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	hartrees
Energy at 0K	-322.000858
Energy at 298.15K	-322.010850
HF Energy	-322.000858
Nuclear repulsion energy	248.778769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3899	3527	449.03
2	A	3804	3441	10.94
3	A	3725	3370	7.15
4	A	3259	2948	12.68
5	A	3207	2901	33.73
6	A	3162	2861	10.50
7	A	3153	2852	56.39
8	A	2003	1812	519.40
9	A	1790	1620	36.70
10	A	1639	1483	2.74
11	A	1588	1436	16.00
12	A	1556	1408	305.85
13	A	1544	1396	75.76
14	A	1493	1351	11.56
15	A	1427	1291	3.80
16	A	1407	1273	4.58
17	A	1349	1221	56.47
18	A	1246	1127	6.77
19	A	1160	1049	13.96
20	A	1102	997	16.01
21	A	1046	946	14.88
22	A	982	889	46.30
23	A	938	848	70.16
24	A	892	807	28.77
25	A	852	771	66.14
26	A	765	692	18.41
27	A	622	563	6.56
28	A	522	472	10.18
29	A	412	373	15.15
30	A	332	301	10.87
31	A	267	242	3.19
32	A	198	179	5.22
33	A	82	75	1.89

Atom	x (Å)	y (Å)	z (Å)
N1	1.954	0.564	0.126
C2	1.358	-0.674	-0.371
C3	0.026	-0.959	0.319
C4	-1.092	0.030	0.028
O5	-0.748	1.304	-0.034
O6	-2.213	-0.312	-0.112
H7	2.708	0.867	-0.453
H8	2.311	0.451	1.051
H9	2.009	-1.532	-0.234
H10	1.200	-0.562	-1.436
H11	-0.340	-1.935	0.040
H12	0.170	-0.967	1.397
H13	0.193	1.410	0.069

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4606	2.4644	3.0939	2.8061	4.2645	0.9974	0.9987	2.1273	2.0682	3.3933	2.6729	1.9546
C2	1.4606		1.5272	2.5800	2.9085	3.5987	2.0496	2.0480	1.0854	1.0830	2.1550	2.1501	2.4273
C3	2.4644	1.5272		1.5204	2.4170	2.3701	3.3348	2.7828	2.1368	2.1490	1.0793	1.0870	2.3873
C4	3.0939	2.5800	1.5204		1.3207	1.1802	3.9203	3.5785	3.4814	2.7835	2.1037	2.1118	1.8856
O5	2.8061	2.9085	2.4170	1.3207		2.1818	3.5086	3.3567	3.9597	3.0403	3.2649	2.8367	0.9524
O6	4.2645	3.5987	2.3701	1.1802	2.1818		5.0712	4.7332	4.3959	3.6694	2.4831	2.8955	2.9635
H7	0.9974	2.0496	3.3348	3.9203	3.5086	5.0712		1.6105	2.5080	2.2984	4.1692	3.6370	2.6255
H8	0.9987	2.0480	2.7828	3.5785	3.3567	4.7332	1.6105		2.3820	2.9068	3.7069	2.5914	2.5247
H9	2.1273	1.0854	2.1368	3.4814	3.9597	4.3959	2.5080	2.3820		1.7431	2.3987	2.5221	3.4702
H10	2.0682	1.0830	2.1490	2.7835	3.0403	3.6694	2.2984	2.9068	1.7431		2.5371	3.0418	2.6777
H11	3.3933	2.1550	1.0793	2.1037	3.2649	2.4831	4.1692	3.7069	2.3987	2.5371		1.7425	3.3868
H12	2.6729	2.1501	1.0870	2.1118	2.8367	2.8955	3.6370	2.5914	2.5221	3.0418	1.7425		2.7227
H13	1.9546	2.4273	2.3873	1.8856	0.9524	2.9635	2.6255	2.5247	3.4702	2.6777	3.3868	2.7227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	111.125	N1	C2	H9	112.513
N1	C2	H10	107.876	C2	N1	H7	111.605
C2	N1	H8	111.377	C2	C3	C4	115.680
C2	C3	H11	110.356	C2	C3	H12	109.516
C3	C2	H9	108.559	C3	C2	H10	109.662
C3	C4	O5	116.407	C3	C4	O6	122.210
C4	C3	H11	106.810	C4	C3	H12	106.999
C4	O5	H13	111.063	O5	C4	O6	121.370
H7	N1	H8	107.576	H9	C2	H10	106.998
H11	C3	H12	107.093

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.413
2	C	-0.701
3	C	-0.234
4	C	1.375
5	O	-0.797
6	O	-1.276
7	H	0.023
8	H	0.148
9	H	0.448
10	H	0.628
11	H	0.362
12	H	0.428
13	H	0.009

	x	y	z	Total
	6.453	-1.170	0.624	6.588
CHELPG
AIM
ESP

	x	y	z
x	8.557	0.366	0.105
y	0.366	7.245	0.023
z	0.105	0.023	6.099

<r²>	172.436
(<r²>)^1/2	13.131

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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