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	hartrees
Energy at 0K	-323.703145
Energy at 298.15K	-323.713034
Nuclear repulsion energy	247.873062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3610	3475	4.80
2	A	3527	3395	0.81
3	A	3204	3085	638.14
4	A	3130	3014	9.26
5	A	3090	2975	25.09
6	A	3035	2922	9.58
7	A	3020	2907	72.65
8	A	1865	1796	405.65
9	A	1703	1639	43.75
10	A	1525	1468	81.29
11	A	1510	1453	208.77
12	A	1472	1417	8.31
13	A	1426	1373	8.50
14	A	1373	1322	9.04
15	A	1326	1276	4.35
16	A	1303	1254	14.96
17	A	1252	1206	87.46
18	A	1159	1116	8.79
19	A	1088	1048	6.00
20	A	1032	993	12.38
21	A	1013	976	110.70
22	A	964	928	7.72
23	A	922	888	27.01
24	A	874	841	44.46
25	A	818	787	22.91
26	A	701	674	10.84
27	A	579	558	2.57
28	A	492	473	8.88
29	A	413	398	14.09
30	A	338	325	6.58
31	A	297	286	6.96
32	A	204	196	4.10
33	A	88	85	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	1.901	0.575	0.143
C2	1.362	-0.697	-0.362
C3	0.012	-0.994	0.289
C4	-1.085	0.039	0.023
O5	-0.673	1.309	-0.050
O6	-2.241	-0.268	-0.088
H7	2.667	0.907	-0.431
H8	2.252	0.472	1.089
H9	2.045	-1.541	-0.203
H10	1.232	-0.590	-1.443
H11	-0.370	-1.961	-0.043
H12	0.137	-1.069	1.378
H13	0.314	1.340	0.056

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4709	2.4606	3.0369	2.6838	4.2338	1.0129	1.0144	2.1494	2.0784	3.4097	2.7095	1.7643
C2	1.4709		1.5280	2.5843	2.8740	3.6389	2.0693	2.0643	1.0977	1.0941	2.1679	2.1599	2.3284
C3	2.4606	1.5280		1.5302	2.4262	2.3969	3.3444	2.7940	2.1625	2.1566	1.0911	1.0986	2.3651
C4	3.0369	2.5843	1.5302		1.3371	1.2009	3.8786	3.5301	3.5140	2.8131	2.1247	2.1346	1.9110
O5	2.6838	2.8740	2.4262	1.3371		2.2239	3.3858	3.2489	3.9413	3.0285	3.2835	2.8894	0.9931
O6	4.2338	3.6389	2.3969	1.2009	2.2239		5.0588	4.7033	4.4729	3.7418	2.5237	2.9062	3.0222
H7	1.0129	2.0693	3.3444	3.8786	3.3858	5.0588		1.6346	2.5366	2.3079	4.1956	3.6849	2.4418
H8	1.0144	2.0643	2.7940	3.5301	3.2489	4.7033	1.6346		2.4007	2.9286	3.7513	2.6323	2.3620
H9	2.1494	1.0977	2.1625	3.5140	3.9413	4.4729	2.5366	2.4007		1.7615	2.4567	2.5228	3.3714
H10	2.0784	1.0941	2.1566	2.8131	3.0285	3.7418	2.3079	2.9286	1.7615		2.5310	3.0634	2.6100
H11	3.4097	2.1679	1.0911	2.1247	3.2835	2.5237	4.1956	3.7513	2.4567	2.5310		1.7524	3.3724
H12	2.7095	2.1599	1.0986	2.1346	2.8894	2.9062	3.6849	2.6323	2.5228	3.0634	1.7524		2.7535
H13	1.7643	2.3284	2.3651	1.9110	0.9931	3.0222	2.4418	2.3620	3.3714	2.6100	3.3724	2.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.257	N1	C2	H9	112.803
N1	C2	H10	107.334	C2	N1	H7	111.510
C2	N1	H8	110.986	C2	C3	C4	115.359
C2	C3	H11	110.621	C2	C3	H12	109.550
C3	C2	H9	109.807	C3	C2	H10	109.555
C3	C4	O5	115.435	C3	C4	O6	122.263
C4	C3	H11	107.114	C4	C3	H12	107.449
C4	O5	H13	109.304	O5	C4	O6	122.290
H7	N1	H8	107.475	H9	C2	H10	106.966
H11	C3	H12	106.317

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

using model chemistry: B3PW91/6-311G*

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	-0.823
2	C	-0.324
3	C	-0.585
4	C	0.470
5	O	-0.503
6	O	-0.345
7	H	0.358
8	H	0.348
9	H	0.231
10	H	0.249
11	H	0.260
12	H	0.244
13	H	0.420

	x	y	z	Total
	6.609	-1.306	0.582	6.762
CHELPG
AIM
ESP

	x	y	z
x	8.227	0.424	0.089
y	0.424	6.712	-0.025
z	0.089	-0.025	5.445

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-311G*

States and conformations

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