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	hartrees
Energy at 0K	-321.630422
Energy at 298.15K	-321.640513
HF Energy	-321.630422
Nuclear repulsion energy	247.633677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3421	11.35
2	A	3451	3324	4.05
3	A	3173	3056	3.41
4	A	3139	3024	12.60
5	A	3072	2959	10.77
6	A	3067	2955	26.02
7	A	2462	2372	1026.76
8	A	1837	1770	469.39
9	A	1707	1644	42.47
10	A	1622	1563	235.22
11	A	1555	1498	9.10
12	A	1515	1460	11.11
13	A	1428	1376	11.10
14	A	1383	1332	7.84
15	A	1342	1293	8.04
16	A	1310	1262	20.96
17	A	1253	1207	112.00
18	A	1245	1199	117.90
19	A	1173	1130	21.44
20	A	1077	1038	6.63
21	A	1024	987	22.80
22	A	966	931	6.29
23	A	931	897	37.77
24	A	867	835	49.80
25	A	807	777	17.22
26	A	704	679	14.46
27	A	583	562	4.96
28	A	499	480	12.49
29	A	440	423	9.99
30	A	387	372	13.64
31	A	350	337	7.05
32	A	211	204	4.97
33	A	92	88	0.45

Atom	x (Å)	y (Å)	z (Å)
N1	1.712	0.563	0.145
C2	1.261	-0.747	-0.387
C3	-0.050	-1.065	0.315
C4	-1.029	0.061	0.028
O5	-0.380	1.246	-0.032
O6	-2.228	-0.087	-0.115
H7	2.429	1.004	-0.436
H8	2.057	0.490	1.106
H9	1.972	-1.580	-0.278
H10	1.073	-0.611	-1.458
H11	-0.481	-2.025	0.023
H12	0.122	-1.092	1.401
H13	0.612	1.109	0.072

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4851	2.4058	2.7891	2.2078	4.0022	1.0225	1.0239	2.2004	2.0873	3.3949	2.6164	1.2302
C2	1.4851		1.5207	2.4629	2.6058	3.5612	2.1059	2.0967	1.1006	1.0949	2.1988	2.1480	2.0196
C3	2.4058	1.5207		1.5195	2.3605	2.4263	3.3156	2.7360	2.1688	2.1472	1.0917	1.1002	2.2863
C4	2.7891	2.4629	1.5195		1.3523	1.2170	3.6140	3.2970	3.4334	2.6600	2.1565	2.1309	1.9477
O5	2.2078	2.6058	2.3605	1.3523		2.2802	2.8483	2.7943	3.6847	2.7554	3.2729	2.7880	1.0069
O6	4.0022	3.5612	2.4263	1.2170	2.2802		4.7943	4.4932	4.4604	3.6025	2.6129	2.9722	3.0877
H7	1.0225	2.1059	3.3156	3.6140	2.8483	4.7943		1.6675	2.6292	2.3434	4.2255	3.6179	1.8898
H8	1.0239	2.0967	2.7360	3.2970	2.7943	4.4932	1.6675		2.4919	2.9587	3.7338	2.5164	1.8817
H9	2.2004	1.1006	2.1688	3.4334	3.6847	4.4604	2.6292	2.4919		1.7712	2.5108	2.5453	3.0340
H10	2.0873	1.0949	2.1472	2.6600	2.7554	3.6025	2.3434	2.9587	1.7712		2.5704	3.0510	2.3483
H11	3.3949	2.1988	1.0917	2.1565	3.2729	2.6129	4.2255	3.7338	2.5108	2.5704		1.7705	3.3199
H12	2.6164	2.1480	1.1002	2.1309	2.7880	2.9722	3.6179	2.5164	2.5453	3.0510	1.7705		2.6174
H13	1.2302	2.0196	2.2863	1.9477	1.0069	3.0877	1.8898	1.8817	3.0340	2.3483	3.3199	2.6174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.331	N1	C2	H9	115.843
N1	C2	H10	107.031	C2	N1	H7	112.940
C2	N1	H8	112.067	C2	C3	C4	108.215
C2	C3	H11	113.623	C2	C3	H12	109.028
C3	C2	H9	110.642	C3	C2	H10	109.270
C3	C4	O5	110.426	C3	C4	O6	124.537
C4	C3	H11	110.279	C4	C3	H12	107.786
C4	O5	H13	110.440	O5	C4	O6	125.034
H7	N1	H8	109.146	H9	C2	H10	107.550
H11	C3	H12	107.753

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

using model chemistry: HSEh1PBE/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	-0.736
2	C	-0.311
3	C	-0.567
4	C	0.680
5	O	-0.617
6	O	-0.505
7	H	0.326
8	H	0.321
9	H	0.232
10	H	0.260
11	H	0.261
12	H	0.246
13	H	0.408

	x	y	z	Total
	7.369	-1.575	0.629	7.561
CHELPG
AIM
ESP

	x	y	z
x	7.279	0.571	0.123
y	0.571	5.642	-0.053
z	0.123	-0.053	4.538

<r²>	168.820
(<r²>)^1/2	12.993

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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