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	hartrees
Energy at 0K	-322.184469
Energy at 298.15K	-322.194389
Nuclear repulsion energy	249.906879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3521	3484	17.52
2	A	3429	3394	5.00
3	A	3059	3028	1.88
4	A	3010	2979	12.39
5	A	2960	2929	3.48
6	A	2947	2917	30.58
7	A	2758	2730	1078.55
8	A	1834	1815	436.14
9	A	1575	1559	43.34
10	A	1521	1505	208.60
11	A	1438	1424	5.10
12	A	1384	1369	8.75
13	A	1359	1345	16.62
14	A	1315	1301	40.33
15	A	1267	1254	35.65
16	A	1254	1241	13.32
17	A	1220	1207	35.85
18	A	1128	1116	51.62
19	A	1108	1097	18.92
20	A	1073	1062	10.28
21	A	984	974	17.32
22	A	950	940	0.91
23	A	891	882	24.94
24	A	860	851	29.38
25	A	798	790	41.16
26	A	686	679	10.78
27	A	576	570	1.89
28	A	486	481	9.50
29	A	421	417	11.05
30	A	345	342	6.52
31	A	329	326	12.33
32	A	209	206	3.96
33	A	93	92	0.30

Atom	x (Å)	y (Å)	z (Å)
N1	1.851	0.567	0.162
C2	1.345	-0.699	-0.360
C3	0.001	-1.002	0.264
C4	-1.067	0.049	0.020
O5	-0.617	1.293	-0.073
O6	-2.234	-0.236	-0.062
H7	2.634	0.932	-0.385
H8	2.155	0.474	1.136
H9	2.042	-1.543	-0.205
H10	1.221	-0.578	-1.449
H11	-0.401	-1.959	-0.099
H12	0.115	-1.112	1.360
H13	0.404	1.269	0.045

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4595	2.4282	2.9669	2.5842	4.1693	1.0220	1.0243	2.1497	2.0748	3.3939	2.6961	1.6127
C2	1.4595		1.5128	2.5536	2.8110	3.6210	2.0784	2.0665	1.1057	1.1031	2.1689	2.1548	2.2180
C3	2.4282	1.5128		1.5184	2.4013	2.3850	3.3307	2.7534	2.1632	2.1461	1.0992	1.1071	2.3168
C4	2.9669	2.5536	1.5184		1.3258	1.2043	3.8255	3.4359	3.5002	2.7907	2.1190	2.1305	1.9105
O5	2.5842	2.8110	2.4013	1.3258		2.2251	3.2857	3.1338	3.8903	2.9624	3.2593	2.8942	1.0287
O6	4.1693	3.6210	2.3850	1.2043	2.2251		5.0159	4.6047	4.4736	3.7388	2.5157	2.8819	3.0386
H7	1.0220	2.0784	3.3307	3.8255	3.2857	5.0159		1.6586	2.5508	2.3257	4.2006	3.6833	2.2953
H8	1.0243	2.0665	2.7534	3.4359	3.1338	4.6047	1.6586		2.4250	2.9436	3.7389	2.5944	2.2106
H9	2.1497	1.1057	2.1632	3.5002	3.8903	4.4736	2.5508	2.4250		1.7758	2.4806	2.5201	3.2634
H10	2.0748	1.1031	2.1461	2.7907	2.9624	3.7388	2.3257	2.9436	1.7758		2.5219	3.0663	2.5122
H11	3.3939	2.1689	1.0992	2.1190	3.2593	2.5157	4.2006	3.7389	2.4806	2.5219		1.7640	3.3292
H12	2.6961	2.1548	1.1071	2.1305	2.8942	2.8819	3.6833	2.5944	2.5201	3.0663	1.7640		2.7349
H13	1.6127	2.2180	2.3168	1.9105	1.0287	3.0386	2.2953	2.2106	3.2634	2.5122	3.3292	2.7349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.547	N1	C2	H9	113.141
N1	C2	H10	107.308	C2	N1	H7	112.578
C2	N1	H8	111.405	C2	C3	C4	114.797
C2	C3	H11	111.285	C2	C3	H12	109.698
C3	C2	H9	110.440	C3	C2	H10	109.248
C3	C4	O5	115.020	C3	C4	O6	121.892
C4	C3	H11	107.006	C4	C3	H12	107.449
C4	O5	H13	107.805	O5	C4	O6	123.080
H7	N1	H8	108.301	H9	C2	H10	107.020
H11	C3	H12	106.179

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

using model chemistry: SVWN/6-311G**

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	-0.531
2	C	-0.260
3	C	-0.415
4	C	0.292
5	O	-0.280
6	O	-0.299
7	H	0.257
8	H	0.249
9	H	0.170
10	H	0.193
11	H	0.192
12	H	0.183
13	H	0.250

	x	y	z	Total
	6.790	-1.215	0.593	6.923
CHELPG
AIM
ESP

	x	y	z
x	8.719	0.397	0.069
y	0.397	7.052	-0.037
z	0.069	-0.037	5.731

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/6-311G**

States and conformations

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