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	hartrees
Energy at 0K	-322.214990
Energy at 298.15K	-322.224911
HF Energy	-322.214990
Nuclear repulsion energy	249.938194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3478	19.70
2	A	3427	3388	6.20
3	A	3061	3026	1.28
4	A	3014	2980	10.49
5	A	2963	2929	2.44
6	A	2953	2919	31.34
7	A	2687	2656	1155.26
8	A	1815	1794	488.28
9	A	1577	1559	44.19
10	A	1514	1496	204.96
11	A	1440	1424	5.25
12	A	1386	1370	8.76
13	A	1364	1348	15.88
14	A	1318	1303	33.70
15	A	1269	1255	43.29
16	A	1258	1244	13.44
17	A	1223	1209	40.14
18	A	1134	1121	59.35
19	A	1114	1101	16.85
20	A	1075	1063	8.72
21	A	984	973	19.64
22	A	952	941	0.83
23	A	892	882	24.58
24	A	859	849	36.49
25	A	800	790	42.01
26	A	687	679	11.40
27	A	575	569	2.20
28	A	486	480	9.92
29	A	423	418	10.59
30	A	342	338	6.81
31	A	330	326	15.27
32	A	209	206	4.79
33	A	92	91	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	1.743	0.567	0.139
C2	1.284	-0.720	-0.370
C3	-0.028	-1.036	0.300
C4	-1.033	0.051	0.034
O5	-0.468	1.253	-0.037
O6	-2.209	-0.140	-0.110
H7	2.484	0.968	-0.435
H8	2.090	0.487	1.097
H9	1.993	-1.556	-0.238
H10	1.117	-0.596	-1.451
H11	-0.445	-2.002	-0.009
H12	0.127	-1.074	1.392
H13	0.517	1.136	0.065

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4579	2.3934	2.8256	2.3219	4.0225	1.0203	1.0219	2.1703	2.0663	3.3777	2.6215	1.3538
C2	1.4579		1.5066	2.4757	2.6603	3.5509	2.0725	2.0641	1.1040	1.1000	2.1832	2.1379	2.0551
C3	2.3934	1.5066		1.5043	2.3555	2.3939	3.2965	2.7278	2.1551	2.1372	1.0969	1.1036	2.2516
C4	2.8256	2.4757	1.5043		1.3305	1.2001	3.6655	3.3280	3.4375	2.6920	2.1359	2.1104	1.8926
O5	2.3219	2.6603	2.3555	1.3305		2.2311	2.9930	2.9011	3.7406	2.8163	3.2557	2.7947	0.9972
O6	4.0225	3.5509	2.3939	1.2001	2.2311		4.8336	4.5095	4.4367	3.6151	2.5671	2.9301	3.0151
H7	1.0203	2.0725	3.2965	3.6655	2.9930	4.8336		1.6536	2.5791	2.3122	4.1940	3.6149	2.0368
H8	1.0219	2.0641	2.7278	3.3280	2.9011	4.5095	1.6536		2.4429	2.9342	3.7214	2.5257	1.9904
H9	2.1703	1.1040	2.1551	3.4375	3.7406	4.4367	2.5791	2.4429		1.7774	2.4900	2.5249	3.0852
H10	2.0663	1.1000	2.1372	2.6920	2.8163	3.6151	2.3122	2.9342	1.7774		2.5493	3.0478	2.3780
H11	3.3777	2.1832	1.0969	2.1359	3.2557	2.5671	4.1940	3.7214	2.4900	2.5493		1.7750	3.2834
H12	2.6215	2.1379	1.1036	2.1104	2.7947	2.9301	3.6149	2.5257	2.5249	3.0478	1.7750		2.6073
H13	1.3538	2.0551	2.2516	1.8926	0.9972	3.0151	2.0368	1.9904	3.0852	2.3780	3.2834	2.6073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.665	N1	C2	H9	115.106
N1	C2	H10	106.926	C2	N1	H7	112.296
C2	N1	H8	111.475	C2	C3	C4	110.618
C2	C3	H11	113.037	C2	C3	H12	109.007
C3	C2	H9	110.329	C3	C2	H10	109.160
C3	C4	O5	112.235	C3	C4	O6	124.166
C4	C3	H11	109.395	C4	C3	H12	107.033
C4	O5	H13	107.933	O5	C4	O6	123.596
H7	N1	H8	108.130	H9	C2	H10	107.492
H11	C3	H12	107.528

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

using model chemistry: SVWN/TZVP

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	-0.535
2	C	-0.379
3	C	-0.442
4	C	0.211
5	O	-0.229
6	O	-0.279
7	H	0.272
8	H	0.261
9	H	0.197
10	H	0.221
11	H	0.214
12	H	0.207
13	H	0.281

	x	y	z	Total
	7.056	-1.355	0.607	7.211
CHELPG
AIM
ESP

	x	y	z
x	9.388	0.347	0.093
y	0.347	7.624	-0.042
z	0.093	-0.042	6.168

<r²>	167.868
(<r²>)^1/2	12.956

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

using model chemistry: SVWN/TZVP

States and conformations

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