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	hartrees
Energy at 0K	-322.381799
Energy at 298.15K	-322.391563
HF Energy	-321.764108
Nuclear repulsion energy	241.698506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3475	7.76
2	A	3493	3364	2.03
3	A	3132	3017	14.81
4	A	3116	3001	26.97
5	A	3053	2940	516.66
6	A	3041	2929	43.28
7	A	3034	2922	247.28
8	A	1712	1648	29.70
9	A	1685	1623	296.01
10	A	1539	1483	5.46
11	A	1504	1449	19.23
12	A	1456	1402	197.89
13	A	1437	1384	40.23
14	A	1392	1340	6.25
15	A	1333	1284	5.29
16	A	1292	1244	7.15
17	A	1204	1159	112.50
18	A	1157	1114	44.46
19	A	1082	1042	24.17
20	A	1057	1018	145.77
21	A	1007	970	47.96
22	A	951	916	8.45
23	A	918	885	64.61
24	A	857	825	73.56
25	A	780	751	10.54
26	A	661	636	7.73
27	A	545	524	2.98
28	A	478	460	7.81
29	A	405	390	13.32
30	A	338	326	4.31
31	A	292	282	7.42
32	A	201	194	8.02
33	A	85	82	0.15

Atom	x (Å)	y (Å)	z (Å)
N1	1.947	0.569	0.128
C2	1.362	-0.737	-0.380
C3	-0.001	-1.026	0.328
C4	-1.100	0.035	0.034
O5	-0.635	1.353	-0.027
O6	-2.312	-0.247	-0.121
H7	2.655	0.959	-0.504
H8	2.338	0.481	1.073
H9	2.050	-1.590	-0.222
H10	1.202	-0.619	-1.465
H11	-0.393	-2.005	0.007
H12	0.154	-1.066	1.425
H13	0.375	1.372	0.085

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5189	2.5258	3.0949	2.7034	4.3442	1.0250	1.0262	2.1897	2.1229	3.4817	2.7520	1.7662
C2	1.5189		1.5626	2.6131	2.9126	3.7159	2.1357	2.1320	1.1071	1.1038	2.1998	2.1964	2.3752
C3	2.5258	1.5626		1.5560	2.4876	2.4804	3.4177	2.8799	2.1970	2.1975	1.1029	1.1082	2.4397
C4	3.0949	2.6131	1.5560		1.3983	1.2546	3.9033	3.6187	3.5538	2.8238	2.1597	2.1726	1.9912
O5	2.7034	2.9126	2.4876	1.3983		2.3195	3.3477	3.2878	3.9888	3.0553	3.3671	2.9296	1.0167
O6	4.3442	3.7159	2.4804	1.2546	2.3195		5.1253	4.8558	4.5657	3.7809	2.6060	3.0240	3.1441
H7	1.0250	2.1357	3.4177	3.9033	3.3477	5.1253		1.6773	2.6342	2.3504	4.2819	3.7513	2.3907
H8	1.0262	2.1320	2.8799	3.6187	3.2878	4.8558	1.6773		2.4590	2.9905	3.8441	2.6995	2.3712
H9	2.1897	1.1071	2.1970	3.5538	3.9888	4.5657	2.6342	2.4590		1.7914	2.4892	2.5654	3.4171
H10	2.1229	1.1038	2.1975	2.8238	3.0553	3.7809	2.3504	2.9905	1.7914		2.5758	3.1068	2.6563
H11	3.4817	2.1998	1.1029	2.1597	3.3671	2.6060	4.2819	3.8441	2.4892	2.5758		1.7865	3.4649
H12	2.7520	2.1964	1.1082	2.1726	2.9296	3.0240	3.7513	2.6995	2.5654	3.1068	1.7865		2.7910
H13	1.7662	2.3752	2.4397	1.9912	1.0167	3.1441	2.3907	2.3712	3.4171	2.6563	3.4649	2.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.097	N1	C2	H9	112.042
N1	C2	H10	107.014	C2	N1	H7	112.744
C2	N1	H8	112.351	C2	C3	C4	113.842
C2	C3	H11	110.038	C2	C3	H12	109.472
C3	C2	H9	109.576	C3	C2	H10	109.807
C3	C4	O5	114.605	C3	C4	O6	123.549
C4	C3	H11	107.404	C4	C3	H12	108.094
C4	O5	H13	110.078	O5	C4	O6	121.839
H7	N1	H8	109.716	H9	C2	H10	108.241
H11	C3	H12	107.795

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

using model chemistry: MP2/LANL2DZ

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

using model chemistry: MP2/LANL2DZ

States and conformations

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