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	hartrees
Energy at 0K	-323.746679
Energy at 298.15K	-323.756491
HF Energy	-323.746679
Nuclear repulsion energy	246.670186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3555	3411	2.91
2	A	3466	3326	0.50
3	A	3139	3011	11.83
4	A	3104	2978	241.10
5	A	3101	2975	465.34
6	A	3040	2916	13.22
7	A	3024	2901	106.55
8	A	1850	1775	361.21
9	A	1695	1626	28.21
10	A	1547	1484	5.04
11	A	1512	1451	262.97
12	A	1501	1440	6.24
13	A	1430	1372	11.92
14	A	1377	1321	7.66
15	A	1328	1274	2.01
16	A	1303	1250	16.16
17	A	1250	1199	82.07
18	A	1152	1106	6.21
19	A	1075	1031	5.35
20	A	1036	994	9.66
21	A	1011	970	104.88
22	A	956	917	7.49
23	A	923	885	27.15
24	A	870	834	43.03
25	A	808	776	13.90
26	A	685	657	9.84
27	A	568	545	2.88
28	A	482	463	10.71
29	A	405	389	14.17
30	A	332	319	6.34
31	A	299	287	9.58
32	A	199	191	3.47
33	A	89	86	0.33

Atom	x (Å)	y (Å)	z (Å)
N1	-1.841	-0.580	0.129
C2	-1.338	0.715	-0.368
C3	0.002	1.020	0.311
C4	1.070	-0.042	0.029
O5	0.588	-1.296	-0.032
O6	2.243	0.217	-0.115
H7	-2.603	-0.927	-0.449
H8	-2.198	-0.486	1.079
H9	-2.033	1.556	-0.223
H10	-1.185	0.604	-1.447
H11	0.394	1.993	0.008
H12	-0.149	1.054	1.400
H13	-0.395	-1.260	0.076

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4750	2.4470	2.9616	2.5375	4.1679	1.0181	1.0192	2.1731	2.0770	3.4104	2.6735	1.5979
C2	1.4750		1.5332	2.5555	2.8049	3.6246	2.0741	2.0674	1.1007	1.0953	2.1858	2.1576	2.2326
C3	2.4470	1.5332		1.5322	2.4132	2.4183	3.3400	2.7742	2.1713	2.1612	1.0924	1.1000	2.3256
C4	2.9616	2.5555	1.5322		1.3445	1.2099	3.8086	3.4609	3.4996	2.7710	2.1444	2.1373	1.9058
O5	2.5375	2.8049	2.4132	1.3445		2.2434	3.2399	3.1071	3.8783	2.9583	3.2948	2.8495	0.9905
O6	4.1679	3.6246	2.4183	1.2099	2.2434		4.9907	4.6520	4.4823	3.6975	2.5664	2.9529	3.0296
H7	1.0181	2.0741	3.3400	3.8086	3.2399	4.9907		1.6415	2.5575	2.3130	4.2097	3.6563	2.2938
H8	1.0192	2.0674	2.7742	3.4609	3.1071	4.6520	1.6415		2.4269	2.9313	3.7433	2.5831	2.2028
H9	2.1731	1.1007	2.1713	3.4996	3.8783	4.4823	2.5575	2.4269		1.7679	2.4775	2.5365	3.2708
H10	2.0770	1.0953	2.1612	2.7710	2.9583	3.6975	2.3130	2.9313	1.7679		2.5572	3.0625	2.5325
H11	3.4104	2.1858	1.0924	2.1444	3.2948	2.5664	4.2097	3.7433	2.4775	2.5572		1.7649	3.3479
H12	2.6735	2.1576	1.1000	2.1373	2.8495	2.9529	3.6563	2.5831	2.5365	3.0625	1.7649		2.6774
H13	1.5979	2.2326	2.3256	1.9058	0.9905	3.0296	2.2938	2.2028	3.2708	2.5325	3.3479	2.6774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.851	N1	C2	H9	114.282
N1	C2	H10	106.891	C2	N1	H7	111.280
C2	N1	H8	110.637	C2	C3	C4	112.957
C2	C3	H11	111.613	C2	C3	H12	108.938
C3	C2	H9	109.962	C3	C2	H10	109.492
C3	C4	O5	113.891	C3	C4	O6	123.323
C4	C3	H11	108.417	C4	C3	H12	107.450
C4	O5	H13	108.464	O5	C4	O6	122.784
H7	N1	H8	107.361	H9	C2	H10	107.237
H11	C3	H12	107.227

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

using model chemistry: TPSSh/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	-0.785
2	C	-0.201
3	C	-0.418
4	C	0.603
5	O	-0.598
6	O	-0.469
7	H	0.339
8	H	0.333
9	H	0.167
10	H	0.191
11	H	0.201
12	H	0.184
13	H	0.452

	x	y	z	Total
	6.559	-1.249	0.590	6.703
CHELPG
AIM
ESP

	x	y	z
x	8.061	0.465	0.131
y	0.465	6.462	-0.020
z	0.131	-0.020	5.198

<r²>	171.979
(<r²>)^1/2	13.114

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

using model chemistry: TPSSh/6-31G*

States and conformations

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