.3436
H12	2.6932	2.1541	1.0935	2.1266	2.8919	2.9097	3.6647	2.6098	2.5176	3.0538	1.7510		2.7380
H13	1.7789	2.3023	2.3450	1.8953	0.9905	3.0119	2.4604	2.4034	3.3476	2.5568	3.3436	2.7380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.276	N1	C2	H9	112.676
N1	C2	H10	107.520	C2	N1	H7	111.042
C2	N1	H8	110.533	C2	C3	C4	115.262
C2	C3	H11	110.536	C2	C3	H12	109.446
C3	C2	H9	109.349	C3	C2	H10	109.663
C3	C4	O5	115.633	C3	C4	O6	122.320
C4	C3	H11	106.967	C4	C3	H12	107.386
C4	O5	H13	107.862	O5	C4	O6	122.046
H7	N1	H8	106.972	H9	C2	H10	107.267
H11	C3	H12	106.871

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.349
2	C	-0.112
3	C	-0.222
4	C	0.331
5	O	-0.301
6	O	-0.341
7	H	0.156
8	H	0.145
9	H	0.104
10	H	0.119
11	H	0.127
12	H	0.112
13	H	0.232

	x	y	z
x	8.912	0.384	0.103
y	0.384	7.349	-0.008
z	0.103	-0.008	5.951

<r²>	171.987
(<r²>)^1/2	13.114

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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