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	hartrees
Energy at 0K	-323.874981
Energy at 298.15K	-323.884819
HF Energy	-323.874981
Nuclear repulsion energy	247.023970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3455	7.61
2	A	3498	3377	1.35
3	A	3245	3133	718.71
4	A	3117	3009	6.99
5	A	3078	2971	21.02
6	A	3026	2921	6.73
7	A	3013	2909	60.19
8	A	1827	1764	417.57
9	A	1660	1602	35.37
10	A	1518	1466	5.88
11	A	1478	1426	235.03
12	A	1470	1419	10.64
13	A	1421	1372	10.38
14	A	1371	1324	4.74
15	A	1316	1271	3.25
16	A	1297	1252	15.25
17	A	1232	1189	99.34
18	A	1153	1113	10.03
19	A	1067	1030	8.37
20	A	1018	983	7.87
21	A	984	950	94.63
22	A	951	919	15.98
23	A	911	880	21.64
24	A	859	830	60.46
25	A	811	783	18.53
26	A	699	675	10.40
27	A	574	554	2.79
28	A	493	476	9.07
29	A	409	394	12.64
30	A	331	319	7.62
31	A	280	270	7.34
32	A	200	193	5.73
33	A	87	84	0.61

Atom	x (Å)	y (Å)	z (Å)
N1	1.884	0.578	0.121
C2	1.349	-0.710	-0.361
C3	0.005	-1.005	0.311
C4	-1.080	0.038	0.032
O5	-0.642	1.304	-0.032
O6	-2.237	-0.246	-0.117
H7	2.641	0.916	-0.461
H8	2.233	0.503	1.070
H9	2.029	-1.555	-0.202
H10	1.201	-0.616	-1.438
H11	-0.382	-1.976	0.007
H12	0.147	-1.042	1.398
H13	0.334	1.321	0.077

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4747	2.4639	3.0133	2.6324	4.2090	1.0131	1.0145	2.1616	2.0788	3.4158	2.6960	1.7190
C2	1.4747		1.5317	2.5716	2.8509	3.6242	2.0792	2.0738	1.0961	1.0920	2.1762	2.1556	2.3118
C3	2.4639	1.5317		1.5303	2.4221	2.4052	3.3522	2.7958	2.1596	2.1550	1.0888	1.0960	2.3605
C4	3.0133	2.5716	1.5303		1.3407	1.2013	3.8547	3.5027	3.5009	2.7914	2.1320	2.1295	1.9093
O5	2.6324	2.8509	2.4221	1.3407		2.2260	3.3337	3.1815	3.9160	3.0099	3.2906	2.8579	0.9823
O6	4.2090	3.6242	2.4052	1.2013	2.2260		5.0267	4.6857	4.4630	3.7015	2.5395	2.9346	3.0174
H7	1.0131	2.0792	3.3522	3.8547	3.3337	5.0267		1.6370	2.5587	2.3190	4.2100	3.6751	2.4031
H8	1.0145	2.0738	2.7958	3.5027	3.1815	4.6857	1.6370		2.4282	2.9345	3.7573	2.6166	2.2938
H9	2.1616	1.0961	2.1596	3.5009	3.9160	4.4630	2.5587	2.4282		1.7597	2.4565	2.5226	3.3494
H10	2.0788	1.0920	2.1550	2.7914	3.0099	3.7015	2.3190	2.9345	1.7597		2.5390	3.0553	2.6070
H11	3.4158	2.1762	1.0888	2.1320	3.2906	2.5395	4.2100	3.7573	2.4565	2.5390		1.7566	3.3745
H12	2.6960	2.1556	1.0960	2.1295	2.8579	2.9346	3.6751	2.6166	2.5226	3.0553	1.7566		2.7131
H13	1.7190	2.3118	2.3605	1.9093	0.9823	3.0174	2.4031	2.2938	3.3494	2.6070	3.3745	2.7131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.064	N1	C2	H9	113.639
N1	C2	H10	107.230	C2	N1	H7	112.051
C2	N1	H8	111.500	C2	C3	C4	114.243
C2	C3	H11	111.166	C2	C3	H12	109.106
C3	C2	H9	109.413	C3	C2	H10	109.295
C3	C4	O5	114.889	C3	C4	O6	122.953
C4	C3	H11	107.786	C4	C3	H12	107.196
C4	O5	H13	109.590	O5	C4	O6	122.158
H7	N1	H8	107.674	H9	C2	H10	107.067
H11	C3	H12	107.031

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

using model chemistry: B3LYP/TZVP

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	-0.502
2	C	-0.231
3	C	-0.258
4	C	0.229
5	O	-0.263
6	O	-0.310
7	H	0.232
8	H	0.221
9	H	0.140
10	H	0.154
11	H	0.156
12	H	0.143
13	H	0.289

	x	y	z	Total
	6.634	-1.352	0.584	6.795
CHELPG
AIM
ESP

	x	y	z
x	8.966	0.403	0.125
y	0.403	7.391	-0.011
z	0.125	-0.011	5.965

<r²>	173.023
(<r²>)^1/2	13.154

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

using model chemistry: B3LYP/TZVP

States and conformations

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