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	hartrees
Energy at 0K	-323.651211
Energy at 298.15K	-323.661115
Nuclear repulsion energy	247.553636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3454	8.60
2	A	3495	3372	1.62
3	A	3183	3072	821.91
4	A	3138	3029	5.60
5	A	3090	2982	20.46
6	A	3040	2934	6.76
7	A	3016	2911	73.13
8	A	1870	1804	393.54
9	A	1632	1575	25.00
10	A	1516	1463	239.42
11	A	1485	1433	8.23
12	A	1432	1382	9.30
13	A	1408	1359	12.53
14	A	1359	1311	20.19
15	A	1307	1261	8.04
16	A	1290	1245	25.99
17	A	1253	1209	51.03
18	A	1141	1101	6.88
19	A	1093	1055	5.54
20	A	1026	990	11.72
21	A	1014	978	83.06
22	A	964	931	3.75
23	A	921	888	23.73
24	A	873	843	33.55
25	A	818	789	21.50
26	A	698	674	9.73
27	A	580	560	2.28
28	A	493	475	9.31
29	A	411	397	12.70
30	A	334	322	7.40
31	A	296	286	10.76
32	A	208	201	3.86
33	A	93	90	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.894	0.582	0.143
C2	1.366	-0.695	-0.360
C3	0.013	-0.996	0.285
C4	-1.083	0.039	0.023
O5	-0.673	1.311	-0.054
O6	-2.245	-0.268	-0.085
H7	2.687	0.894	-0.417
H8	2.243	0.470	1.097
H9	2.054	-1.545	-0.195
H10	1.240	-0.595	-1.450
H11	-0.372	-1.967	-0.054
H12	0.135	-1.076	1.382
H13	0.321	1.321	0.053

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4706	2.4587	3.0281	2.6753	4.2311	1.0200	1.0219	2.1592	2.0860	3.4162	2.7152	1.7401
C2	1.4706		1.5282	2.5847	2.8761	3.6461	2.0679	2.0619	1.1058	1.1024	2.1753	2.1659	2.3079
C3	2.4587	1.5282		1.5299	2.4300	2.4010	3.3488	2.7893	2.1676	2.1627	1.0986	1.1061	2.3484
C4	3.0281	2.5847	1.5299		1.3383	1.2067	3.8905	3.5212	3.5210	2.8225	2.1294	2.1381	1.9013
O5	2.6753	2.8761	2.4300	1.3383		2.2281	3.4047	3.2451	3.9509	3.0393	3.2913	2.8995	0.9997
O6	4.2311	3.6461	2.4010	1.2067	2.2281		5.0778	4.6989	4.4861	3.7569	2.5285	2.9097	3.0211
H7	1.0200	2.0679	3.3488	3.8905	3.4047	5.0778		1.6338	2.5296	2.3195	4.2047	3.6913	2.4495
H8	1.0219	2.0619	2.7893	3.5212	3.2451	4.6989	1.6338		2.4017	2.9379	3.7558	2.6291	2.3463
H9	2.1592	1.1058	2.1676	3.5210	3.9509	4.4861	2.5296	2.4017		1.7723	2.4673	2.5278	3.3581
H10	2.0860	1.1024	2.1627	2.8225	3.0393	3.7569	2.3195	2.9379	1.7723		2.5363	3.0775	2.6026
H11	3.4162	2.1753	1.0986	2.1294	3.2913	2.5285	4.2047	3.7558	2.4673	2.5363		1.7644	3.3618
H12	2.7152	2.1659	1.1061	2.1381	2.8995	2.9097	3.6913	2.6291	2.5278	3.0775	1.7644		2.7461
H13	1.7401	2.3079	2.3484	1.9013	0.9997	3.0211	2.4495	2.3463	3.3581	2.6026	3.3618	2.7461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.132	N1	C2	H9	113.112
N1	C2	H10	107.470	C2	N1	H7	110.959
C2	N1	H8	110.342	C2	C3	C4	115.388
C2	C3	H11	110.749	C2	C3	H12	109.566
C3	C2	H9	109.716	C3	C2	H10	109.533
C3	C4	O5	115.657	C3	C4	O6	122.215
C4	C3	H11	107.072	C4	C3	H12	107.315
C4	O5	H13	107.944	O5	C4	O6	122.116
H7	N1	H8	106.287	H9	C2	H10	106.755
H11	C3	H12	106.310

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

using model chemistry: B3PW91/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	-0.227
2	C	-0.025
3	C	-0.093
4	C	0.166
5	O	-0.193
6	O	-0.251
7	H	0.112
8	H	0.111
9	H	0.046
10	H	0.068
11	H	0.063
12	H	0.066
13	H	0.157

	x	y	z	Total
	6.416	-1.113	0.588	6.538
CHELPG
AIM
ESP

	x	y	z
x	8.131	0.410	0.088
y	0.410	6.592	-0.013
z	0.088	-0.013	5.333

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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