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	hartrees
Energy at 0K	-323.272354
Energy at 298.15K	-323.282246
Nuclear repulsion energy	245.060518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3486	6.89
2	A	3421	3374	1.17
3	A	3079	3036	6.87
4	A	3048	3006	19.00
5	A	2977	2936	13.24
6	A	2970	2929	39.50
7	A	2465	2431	956.88
8	A	1726	1703	400.75
9	A	1658	1635	50.89
10	A	1523	1502	152.60
11	A	1501	1480	42.12
12	A	1465	1445	6.90
13	A	1387	1368	12.63
14	A	1337	1318	5.90
15	A	1291	1273	3.04
16	A	1261	1244	19.14
17	A	1198	1181	110.76
18	A	1172	1156	104.71
19	A	1130	1115	21.32
20	A	1058	1043	8.67
21	A	984	970	19.22
22	A	936	923	5.23
23	A	902	889	44.06
24	A	840	829	80.70
25	A	789	778	11.07
26	A	664	655	11.25
27	A	553	545	3.07
28	A	488	481	10.28
29	A	430	424	8.58
30	A	355	350	3.30
31	A	331	326	17.58
32	A	208	205	6.32
33	A	94	93	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	1.880	0.575	0.140
C2	1.361	-0.738	-0.352
C3	-0.011	-1.033	0.286
C4	-1.078	0.048	0.020
O5	-0.596	1.329	-0.048
O6	-2.287	-0.222	-0.089
H7	2.606	0.979	-0.459
H8	2.202	0.540	1.113
H9	2.064	-1.570	-0.155
H10	1.250	-0.651	-1.447
H11	-0.409	-1.990	-0.087
H12	0.102	-1.143	1.383
H13	0.454	1.298	0.052

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4954	2.4872	3.0074	2.5952	4.2488	1.0240	1.0260	2.1731	2.1017	3.4454	2.7678	1.6020
C2	1.4954		1.5416	2.5895	2.8622	3.6931	2.1241	2.1188	1.1070	1.1036	2.1835	2.1817	2.2655
C3	2.4872	1.5416		1.5420	2.4556	2.4442	3.3846	2.8388	2.1882	2.1765	1.1013	1.1092	2.3882
C4	3.0074	2.5895	1.5420		1.3696	1.2433	3.8300	3.4922	3.5385	2.8388	2.1485	2.1615	1.9768
O5	2.5952	2.8622	2.4556	1.3696		2.2947	3.2471	3.1302	3.9355	3.0464	3.3243	2.9404	1.0546
O6	4.2488	3.6931	2.4442	1.2433	2.2947		5.0517	4.7089	4.5548	3.8121	2.5793	2.9535	3.1367
H7	1.0240	2.1241	3.3846	3.8300	3.2471	5.0517		1.6819	2.6244	2.3395	4.2478	3.7641	2.2354
H8	1.0260	2.1188	2.8388	3.4922	3.1302	4.7089	1.6819		2.4659	2.9798	3.8286	2.7045	2.1810
H9	2.1731	1.1070	2.1882	3.5385	3.9355	4.5548	2.6244	2.4659		1.7825	2.5084	2.5288	3.2958
H10	2.1017	1.1036	2.1765	2.8388	3.0464	3.8121	2.3395	2.9798	1.7825		2.5279	3.0933	2.5845
H11	3.4454	2.1835	1.1013	2.1485	3.3243	2.5793	4.2478	3.8286	2.5084	2.5279		1.7725	3.4021
H12	2.7678	2.1817	1.1092	2.1615	2.9404	2.9535	3.7641	2.7045	2.5288	3.0933	1.7725		2.8024
H13	1.6020	2.2655	2.3882	1.9768	1.0546	3.1367	2.2354	2.1810	3.2958	2.5845	3.4021	2.8024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.950	N1	C2	H9	112.379
N1	C2	H10	106.965	C2	N1	H7	113.623
C2	N1	H8	113.028	C2	C3	C4	114.224
C2	C3	H11	110.301	C2	C3	H12	109.704
C3	C2	H9	110.337	C3	C2	H10	109.618
C3	C4	O5	114.866	C3	C4	O6	122.327
C4	C3	H11	107.569	C4	C3	H12	108.124
C4	O5	H13	108.566	O5	C4	O6	122.782
H7	N1	H8	110.260	H9	C2	H10	107.479
H11	C3	H12	106.612

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

using model chemistry: PBEPBE/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	-0.747
2	C	-0.196
3	C	-0.374
4	C	0.461
5	O	-0.541
6	O	-0.398
7	H	0.325
8	H	0.321
9	H	0.167
10	H	0.192
11	H	0.193
12	H	0.183
13	H	0.412

	x	y	z	Total
	7.446	-1.581	0.647	7.640
CHELPG
AIM
ESP

	x	y	z
x	8.228	0.574	0.142
y	0.574	6.498	-0.040
z	0.142	-0.040	5.026

<r²>	172.752
(<r²>)^1/2	13.144

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

using model chemistry: PBEPBE/6-31G

States and conformations

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