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	hartrees
Energy at 0K	-323.722519
Energy at 298.15K	-323.732409
Nuclear repulsion energy	247.939923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3475	9.93
2	A	3536	3388	1.73
3	A	3231	3097	808.62
4	A	3157	3026	6.19
5	A	3116	2986	18.68
6	A	3061	2933	5.67
7	A	3046	2919	60.70
8	A	1849	1772	450.50
9	A	1642	1574	29.85
10	A	1509	1446	203.80
11	A	1497	1434	39.63
12	A	1442	1382	8.95
13	A	1410	1351	10.42
14	A	1366	1309	17.30
15	A	1310	1255	8.35
16	A	1293	1239	24.07
17	A	1256	1204	53.25
18	A	1147	1099	7.77
19	A	1099	1053	6.31
20	A	1025	982	17.12
21	A	1010	968	78.10
22	A	967	927	4.72
23	A	918	880	26.84
24	A	874	837	38.87
25	A	820	786	23.28
26	A	698	669	9.25
27	A	579	555	2.38
28	A	491	471	9.41
29	A	410	393	11.73
30	A	334	320	6.61
31	A	286	274	10.83
32	A	202	193	5.19
33	A	89	85	0.61

Atom	x (Å)	y (Å)	z (Å)
N1	1.898	0.577	0.142
C2	1.362	-0.696	-0.359
C3	0.011	-0.994	0.286
C4	-1.079	0.038	0.024
O5	-0.672	1.309	-0.052
O6	-2.242	-0.266	-0.086
H7	2.675	0.899	-0.423
H8	2.242	0.477	1.093
H9	2.043	-1.544	-0.189
H10	1.235	-0.596	-1.444
H11	-0.373	-1.960	-0.058
H12	0.128	-1.072	1.378
H13	0.316	1.328	0.049

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4693	2.4602	3.0281	2.6798	4.2308	1.0139	1.0157	2.1513	2.0813	3.4108	2.7166	1.7539
C2	1.4693		1.5267	2.5774	2.8726	3.6392	2.0676	2.0634	1.1006	1.0975	2.1674	2.1638	2.3142
C3	2.4602	1.5267		1.5234	2.4262	2.3960	3.3453	2.7919	2.1580	2.1570	1.0945	1.1014	2.3538
C4	3.0281	2.5774	1.5234		1.3372	1.2064	3.8782	3.5162	3.5060	2.8130	2.1207	2.1263	1.9002
O5	2.6798	2.8726	2.4262	1.3372		2.2236	3.3931	3.2395	3.9407	3.0339	3.2831	2.8904	0.9935
O6	4.2308	3.6392	2.3960	1.2064	2.2236		5.0645	4.6948	4.4719	3.7471	2.5228	2.8995	3.0162
H7	1.0139	2.0676	3.3453	3.8782	3.3931	5.0645		1.6325	2.5348	2.3135	4.1955	3.6908	2.4443
H8	1.0157	2.0634	2.7919	3.5162	3.2395	4.6948	1.6325		2.4015	2.9328	3.7549	2.6362	2.3497
H9	2.1513	1.1006	2.1580	3.5060	3.9407	4.4719	2.5348	2.4015		1.7685	2.4543	2.5191	3.3592
H10	2.0813	1.0975	2.1570	2.8130	3.0339	3.7471	2.3135	2.9328	1.7685		2.5239	3.0693	2.6028
H11	3.4108	2.1674	1.0945	2.1207	3.2831	2.5228	4.1955	3.7549	2.4543	2.5239		1.7613	3.3609
H12	2.7166	2.1638	1.1014	2.1263	2.8904	2.8995	3.6908	2.6362	2.5191	3.0693	1.7613		2.7492
H13	1.7539	2.3142	2.3538	1.9002	0.9935	3.0162	2.4443	2.3497	3.3592	2.6028	3.3609	2.7492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.386	N1	C2	H9	112.890
N1	C2	H10	107.473	C2	N1	H7	111.419
C2	N1	H8	110.954	C2	C3	C4	115.348
C2	C3	H11	110.466	C2	C3	H12	109.782
C3	C2	H9	109.370	C3	C2	H10	109.476
C3	C4	O5	115.867	C3	C4	O6	122.310
C4	C3	H11	107.064	C4	C3	H12	107.110
C4	O5	H13	108.329	O5	C4	O6	121.812
H7	N1	H8	107.091	H9	C2	H10	107.137
H11	C3	H12	106.662

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.483
2	C	0.831
3	C	0.370
4	C	0.715
5	O	-0.515
6	O	-0.570
7	H	0.018
8	H	0.068
9	H	-0.188
10	H	-0.310
11	H	-0.148
12	H	-0.104
13	H	0.316

	x	y	z	Total
	6.585	-1.285	0.568	6.733
CHELPG
AIM
ESP

	x	y	z
x	9.698	0.323	0.108
y	0.323	8.044	-0.015
z	0.108	-0.015	6.491

<r²>	171.346
(<r²>)^1/2	13.090

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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