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	hartrees
Energy at 0K	-323.653402
Energy at 298.15K	-323.663266
Nuclear repulsion energy	247.477423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3485	12.96
2	A	3536	3395	1.93
3	A	3183	3056	876.47
4	A	3145	3020	4.96
5	A	3104	2980	18.69
6	A	3050	2928	6.15
7	A	3033	2912	68.91
8	A	1848	1774	463.63
9	A	1658	1592	38.79
10	A	1516	1455	28.95
11	A	1499	1439	237.16
12	A	1462	1403	10.41
13	A	1415	1358	11.03
14	A	1368	1313	11.58
15	A	1313	1260	5.64
16	A	1298	1246	31.12
17	A	1254	1204	66.98
18	A	1148	1103	6.73
19	A	1087	1044	7.41
20	A	1037	995	71.91
21	A	1016	976	48.20
22	A	963	925	2.35
23	A	918	881	33.44
24	A	872	837	46.18
25	A	817	785	21.98
26	A	694	667	10.08
27	A	574	551	2.51
28	A	493	473	9.62
29	A	413	397	12.92
30	A	339	326	6.35
31	A	286	274	10.77
32	A	202	194	5.61
33	A	89	85	0.55

Atom	x (Å)	y (Å)	z (Å)
N1	1.896	0.580	0.139
C2	1.369	-0.703	-0.354
C3	0.009	-1.000	0.284
C4	-1.081	0.039	0.021
O5	-0.670	1.311	-0.050
O6	-2.247	-0.264	-0.087
H7	2.660	0.920	-0.436
H8	2.243	0.496	1.091
H9	2.052	-1.544	-0.170
H10	1.253	-0.614	-1.439
H11	-0.373	-1.963	-0.063
H12	0.122	-1.084	1.375
H13	0.324	1.332	0.050

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4723	2.4652	3.0276	2.6740	4.2341	1.0148	1.0163	2.1521	2.0816	3.4141	2.7281	1.7444
C2	1.4723		1.5306	2.5867	2.8813	3.6520	2.0750	2.0710	1.0987	1.0955	2.1691	2.1649	2.3224
C3	2.4652	1.5306		1.5294	2.4322	2.4025	3.3508	2.8070	2.1613	2.1600	1.0926	1.0994	2.3650
C4	3.0276	2.5867	1.5294		1.3385	1.2101	3.8697	3.5215	3.5148	2.8295	2.1255	2.1310	1.9092
O5	2.6740	2.8813	2.4322	1.3385		2.2298	3.3741	3.2325	3.9456	3.0548	3.2875	2.8973	0.9988
O6	4.2341	3.6520	2.4025	1.2101	2.2298		5.0595	4.7041	4.4858	3.7682	2.5297	2.9022	3.0294
H7	1.0148	2.0750	3.3508	3.8697	3.3741	5.0595		1.6382	2.5511	2.3106	4.2005	3.7058	2.4208
H8	1.0163	2.0710	2.8070	3.5215	3.2325	4.7041	1.6382		2.4056	2.9353	3.7713	2.6603	2.3377
H9	2.1521	1.0987	2.1613	3.5148	3.9456	4.4858	2.5511	2.4056		1.7646	2.4627	2.5138	3.3617
H10	2.0816	1.0955	2.1600	2.8295	3.0548	3.7682	2.3106	2.9353	1.7646		2.5209	3.0689	2.6205
H11	3.4141	2.1691	1.0926	2.1255	3.2875	2.5297	4.2005	3.7713	2.4627	2.5209		1.7564	3.3697
H12	2.7281	2.1649	1.0994	2.1310	2.8973	2.9022	3.7058	2.6603	2.5138	3.0689	1.7564		2.7630
H13	1.7444	2.3224	2.3650	1.9092	0.9988	3.0294	2.4208	2.3377	3.3617	2.6205	3.3697	2.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.348	N1	C2	H9	112.856
N1	C2	H10	107.421	C2	N1	H7	111.773
C2	N1	H8	111.335	C2	C3	C4	115.418
C2	C3	H11	110.453	C2	C3	H12	109.711
C3	C2	H9	109.474	C3	C2	H10	109.562
C3	C4	O5	115.850	C3	C4	O6	122.140
C4	C3	H11	107.145	C4	C3	H12	107.184
C4	O5	H13	108.671	O5	C4	O6	121.992
H7	N1	H8	107.527	H9	C2	H10	107.072
H11	C3	H12	106.507

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

using model chemistry: B3PW91/6-31+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	-0.755
2	C	-0.235
3	C	-0.280
4	C	0.358
5	O	-0.440
6	O	-0.453
7	H	0.320
8	H	0.321
9	H	0.165
10	H	0.183
11	H	0.202
12	H	0.192
13	H	0.422

	x	y	z	Total
	6.834	-1.394	0.591	7.000
CHELPG
AIM
ESP

	x	y	z
x	9.236	0.368	0.129
y	0.368	7.531	-0.032
z	0.129	-0.032	6.019

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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