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	hartrees
Energy at 0K	-321.882880
Energy at 298.15K	-321.892957
Nuclear repulsion energy	247.641516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3381	11.95
2	A	3461	3286	4.47
3	A	3178	3017	3.58
4	A	3145	2987	12.71
5	A	3078	2922	10.26
6	A	3073	2918	26.68
7	A	2472	2347	1038.39
8	A	1837	1745	470.65
9	A	1710	1624	42.61
10	A	1624	1542	235.41
11	A	1560	1481	9.73
12	A	1520	1443	10.97
13	A	1431	1359	10.92
14	A	1386	1316	7.60
15	A	1344	1276	8.26
16	A	1313	1246	19.87
17	A	1257	1194	113.35
18	A	1245	1183	120.31
19	A	1175	1116	21.60
20	A	1077	1022	7.32
21	A	1025	973	22.85
22	A	967	919	7.18
23	A	931	884	38.42
24	A	867	824	49.44
25	A	807	766	16.67
26	A	704	669	14.65
27	A	583	554	5.09
28	A	499	473	12.45
29	A	440	418	10.11
30	A	388	368	13.85
31	A	351	333	6.89
32	A	211	201	4.96
33	A	91	87	0.44

Atom	x (Å)	y (Å)	z (Å)
N1	1.858	0.568	0.154
C2	1.333	-0.730	-0.376
C3	-0.013	-1.031	0.294
C4	-1.072	0.057	0.022
O5	-0.573	1.305	-0.057
O6	-2.262	-0.207	-0.083
H7	2.600	0.962	-0.428
H8	2.179	0.481	1.122
H9	2.038	-1.555	-0.223
H10	1.184	-0.598	-1.451
H11	-0.420	-1.978	-0.061
H12	0.128	-1.114	1.381
H13	0.478	1.263	0.065

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4974	2.4651	2.9774	2.5492	4.1991	1.0215	1.0231	2.1636	2.0958	3.4238	2.7069	1.5480
C2	1.4974		1.5331	2.5611	2.8059	3.6438	2.1141	2.1040	1.0961	1.0935	2.1750	2.1646	2.2125
C3	2.4651	1.5331		1.5423	2.4271	2.4243	3.3641	2.7882	2.1787	2.1602	1.0911	1.0988	2.3562
C4	2.9774	2.5611	1.5423		1.3460	1.2234	3.8082	3.4580	3.5111	2.7725	2.1389	2.1583	1.9637
O5	2.5492	2.8059	2.4271	1.3460		2.2669	3.2129	3.1050	3.8757	2.9412	3.2868	2.8997	1.0586
O6	4.1991	3.6438	2.4243	1.2234	2.2669		5.0120	4.6525	4.5077	3.7275	2.5551	2.9457	3.1123
H7	1.0215	2.1141	3.3641	3.8082	3.2129	5.0120		1.6761	2.5867	2.3420	4.2307	3.6998	2.1994
H8	1.0231	2.1040	2.7882	3.4580	3.1050	4.6525	1.6761		2.4439	2.9624	3.7688	2.6109	2.1499
H9	2.1636	1.0961	2.1787	3.5111	3.8757	4.5077	2.5867	2.4439		1.7763	2.4993	2.5321	3.2333
H10	2.0958	1.0935	2.1602	2.7725	2.9412	3.7275	2.3420	2.9624	1.7763		2.5321	3.0663	2.5017
H11	3.4238	2.1750	1.0911	2.1389	3.2868	2.5551	4.2307	3.7688	2.4993	2.5321		1.7683	3.3654
H12	2.7069	2.1646	1.0988	2.1583	2.8997	2.9457	3.6998	2.6109	2.5321	3.0663	1.7683		2.7388
H13	1.5480	2.2125	2.3562	1.9637	1.0586	3.1123	2.1994	2.1499	3.2333	2.5017	3.3654	2.7388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.860	N1	C2	H9	112.146
N1	C2	H10	106.944	C2	N1	H7	112.763
C2	N1	H8	111.798	C2	C3	C4	112.766
C2	C3	H11	110.832	C2	C3	H12	109.552
C3	C2	H9	110.828	C3	C2	H10	109.525
C3	C4	O5	114.177	C3	C4	O6	122.038
C4	C3	H11	107.388	C4	C3	H12	108.439
C4	O5	H13	108.914	O5	C4	O6	123.769
H7	N1	H8	110.127	H9	C2	H10	108.438
H11	C3	H12	107.700

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

using model chemistry: mPW1PW91/3-21G*

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	-0.742
2	C	-0.312
3	C	-0.569
4	C	0.685
5	O	-0.621
6	O	-0.509
7	H	0.328
8	H	0.322
9	H	0.234
10	H	0.261
11	H	0.263
12	H	0.248
13	H	0.411

	x	y	z	Total
	7.390	-1.601	0.629	7.587
CHELPG
AIM
ESP

	x	y	z
x	7.261	0.569	0.122
y	0.569	5.630	-0.053
z	0.122	-0.053	4.524

<r²>	168.785
(<r²>)^1/2	12.992

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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