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	hartrees
Energy at 0K	-320.317690
Energy at 298.15K	-320.327759
Nuclear repulsion energy	248.532742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3445	3445	15.55
2	A	3340	3340	4.76
3	A	3088	3088	1.29
4	A	3048	3048	8.22
5	A	2982	2982	22.76
6	A	2977	2977	8.17
7	A	2099	2099	805.19
8	A	1784	1784	759.16
9	A	1654	1654	201.69
10	A	1624	1624	67.65
11	A	1488	1488	7.19
12	A	1451	1451	11.78
13	A	1371	1371	17.22
14	A	1349	1349	74.41
15	A	1322	1322	18.53
16	A	1276	1276	8.21
17	A	1264	1264	52.00
18	A	1214	1214	88.87
19	A	1131	1131	12.74
20	A	1063	1063	2.04
21	A	1001	1001	28.31
22	A	946	946	2.21
23	A	914	914	36.63
24	A	855	855	45.41
25	A	795	795	23.41
26	A	697	697	17.04
27	A	587	587	6.77
28	A	500	500	13.34
29	A	443	443	7.54
30	A	430	430	6.09
31	A	348	348	4.44
32	A	208	208	4.09
33	A	92	92	0.94

Atom	x (Å)	y (Å)	z (Å)
N1	-1.833	-0.558	0.178
C2	-1.323	0.723	-0.381
C3	0.014	1.031	0.273
C4	1.063	-0.066	0.018
O5	0.548	-1.296	-0.083
O6	2.260	0.195	-0.056
H7	-2.601	-0.970	-0.376
H8	-2.109	-0.462	1.170
H9	-2.042	1.554	-0.250
H10	-1.171	0.561	-1.464
H11	0.432	1.977	-0.105
H12	-0.122	1.145	1.369
H13	-0.552	-1.225	0.065

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4882	2.4390	2.9421	2.5065	4.1690	1.0325	1.0348	2.1651	2.0941	3.4121	2.6920	1.4490
C2	1.4882		1.5201	2.5446	2.7688	3.6365	2.1219	2.1047	1.1065	1.1048	2.1749	2.1636	2.1420
C3	2.4390	1.5201		1.5390	2.4142	2.4191	3.3569	2.7465	2.1848	2.1541	1.1012	1.1101	2.3354
C4	2.9421	2.5446	1.5390		1.3375	1.2278	3.7948	3.3979	3.5122	2.7530	2.1420	2.1668	1.9881
O5	2.5065	2.7688	2.4142	1.3375		2.2710	3.1795	3.0539	3.8546	2.8826	3.2756	2.9183	1.1118
O6	4.1690	3.6365	2.4191	1.2278	2.2710		5.0097	4.5856	4.5157	3.7266	2.5533	2.9342	3.1527
H7	1.0325	2.1219	3.3569	3.7948	3.1795	5.0097		1.7005	2.5888	2.3612	4.2386	3.6964	2.1117
H8	1.0348	2.1047	2.7465	3.3979	3.0539	4.5856	1.7005		2.4668	2.9773	3.7464	2.5629	2.0567
H9	2.1651	1.1065	2.1848	3.5122	3.8546	4.5157	2.5888	2.4668		1.7938	2.5142	2.5435	3.1688
H10	2.0941	1.1048	2.1541	2.7530	2.8826	3.7266	2.3612	2.9773	1.7938		2.5340	3.0758	2.4306
H11	3.4121	2.1749	1.1012	2.1420	3.2756	2.5533	4.2386	3.7464	2.5142	2.5340		1.7810	3.3543
H12	2.6920	2.1636	1.1101	2.1668	2.9183	2.9342	3.6964	2.5629	2.5435	3.0758	1.7810		2.7390
H13	1.4490	2.1420	2.3354	1.9881	1.1118	3.1527	2.1117	2.0567	3.1688	2.4306	3.3543	2.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.338	N1	C2	H9	112.278
N1	C2	H10	106.792	C2	N1	H7	113.424
C2	N1	H8	111.810	C2	C3	C4	112.568
C2	C3	H11	111.132	C2	C3	H12	109.706
C3	C2	H9	111.593	C3	C2	H10	109.271
C3	C4	O5	113.944	C3	C4	O6	121.520
C4	C3	H11	107.283	C4	C3	H12	108.676
C4	O5	H13	108.174	O5	C4	O6	124.524
H7	N1	H8	110.686	H9	C2	H10	108.425
H11	C3	H12	107.294

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

using model chemistry: SVWN/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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Number	Element	Mulliken
1	N	-0.693
2	C	-0.338
3	C	-0.553
4	C	0.562
5	O	-0.538
6	O	-0.447
7	H	0.330
8	H	0.324
9	H	0.231
10	H	0.262
11	H	0.255
12	H	0.238
13	H	0.368

	x	y	z	Total
	-7.637	1.390	0.681	7.793
CHELPG
AIM
ESP

	x	y	z
x	7.547	0.544	-0.088
y	0.544	5.804	0.074
z	-0.088	0.074	4.669

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/3-21G*

States and conformations

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