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	hartrees
Energy at 0K	-323.661948
Energy at 298.15K	-323.671847
Nuclear repulsion energy	248.011465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3443	7.81
2	A	3538	3355	1.95
3	A	3216	3050	740.52
4	A	3170	3006	5.93
5	A	3128	2967	20.72
6	A	3070	2911	7.32
7	A	3054	2896	72.56
8	A	1901	1803	385.90
9	A	1700	1612	36.73
10	A	1547	1467	92.16
11	A	1535	1455	210.30
12	A	1494	1417	8.73
13	A	1441	1367	10.70
14	A	1391	1319	11.47
15	A	1337	1268	4.73
16	A	1322	1254	27.47
17	A	1278	1212	57.60
18	A	1166	1106	5.76
19	A	1107	1050	6.02
20	A	1044	990	11.58
21	A	1020	968	109.11
22	A	974	924	13.53
23	A	933	885	26.94
24	A	887	841	40.24
25	A	827	784	22.24
26	A	703	666	10.99
27	A	583	553	2.97
28	A	495	470	10.18
29	A	415	393	14.40
30	A	338	321	7.72
31	A	299	283	8.98
32	A	205	194	3.89
33	A	91	86	0.39

Atom	x (Å)	y (Å)	z (Å)
N1	1.895	0.576	0.144
C2	1.362	-0.695	-0.363
C3	0.013	-0.994	0.289
C4	-1.081	0.040	0.022
O5	-0.673	1.309	-0.052
O6	-2.240	-0.270	-0.086
H7	2.672	0.903	-0.421
H8	2.237	0.468	1.095
H9	2.045	-1.540	-0.207
H10	1.229	-0.585	-1.444
H11	-0.369	-1.959	-0.047
H12	0.141	-1.070	1.378
H13	0.319	1.332	0.053

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4682	2.4547	3.0256	2.6774	4.2272	1.0145	1.0159	2.1496	2.0768	3.4045	2.7028	1.7504
C2	1.4682		1.5276	2.5794	2.8721	3.6378	2.0664	2.0599	1.0982	1.0944	2.1672	2.1591	2.3169
C3	2.4547	1.5276		1.5289	2.4270	2.3969	3.3418	2.7805	2.1617	2.1565	1.0914	1.0987	2.3579
C4	3.0256	2.5794	1.5289		1.3344	1.2056	3.8754	3.5127	3.5101	2.8068	2.1235	2.1357	1.9047
O5	2.6774	2.8721	2.4270	1.3344		2.2250	3.3891	3.2387	3.9403	3.0236	3.2821	2.8921	0.9975
O6	4.2272	3.6378	2.3969	1.2056	2.2250		5.0612	4.6890	4.4718	3.7396	2.5213	2.9076	3.0225
H7	1.0145	2.0664	3.3418	3.8754	3.3891	5.0612		1.6351	2.5303	2.3110	4.1927	3.6780	2.4381
H8	1.0159	2.0599	2.7805	3.5127	3.2387	4.6890	1.6351		2.4001	2.9274	3.7402	2.6149	2.3475
H9	2.1496	1.0982	2.1617	3.5101	3.9403	4.4718	2.5303	2.4001		1.7631	2.4563	2.5214	3.3608
H10	2.0768	1.0944	2.1565	2.8068	3.0236	3.7396	2.3110	2.9274	1.7631		2.5293	3.0630	2.5974
H11	3.4045	2.1672	1.0914	2.1235	3.2821	2.5213	4.1927	3.7402	2.4563	2.5293		1.7555	3.3641
H12	2.7028	2.1591	1.0987	2.1357	2.8921	2.9076	3.6780	2.6149	2.5214	3.0630	1.7555		2.7486
H13	1.7504	2.3169	2.3579	1.9047	0.9975	3.0225	2.4381	2.3475	3.3608	2.5974	3.3641	2.7486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.033	N1	C2	H9	112.981
N1	C2	H10	107.378	C2	N1	H7	111.367
C2	N1	H8	110.721	C2	C3	C4	115.113
C2	C3	H11	110.579	C2	C3	H12	109.512
C3	C2	H9	109.742	C3	C2	H10	109.553
C3	C4	O5	115.735	C3	C4	O6	122.008
C4	C3	H11	107.084	C4	C3	H12	107.611
C4	O5	H13	108.668	O5	C4	O6	122.240
H7	N1	H8	107.280	H9	C2	H10	107.042
H11	C3	H12	106.555

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

using model chemistry: mPW1PW91/6-31G*

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	-0.810
2	C	-0.225
3	C	-0.453
4	C	0.614
5	O	-0.611
6	O	-0.473
7	H	0.352
8	H	0.345
9	H	0.180
10	H	0.202
11	H	0.215
12	H	0.199
13	H	0.466

	x	y	z	Total
	6.622	-1.243	0.602	6.764
CHELPG
AIM
ESP

	x	y	z
x	7.803	0.448	0.117
y	0.448	6.288	-0.016
z	0.117	-0.016	5.107

<r²>	170.472
(<r²>)^1/2	13.056

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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