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	hartrees
Energy at 0K	-323.609234
Energy at 298.15K	-323.619058
Nuclear repulsion energy	247.966733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3429	6.38
2	A	3520	3342	1.36
3	A	3244	3080	683.64
4	A	3162	3001	6.07
5	A	3118	2960	20.67
6	A	3061	2906	7.05
7	A	3042	2887	68.19
8	A	1896	1800	374.52
9	A	1688	1602	35.38
10	A	1534	1457	19.05
11	A	1512	1436	292.35
12	A	1483	1408	9.11
13	A	1430	1358	10.19
14	A	1380	1310	9.14
15	A	1327	1259	5.05
16	A	1313	1246	23.42
17	A	1268	1203	52.44
18	A	1156	1097	5.84
19	A	1101	1045	6.10
20	A	1036	983	12.18
21	A	996	946	83.00
22	A	963	914	40.19
23	A	921	874	21.98
24	A	880	836	40.60
25	A	821	779	23.16
26	A	695	660	10.66
27	A	579	549	2.89
28	A	486	462	10.15
29	A	408	388	15.25
30	A	331	315	6.96
31	A	290	275	8.11
32	A	198	188	3.68
33	A	88	83	0.44

Atom	x (Å)	y (Å)	z (Å)
N1	1.906	0.568	0.151
C2	1.356	-0.687	-0.374
C3	0.016	-0.988	0.292
C4	-1.082	0.039	0.025
O5	-0.679	1.310	-0.056
O6	-2.241	-0.275	-0.084
H7	2.687	0.892	-0.411
H8	2.250	0.438	1.098
H9	2.034	-1.541	-0.245
H10	1.208	-0.555	-1.450
H11	-0.366	-1.956	-0.033
H12	0.156	-1.054	1.380
H13	0.310	1.338	0.059

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4674	2.4514	3.0367	2.6965	4.2379	1.0149	1.0164	2.1500	2.0763	3.4010	2.6841	1.7741
C2	1.4674		1.5260	2.5748	2.8684	3.6321	2.0651	2.0575	1.0981	1.0942	2.1663	2.1568	2.3201
C3	2.4514	1.5260		1.5270	2.4252	2.3970	3.3401	2.7698	2.1599	2.1551	1.0910	1.0984	2.3558
C4	3.0367	2.5748	1.5270		1.3356	1.2056	3.8885	3.5234	3.5040	2.7882	2.1206	2.1359	1.9044
O5	2.6965	2.8684	2.4252	1.3356		2.2253	3.4098	3.2663	3.9396	2.9969	3.2809	2.8887	0.9957
O6	4.2379	3.6321	2.3970	1.2056	2.2253		5.0744	4.6984	4.4614	3.7206	2.5190	2.9143	3.0214
H7	1.0149	2.0651	3.3401	3.8885	3.4098	5.0744		1.6348	2.5243	2.3149	4.1920	3.6603	2.4636
H8	1.0164	2.0575	2.7698	3.5234	3.2663	4.6984	1.6348		2.4019	2.9268	3.7225	2.5871	2.3779
H9	2.1500	1.0981	2.1599	3.5040	3.9396	4.4614	2.5243	2.4019		1.7627	2.4448	2.5308	3.3697
H10	2.0763	1.0942	2.1551	2.7882	2.9969	3.7206	2.3149	2.9268	1.7627		2.5401	3.0605	2.5822
H11	3.4010	2.1663	1.0910	2.1206	3.2809	2.5190	4.1920	3.7225	2.4448	2.5401		1.7553	3.3643
H12	2.6841	2.1568	1.0984	2.1359	2.8887	2.9143	3.6603	2.5871	2.5308	3.0605	1.7553		2.7371
H13	1.7741	2.3201	2.3558	1.9044	0.9957	3.0214	2.4636	2.3779	3.3697	2.5822	3.3643	2.7371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.941	N1	C2	H9	113.084
N1	C2	H10	107.401	C2	N1	H7	111.283
C2	N1	H8	110.552	C2	C3	C4	114.997
C2	C3	H11	110.644	C2	C3	H12	109.455
C3	C2	H9	109.716	C3	C2	H10	109.563
C3	C4	O5	115.654	C3	C4	O6	122.168
C4	C3	H11	107.009	C4	C3	H12	107.772
C4	O5	H13	108.669	O5	C4	O6	122.167
H7	N1	H8	107.183	H9	C2	H10	107.029
H11	C3	H12	106.591

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

using model chemistry: B1B95/6-31G*

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	-0.786
2	C	-0.210
3	C	-0.426
4	C	0.593
5	O	-0.598
6	O	-0.461
7	H	0.342
8	H	0.336
9	H	0.168
10	H	0.192
11	H	0.204
12	H	0.188
13	H	0.458

	x	y	z	Total
	6.515	-1.220	0.596	6.655
CHELPG
AIM
ESP

	x	y	z
x	7.859	0.458	0.121
y	0.458	6.320	-0.019
z	0.121	-0.019	5.139

<r²>	198.169
(<r²>)^1/2	14.077

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

using model chemistry: B1B95/6-31G*

States and conformations

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