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	hartrees
Energy at 0K	-321.715309
Energy at 298.15K	-321.725399
Nuclear repulsion energy	247.669617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3491	14.54
2	A	3758	3393	0.60
3	A	3696	3337	492.73
4	A	3294	2974	7.49
5	A	3258	2942	27.98
6	A	3197	2886	16.34
7	A	3189	2880	48.76
8	A	1951	1761	410.37
9	A	1847	1667	67.38
10	A	1677	1514	3.29
11	A	1628	1470	10.91
12	A	1563	1412	18.73
13	A	1520	1372	204.16
14	A	1514	1367	214.51
15	A	1446	1305	6.47
16	A	1430	1291	1.96
17	A	1358	1226	84.28
18	A	1273	1149	13.63
19	A	1170	1057	17.95
20	A	1091	985	12.96
21	A	1055	953	27.78
22	A	984	888	94.94
23	A	958	865	166.56
24	A	912	823	130.68
25	A	876	791	52.38
26	A	753	680	15.38
27	A	613	554	7.26
28	A	531	479	9.72
29	A	422	381	16.06
30	A	347	313	5.94
31	A	292	264	4.67
32	A	212	192	7.22
33	A	87	78	0.84

Atom	x (Å)	y (Å)	z (Å)
N1	1.937	0.547	0.120
C2	1.345	-0.706	-0.368
C3	0.006	-0.984	0.324
C4	-1.077	0.034	0.029
O5	-0.682	1.316	-0.026
O6	-2.235	-0.276	-0.121
H7	2.608	0.959	-0.492
H8	2.283	0.505	1.057
H9	2.002	-1.557	-0.219
H10	1.192	-0.605	-1.435
H11	-0.376	-1.951	0.034
H12	0.155	-1.010	1.401
H13	0.272	1.438	0.071

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4693	2.4721	3.0587	2.7339	4.2593	0.9978	0.9992	2.1316	2.0735	3.4055	2.6908	1.8891
C2	1.4693		1.5322	2.5630	2.8836	3.6138	2.0936	2.0921	1.0855	1.0824	2.1617	2.1538	2.4370
C3	2.4721	1.5322		1.5151	2.4261	2.3923	3.3482	2.8169	2.1461	2.1552	1.0801	1.0874	2.4490
C4	3.0587	2.5630	1.5151		1.3429	1.2083	3.8353	3.5447	3.4743	2.7750	2.1052	2.1184	1.9474
O5	2.7339	2.8836	2.4261	1.3429		2.2261	3.3429	3.2590	3.9365	3.0315	3.2824	2.8542	0.9668
O6	4.2593	3.6138	2.3923	1.2083	2.2261		5.0121	4.7338	4.4274	3.6849	2.5075	2.9271	3.0429
H7	0.9978	2.0936	3.3482	3.8353	3.3429	5.0121		1.6467	2.6018	2.3105	4.2013	3.6716	2.4508
H8	0.9992	2.0921	2.8169	3.5447	3.2590	4.7338	1.6467		2.4405	2.9376	3.7613	2.6347	2.4259
H9	2.1316	1.0855	2.1461	3.4743	3.9365	4.4274	2.6018	2.4405		1.7439	2.4236	2.5171	3.4704
H10	2.0735	1.0824	2.1552	2.7750	3.0315	3.6849	2.3105	2.9376	1.7439		2.5357	3.0470	2.6994
H11	3.4055	2.1617	1.0801	2.1052	3.2824	2.5075	4.2013	3.7613	2.4236	2.5357		1.7428	3.4506
H12	2.6908	2.1538	1.0874	2.1184	2.8542	2.9271	3.6716	2.6347	2.5171	3.0470	1.7428		2.7880
H13	1.8891	2.4370	2.4490	1.9474	0.9668	3.0429	2.4508	2.4259	3.4704	2.6994	3.4506	2.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.883	N1	C2	H9	112.229
N1	C2	H10	107.741	C2	N1	H7	114.774
C2	N1	H8	114.546	C2	C3	C4	114.506
C2	C3	H11	110.486	C2	C3	H12	109.435
C3	C2	H9	108.944	C3	C2	H10	109.837
C3	C4	O5	116.050	C3	C4	O6	122.508
C4	C3	H11	107.235	C4	C3	H12	107.844
C4	O5	H13	113.951	O5	C4	O6	121.425
H7	N1	H8	111.093	H9	C2	H10	107.116
H11	C3	H12	107.036

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

using model chemistry: HF/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	-0.909
2	C	-0.130
3	C	-0.420
4	C	0.775
5	O	-0.756
6	O	-0.545
7	H	0.352
8	H	0.344
9	H	0.177
10	H	0.196
11	H	0.221
12	H	0.202
13	H	0.493

	x	y	z	Total
	7.368	-1.701	0.721	7.596
CHELPG
AIM
ESP

	x	y	z
x	7.053	0.664	0.204
y	0.664	5.651	0.009
z	0.204	0.009	4.691

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-31G

States and conformations

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