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	hartrees
Energy at 0K	-323.626010
Energy at 298.15K	-323.635840
Nuclear repulsion energy	248.146221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3471	7.61
2	A	3542	3382	1.23
3	A	3282	3134	716.15
4	A	3160	3018	5.64
5	A	3113	2972	20.35
6	A	3060	2922	6.24
7	A	3037	2900	64.15
8	A	1894	1808	377.38
9	A	1658	1583	33.66
10	A	1520	1451	27.37
11	A	1501	1434	277.10
12	A	1466	1399	9.00
13	A	1420	1356	10.14
14	A	1371	1309	10.77
15	A	1317	1257	9.65
16	A	1304	1245	23.18
17	A	1262	1205	44.69
18	A	1147	1095	5.70
19	A	1097	1047	5.81
20	A	1026	980	9.09
21	A	996	951	95.34
22	A	962	919	22.17
23	A	917	875	20.21
24	A	876	836	39.62
25	A	818	781	26.66
26	A	694	663	10.25
27	A	578	551	2.72
28	A	486	464	10.09
29	A	409	391	14.37
30	A	332	317	6.67
31	A	284	272	8.84
32	A	198	189	4.23
33	A	88	84	0.43

Atom	x (Å)	y (Å)	z (Å)
N1	1.902	0.569	0.153
C2	1.356	-0.688	-0.372
C3	0.014	-0.990	0.288
C4	-1.081	0.040	0.024
O5	-0.673	1.308	-0.058
O6	-2.241	-0.271	-0.080
H7	2.681	0.895	-0.407
H8	2.243	0.443	1.100
H9	2.034	-1.541	-0.239
H10	1.213	-0.560	-1.448
H11	-0.370	-1.955	-0.043
H12	0.148	-1.062	1.375
H13	0.312	1.332	0.056

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4669	2.4517	3.0323	2.6879	4.2340	1.0132	1.0147	2.1497	2.0765	3.4012	2.6889	1.7662
C2	1.4669		1.5256	2.5743	2.8640	3.6334	2.0643	2.0571	1.0973	1.0937	2.1664	2.1566	2.3134
C3	2.4517	1.5256		1.5264	2.4236	2.3959	3.3386	2.7711	2.1584	2.1534	1.0901	1.0974	2.3519
C4	3.0323	2.5743	1.5264		1.3346	1.2058	3.8819	3.5170	3.5027	2.7911	2.1186	2.1332	1.9000
O5	2.6879	2.8640	2.4236	1.3346		2.2253	3.3977	3.2553	3.9342	2.9965	3.2769	2.8894	0.9924
O6	4.2340	3.6334	2.3959	1.2058	2.2253		5.0690	4.6917	4.4624	3.7266	2.5175	2.9074	3.0177
H7	1.0132	2.0643	3.3386	3.8819	3.3977	5.0690		1.6334	2.5261	2.3142	4.1906	3.6636	2.4528
H8	1.0147	2.0571	2.7711	3.5170	3.2553	4.6917	1.6334		2.4027	2.9260	3.7261	2.5942	2.3683
H9	2.1497	1.0973	2.1584	3.5027	3.9342	4.4624	2.5261	2.4027		1.7605	2.4468	2.5275	3.3619
H10	2.0765	1.0937	2.1534	2.7911	2.9965	3.7266	2.3142	2.9260	1.7605		2.5351	3.0590	2.5790
H11	3.4012	2.1664	1.0901	2.1186	3.2769	2.5175	4.1906	3.7261	2.4468	2.5351		1.7537	3.3578
H12	2.6889	2.1566	1.0974	2.1332	2.8894	2.9074	3.6636	2.5942	2.5275	3.0590	1.7537		2.7382
H13	1.7662	2.3134	2.3519	1.9000	0.9924	3.0177	2.4528	2.3683	3.3619	2.5790	3.3578	2.7382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.006	N1	C2	H9	113.143
N1	C2	H10	107.478	C2	N1	H7	111.364
C2	N1	H8	110.654	C2	C3	C4	115.019
C2	C3	H11	110.730	C2	C3	H12	109.525
C3	C2	H9	109.673	C3	C2	H10	109.490
C3	C4	O5	115.634	C3	C4	O6	122.111
C4	C3	H11	106.948	C4	C3	H12	107.657
C4	O5	H13	108.579	O5	C4	O6	122.244
H7	N1	H8	107.310	H9	C2	H10	106.935
H11	C3	H12	106.580

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

using model chemistry: B1B95/6-31G**

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	-0.666
2	C	-0.131
3	C	-0.331
4	C	0.583
5	O	-0.507
6	O	-0.462
7	H	0.280
8	H	0.276
9	H	0.128
10	H	0.154
11	H	0.163
12	H	0.150
13	H	0.363

	x	y	z	Total
	6.491	-1.192	0.590	6.626
CHELPG
AIM
ESP

	x	y	z
x	7.934	0.466	0.114
y	0.466	6.377	-0.018
z	0.114	-0.018	5.196

<r²>	170.375
(<r²>)^1/2	13.053

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

using model chemistry: B1B95/6-31G**

States and conformations

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