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	hartrees
Energy at 0K	-323.680483
Energy at 298.15K	-323.690343
Nuclear repulsion energy	247.430355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3474	9.23
2	A	3511	3387	1.48
3	A	3188	3075	810.85
4	A	3139	3028	6.44
5	A	3098	2988	18.62
6	A	3044	2936	6.03
7	A	3028	2920	64.16
8	A	1831	1766	443.10
9	A	1633	1575	28.56
10	A	1499	1446	184.04
11	A	1488	1436	48.56
12	A	1435	1384	8.60
13	A	1400	1351	10.72
14	A	1355	1307	15.87
15	A	1301	1255	6.55
16	A	1283	1238	23.37
17	A	1245	1201	61.02
18	A	1139	1099	7.82
19	A	1088	1049	6.32
20	A	1019	983	24.65
21	A	1006	970	68.74
22	A	960	926	3.22
23	A	912	880	27.22
24	A	866	835	40.48
25	A	814	785	21.55
26	A	692	668	9.07
27	A	575	554	2.28
28	A	489	472	9.26
29	A	408	394	11.40
30	A	333	321	6.56
31	A	284	274	10.98
32	A	201	193	5.27
33	A	89	86	0.58

Atom	x (Å)	y (Å)	z (Å)
N1	1.901	0.579	0.140
C2	1.365	-0.699	-0.358
C3	0.011	-0.996	0.287
C4	-1.081	0.037	0.024
O5	-0.674	1.312	-0.051
O6	-2.246	-0.267	-0.088
H7	2.678	0.903	-0.429
H8	2.248	0.482	1.092
H9	2.048	-1.546	-0.183
H10	1.241	-0.602	-1.445
H11	-0.372	-1.964	-0.058
H12	0.127	-1.075	1.381
H13	0.318	1.330	0.050

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4724	2.4654	3.0335	2.6840	4.2386	1.0157	1.0174	2.1552	2.0846	3.4167	2.7246	1.7546
C2	1.4724		1.5294	2.5832	2.8803	3.6472	2.0715	2.0676	1.1022	1.0990	2.1699	2.1673	2.3189
C3	2.4654	1.5294		1.5264	2.4316	2.4011	3.3513	2.8005	2.1617	2.1606	1.0961	1.1029	2.3581
C4	3.0335	2.5832	1.5264		1.3407	1.2088	3.8838	3.5251	3.5130	2.8211	2.1247	2.1302	1.9047
O5	2.6840	2.8803	2.4316	1.3407		2.2285	3.3976	3.2456	3.9493	3.0455	3.2901	2.8964	0.9967
O6	4.2386	3.6472	2.4011	1.2088	2.2285		5.0721	4.7067	4.4815	3.7568	2.5286	2.9051	3.0230
H7	1.0157	2.0715	3.3513	3.8838	3.3976	5.0721		1.6348	2.5407	2.3155	4.2016	3.7003	2.4457
H8	1.0174	2.0676	2.8005	3.5251	3.2456	4.7067	1.6348		2.4043	2.9372	3.7647	2.6478	2.3519
H9	2.1552	1.1022	2.1617	3.5130	3.9493	4.4815	2.5407	2.4043		1.7709	2.4585	2.5213	3.3644
H10	2.0846	1.0990	2.1606	2.8211	3.0455	3.7568	2.3155	2.9372	1.7709		2.5256	3.0741	2.6113
H11	3.4167	2.1699	1.0961	2.1247	3.2901	2.5286	4.2016	3.7647	2.4585	2.5256		1.7633	3.3666
H12	2.7246	2.1673	1.1029	2.1302	2.8964	2.9051	3.7003	2.6478	2.5213	3.0741	1.7633		2.7549
H13	1.7546	2.3189	2.3581	1.9047	0.9967	3.0230	2.4457	2.3519	3.3644	2.6113	3.3666	2.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.415	N1	C2	H9	112.878
N1	C2	H10	107.435	C2	N1	H7	111.403
C2	N1	H8	110.962	C2	C3	C4	115.422
C2	C3	H11	110.389	C2	C3	H12	109.782
C3	C2	H9	109.381	C3	C2	H10	109.490
C3	C4	O5	115.861	C3	C4	O6	122.345
C4	C3	H11	107.085	C4	C3	H12	107.127
C4	O5	H13	108.250	O5	C4	O6	121.782
H7	N1	H8	107.049	H9	C2	H10	107.131
H11	C3	H12	106.622

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

using model chemistry: B3PW91/aug-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	-0.439
2	C	0.879
3	C	0.436
4	C	0.676
5	O	-0.494
6	O	-0.549
7	H	0.003
8	H	0.052
9	H	-0.210
10	H	-0.336
11	H	-0.175
12	H	-0.137
13	H	0.295

	x	y	z	Total
	6.574	-1.277	0.564	6.720
CHELPG
AIM
ESP

	x	y	z
x	9.811	0.323	0.110
y	0.323	8.134	-0.018
z	0.110	-0.018	6.541

<r²>	171.955
(<r²>)^1/2	13.113

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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