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	hartrees
Energy at 0K	-323.381570
Energy at 298.15K	-323.391328
Nuclear repulsion energy	246.098331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3470	5.09
2	A	3424	3377	0.58
3	A	3074	3031	6.43
4	A	3028	2987	21.01
5	A	2975	2934	8.21
6	A	2960	2920	205.28
7	A	2935	2895	689.42
8	A	1808	1783	348.14
9	A	1610	1588	26.53
10	A	1490	1470	196.08
11	A	1471	1451	23.12
12	A	1423	1404	6.71
13	A	1373	1354	12.24
14	A	1320	1302	13.31
15	A	1275	1257	2.50
16	A	1253	1236	25.01
17	A	1212	1195	70.51
18	A	1112	1097	5.76
19	A	1055	1041	8.67
20	A	1029	1015	68.07
21	A	994	981	21.15
22	A	933	921	0.70
23	A	897	885	27.20
24	A	843	832	38.03
25	A	788	778	19.40
26	A	669	660	9.54
27	A	557	549	1.92
28	A	479	472	10.04
29	A	407	401	11.71
30	A	333	328	6.46
31	A	296	292	12.65
32	A	201	198	4.03
33	A	91	90	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	1.892	0.587	0.149
C2	1.375	-0.706	-0.359
C3	0.012	-1.010	0.280
C4	-1.086	0.042	0.020
O5	-0.661	1.321	-0.059
O6	-2.263	-0.263	-0.078
H7	2.683	0.914	-0.413
H8	2.229	0.483	1.111
H9	2.071	-1.550	-0.188
H10	1.256	-0.603	-1.451
H11	-0.375	-1.976	-0.077
H12	0.130	-1.107	1.377
H13	0.350	1.316	0.048

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4818	2.4701	3.0300	2.6645	4.2470	1.0234	1.0252	2.1705	2.0930	3.4288	2.7349	1.7088
C2	1.4818		1.5364	2.6002	2.8886	3.6758	2.0821	2.0745	1.1074	1.1035	2.1809	2.1736	2.3032
C3	2.4701	1.5364		1.5422	2.4491	2.4205	3.3636	2.7988	2.1801	2.1704	1.1001	1.1075	2.3616
C4	3.0300	2.6002	1.5422		1.3496	1.2200	3.8923	3.5172	3.5420	2.8399	2.1416	2.1540	1.9197
O5	2.6645	2.8886	2.4491	1.3496		2.2528	3.3871	3.2283	3.9653	3.0518	3.3089	2.9292	1.0166
O6	4.2470	3.6758	2.4205	1.2200	2.2528		5.0949	4.7058	4.5225	3.7924	2.5489	2.9251	3.0556
H7	1.0234	2.0821	3.3636	3.8923	3.3871	5.0949		1.6477	2.5484	2.3273	4.2205	3.7147	2.4117
H8	1.0252	2.0745	2.7988	3.5172	3.2283	4.7058	1.6477		2.4176	2.9485	3.7729	2.6456	2.3142
H9	2.1705	1.1074	2.1801	3.5420	3.9653	4.5225	2.5484	2.4176		1.7773	2.4856	2.5321	3.3515
H10	2.0930	1.1035	2.1704	2.8399	3.0518	3.7924	2.3273	2.9485	1.7773		2.5365	3.0853	2.5981
H11	3.4288	2.1809	1.1001	2.1416	3.3089	2.5489	4.2205	3.7729	2.4856	2.5365		1.7673	3.3730
H12	2.7349	2.1736	1.1075	2.1540	2.9292	2.9251	3.7147	2.6456	2.5321	3.0853	1.7673		2.7722
H13	1.7088	2.3032	2.3616	1.9197	1.0166	3.0556	2.4117	2.3142	3.3515	2.5981	3.3730	2.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.837	N1	C2	H9	113.127
N1	C2	H10	107.204	C2	N1	H7	111.105
C2	N1	H8	110.354	C2	C3	C4	115.260
C2	C3	H11	110.538	C2	C3	H12	109.527
C3	C2	H9	110.038	C3	C2	H10	109.511
C3	C4	O5	115.593	C3	C4	O6	121.971
C4	C3	H11	107.107	C4	C3	H12	107.632
C4	O5	H13	107.608	O5	C4	O6	122.418
H7	N1	H8	107.082	H9	C2	H10	107.002
H11	C3	H12	106.364

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

using model chemistry: PBEPBE/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	-0.629
2	C	-0.136
3	C	-0.320
4	C	0.526
5	O	-0.470
6	O	-0.434
7	H	0.273
8	H	0.270
9	H	0.124
10	H	0.151
11	H	0.155
12	H	0.145
13	H	0.344

	x	y	z	Total
	6.524	-1.132	0.584	6.647
CHELPG
AIM
ESP

	x	y	z
x	8.391	0.456	0.106
y	0.456	6.688	-0.026
z	0.106	-0.026	5.333

<r²>	172.353
(<r²>)^1/2	13.128

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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