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	hartrees
Energy at 0K	-323.549391
Energy at 298.15K	-323.559144
HF Energy	-323.549391
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3439	2.40
2	A	3413	3346	0.24
3	A	3084	3023	12.39
4	A	3043	2984	33.22
5	A	3012	2953	644.02
6	A	2982	2923	14.14
7	A	2958	2900	167.29
8	A	1814	1779	346.36
9	A	1662	1629	26.46
10	A	1513	1483	67.22
11	A	1502	1472	164.03
12	A	1464	1435	5.69
13	A	1402	1375	12.69
14	A	1346	1320	8.16
15	A	1303	1277	1.49
16	A	1275	1250	12.40
17	A	1216	1193	96.80
18	A	1134	1112	7.84
19	A	1054	1033	6.08
20	A	1019	999	11.09
21	A	1001	982	92.81
22	A	940	922	2.78
23	A	907	889	25.69
24	A	850	834	48.93
25	A	793	777	13.40
26	A	677	664	9.86
27	A	560	549	2.39
28	A	483	474	10.07
29	A	406	398	12.34
30	A	332	325	7.74
31	A	295	289	9.97
32	A	200	196	3.85
33	A	84	83	0.30

Atom	x (Å)	y (Å)	z (Å)
N1	1.903	0.584	0.140
C2	1.371	-0.703	-0.367
C3	0.017	-1.003	0.297
C4	-1.088	0.038	0.023
O5	-0.676	1.323	-0.048
O6	-2.258	-0.274	-0.092
H7	2.693	0.901	-0.424
H8	2.245	0.472	1.097
H9	2.064	-1.548	-0.208
H10	1.233	-0.592	-1.452
H11	-0.363	-1.977	-0.033
H12	0.154	-1.069	1.391
H13	0.328	1.335	0.055

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4826	2.4701	3.0435	2.6900	4.2554	1.0209	1.0223	2.1668	2.0901	3.4244	2.7129	1.7470
C2	1.4826		1.5374	2.5981	2.8980	3.6644	2.0794	2.0706	1.1043	1.0997	2.1773	2.1691	2.3281
C3	2.4701	1.5374		1.5426	2.4514	2.4201	3.3622	2.7891	2.1776	2.1699	1.0967	1.1043	2.3710
C4	3.0435	2.5981	1.5426		1.3516	1.2161	3.9042	3.5292	3.5363	2.8224	2.1420	2.1538	1.9213
O5	2.6900	2.8980	2.4514	1.3516		2.2487	3.4161	3.2517	3.9722	3.0474	3.3148	2.9129	1.0100
O6	4.2554	3.6644	2.4201	1.2161	2.2487		5.0992	4.7172	4.5069	3.7604	2.5477	2.9407	3.0500
H7	1.0209	2.0794	3.3622	3.9042	3.4161	5.0992		1.6428	2.5382	2.3272	4.2159	3.6911	2.4512
H8	1.0223	2.0706	2.7891	3.5292	3.2517	4.7172	1.6428		2.4116	2.9418	3.7520	2.6146	2.3467
H9	2.1668	1.1043	2.1776	3.5363	3.9722	4.5069	2.5382	2.4116		1.7753	2.4706	2.5363	3.3757
H10	2.0901	1.0997	2.1699	2.8224	3.0474	3.7604	2.3272	2.9418	1.7753		2.5456	3.0784	2.6089
H11	3.4244	2.1773	1.0967	2.1420	3.3148	2.5477	4.2159	3.7520	2.4706	2.5456		1.7660	3.3847
H12	2.7129	2.1691	1.1043	2.1538	2.9129	2.9407	3.6911	2.6146	2.5363	3.0784	1.7660		2.7564
H13	1.7470	2.3281	2.3710	1.9213	1.0100	3.0500	2.4512	2.3467	3.3757	2.6089	3.3847	2.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.393	N1	C2	H9	114.670
N1	C2	H10	105.906	C2	N1	H7	110.896
C2	N1	H8	110.660	C2	C3	C4	113.685
C2	C3	H11	110.492	C2	C3	H12	109.962
C3	C2	H9	110.148	C3	C2	H10	109.398
C3	C4	O5	114.814	C3	C4	O6	122.884
C4	C3	H11	108.536	C4	C3	H12	107.042
C4	O5	H13	108.208	O5	C4	O6	122.224
H7	N1	H8	107.168	H9	C2	H10	107.127
H11	C3	H12	106.843

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

using model chemistry: B97D3/6-31G*

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	-0.752
2	C	-0.178
3	C	-0.387
4	C	0.568
5	O	-0.574
6	O	-0.448
7	H	0.329
8	H	0.323
9	H	0.153
10	H	0.177
11	H	0.185
12	H	0.170
13	H	0.436

	x	y	z	Total
	6.496	-1.187	0.597	6.631
CHELPG
AIM
ESP

	x	y	z
x	8.220	0.442	0.124
y	0.442	6.585	-0.020
z	0.124	-0.020	5.247

<r²>	172.640
(<r²>)^1/2	13.139

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

using model chemistry: B97D3/6-31G*

States and conformations

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