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	hartrees
Energy at 0K	-323.584656
Energy at 298.15K	-323.594400
HF Energy	-323.584656
Nuclear repulsion energy	245.978915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3483	7.41
2	A	3448	3389	0.32
3	A	3083	3030	9.68
4	A	3044	2992	37.18
5	A	3032	2979	815.01
6	A	2986	2935	11.02
7	A	2966	2915	124.18
8	A	1778	1747	436.94
9	A	1632	1604	31.60
10	A	1490	1465	26.57
11	A	1477	1451	181.88
12	A	1439	1414	7.72
13	A	1385	1361	12.74
14	A	1334	1311	9.34
15	A	1286	1264	2.76
16	A	1262	1240	15.76
17	A	1203	1182	106.26
18	A	1124	1104	9.48
19	A	1044	1026	14.96
20	A	1025	1007	63.30
21	A	996	978	32.42
22	A	934	918	1.68
23	A	898	882	30.79
24	A	843	828	54.87
25	A	790	777	13.63
26	A	674	662	9.40
27	A	557	547	2.13
28	A	483	475	9.42
29	A	407	400	11.54
30	A	334	329	6.31
31	A	283	278	11.04
32	A	199	195	5.73
33	A	83	81	0.47

Atom	x (Å)	y (Å)	z (Å)
N1	1.902	0.586	0.137
C2	1.374	-0.709	-0.359
C3	0.013	-1.007	0.292
C4	-1.086	0.037	0.023
O5	-0.672	1.323	-0.048
O6	-2.260	-0.268	-0.092
H7	2.675	0.919	-0.436
H8	2.248	0.496	1.093
H9	2.064	-1.550	-0.176
H10	1.251	-0.615	-1.447
H11	-0.368	-1.976	-0.049
H12	0.135	-1.081	1.385
H13	0.331	1.335	0.051

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4841	2.4761	3.0406	2.6834	4.2552	1.0187	1.0203	2.1651	2.0919	3.4285	2.7308	1.7428
C2	1.4841		1.5382	2.5997	2.9004	3.6710	2.0853	2.0790	1.1025	1.0988	2.1767	2.1716	2.3316
C3	2.4761	1.5382		1.5394	2.4516	2.4205	3.3656	2.8101	2.1729	2.1698	1.0959	1.1030	2.3757
C4	3.0406	2.5997	1.5394		1.3529	1.2182	3.8909	3.5320	3.5331	2.8368	2.1388	2.1443	1.9221
O5	2.6834	2.9004	2.4516	1.3529		2.2486	3.3937	3.2419	3.9690	3.0675	3.3130	2.9122	1.0073
O6	4.2552	3.6710	2.4205	1.2182	2.2486		5.0879	4.7236	4.5109	3.7793	2.5494	2.9292	3.0502
H7	1.0187	2.0853	3.3656	3.8909	3.3937	5.0879		1.6430	2.5566	2.3244	4.2183	3.7105	2.4307
H8	1.0203	2.0790	2.8101	3.5320	3.2419	4.7236	1.6430		2.4144	2.9457	3.7762	2.6523	2.3382
H9	2.1651	1.1025	2.1729	3.5331	3.9690	4.5109	2.5566	2.4144		1.7743	2.4723	2.5257	3.3734
H10	2.0919	1.0988	2.1698	2.8368	3.0675	3.7793	2.3244	2.9457	1.7743		2.5350	3.0791	2.6255
H11	3.4285	2.1767	1.0959	2.1388	3.3130	2.5494	4.2183	3.7762	2.4723	2.5350		1.7645	3.3859
H12	2.7308	2.1716	1.1030	2.1443	2.9122	2.9292	3.7105	2.6523	2.5257	3.0791	1.7645		2.7667
H13	1.7428	2.3316	2.3757	1.9221	1.0073	3.0502	2.4307	2.3382	3.3734	2.6255	3.3859	2.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.531	N1	C2	H9	114.557
N1	C2	H10	106.071	C2	N1	H7	111.516
C2	N1	H8	111.333	C2	C3	C4	113.924
C2	C3	H11	110.469	C2	C3	H12	110.117
C3	C2	H9	109.940	C3	C2	H10	109.417
C3	C4	O5	115.150	C3	C4	O6	122.881
C4	C3	H11	108.474	C4	C3	H12	106.702
C4	O5	H13	108.803	O5	C4	O6	121.897
H7	N1	H8	107.351	H9	C2	H10	107.143
H11	C3	H12	106.850

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

using model chemistry: B97D3/6-31+G**

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	-0.743
2	C	-0.217
3	C	-0.259
4	C	0.336
5	O	-0.419
6	O	-0.432
7	H	0.312
8	H	0.313
9	H	0.155
10	H	0.172
11	H	0.189
12	H	0.179
13	H	0.414

	x	y	z	Total
	6.738	-1.387	0.587	6.904
CHELPG
AIM
ESP

	x	y	z
x	9.787	0.338	0.137
y	0.338	7.987	-0.044
z	0.137	-0.044	6.267

<r²>	173.656
(<r²>)^1/2	13.178

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

using model chemistry: B97D3/6-31+G**

States and conformations

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