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	hartrees
Energy at 0K	-323.778551
Energy at 298.15K	-323.788367
HF Energy	-323.778551
Nuclear repulsion energy	246.664224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3450	7.82
2	A	3493	3362	0.67
3	A	3135	3017	9.02
4	A	3110	2993	831.24
5	A	3099	2983	23.33
6	A	3040	2926	10.62
7	A	3026	2913	89.68
8	A	1815	1747	447.43
9	A	1666	1603	32.71
10	A	1529	1471	3.82
11	A	1486	1430	236.49
12	A	1479	1424	11.77
13	A	1415	1362	11.98
14	A	1366	1314	8.63
15	A	1313	1264	3.17
16	A	1291	1242	20.01
17	A	1238	1191	88.03
18	A	1143	1100	7.26
19	A	1066	1026	9.30
20	A	1033	994	61.65
21	A	1016	977	52.32
22	A	953	917	1.83
23	A	915	881	32.79
24	A	863	831	46.82
25	A	806	776	13.89
26	A	683	657	9.27
27	A	564	543	2.53
28	A	483	465	10.22
29	A	407	392	12.95
30	A	335	322	5.25
31	A	289	278	11.20
32	A	199	191	4.86
33	A	88	85	0.50

Atom	x (Å)	y (Å)	z (Å)
N1	1.856	0.579	0.125
C2	1.344	-0.716	-0.366
C3	0.001	-1.016	0.313
C4	-1.072	0.040	0.031
O5	-0.608	1.301	-0.032
O6	-2.244	-0.229	-0.117
H7	2.615	0.930	-0.454
H8	2.208	0.500	1.077
H9	2.034	-1.558	-0.212
H10	1.193	-0.613	-1.446
H11	-0.390	-1.989	0.011
H12	0.148	-1.047	1.401
H13	0.374	1.293	0.076

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4766	2.4533	2.9789	2.5729	4.1856	1.0169	1.0182	2.1706	2.0803	3.4139	2.6817	1.6464
C2	1.4766		1.5340	2.5624	2.8270	3.6292	2.0814	2.0759	1.0993	1.0949	2.1841	2.1597	2.2748
C3	2.4533	1.5340		1.5317	2.4206	2.4174	3.3472	2.7842	2.1678	2.1620	1.0919	1.0991	2.3507
C4	2.9789	2.5624	1.5317		1.3454	1.2110	3.8235	3.4735	3.5011	2.7816	2.1410	2.1328	1.9138
O5	2.5729	2.8270	2.4206	1.3454		2.2410	3.2715	3.1311	3.8971	2.9846	3.2982	2.8535	0.9878
O6	4.1856	3.6292	2.4174	1.2110	2.2410		5.0060	4.6662	4.4802	3.7049	2.5599	2.9485	3.0337
H7	1.0169	2.0814	3.3472	3.8235	3.2715	5.0060		1.6418	2.5666	2.3207	4.2152	3.6657	2.3314
H8	1.0182	2.0759	2.7842	3.4735	3.1311	4.6662	1.6418		2.4348	2.9385	3.7529	2.5967	2.2351
H9	2.1706	1.0993	2.1678	3.5011	3.8971	4.4802	2.5666	2.4348		1.7669	2.4717	2.5336	3.3119
H10	2.0803	1.0949	2.1620	2.7816	2.9846	3.7049	2.3207	2.9385	1.7669		2.5539	3.0638	2.5733
H11	3.4139	2.1841	1.0919	2.1410	3.2982	2.5599	4.2152	3.7529	2.4717	2.5539		1.7637	3.3710
H12	2.6817	2.1597	1.0991	2.1328	2.8535	2.9485	3.6657	2.5967	2.5336	3.0638	1.7637		2.6990
H13	1.6464	2.2748	2.3507	1.9138	0.9878	3.0337	2.3314	2.2351	3.3119	2.5733	3.3710	2.6990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.133	N1	C2	H9	114.040
N1	C2	H10	107.058	C2	N1	H7	111.847
C2	N1	H8	111.294	C2	C3	C4	113.406
C2	C3	H11	111.450	C2	C3	H12	109.097
C3	C2	H9	109.711	C3	C2	H10	109.515
C3	C4	O5	114.408	C3	C4	O6	123.198
C4	C3	H11	108.219	C4	C3	H12	107.186
C4	O5	H13	109.260	O5	C4	O6	122.392
H7	N1	H8	107.558	H9	C2	H10	107.272
H11	C3	H12	107.218

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

using model chemistry: TPSSh/6-31+G**

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	-0.746
2	C	-0.231
3	C	-0.248
4	C	0.323
5	O	-0.427
6	O	-0.443
7	H	0.317
8	H	0.318
9	H	0.161
10	H	0.179
11	H	0.196
12	H	0.185
13	H	0.416

	x	y	z	Total
	6.797	-1.428	0.584	6.970
CHELPG
AIM
ESP

	x	y	z
x	9.480	0.374	0.141
y	0.374	7.717	-0.037
z	0.141	-0.037	6.113

<r²>	172.792
(<r²>)^1/2	13.145

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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