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	hartrees
Energy at 0K	-323.767280
Energy at 298.15K	-323.777149
Nuclear repulsion energy	246.690475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3439	5.04
2	A	3466	3362	0.47
3	A	3227	3130	741.16
4	A	3119	3025	7.77
5	A	3072	2980	23.67
6	A	3021	2930	8.79
7	A	3001	2911	68.56
8	A	1854	1798	373.08
9	A	1633	1584	22.55
10	A	1505	1460	221.58
11	A	1486	1441	16.68
12	A	1436	1393	7.93
13	A	1408	1366	13.91
14	A	1357	1316	13.26
15	A	1306	1267	3.51
16	A	1287	1248	23.58
17	A	1243	1206	68.37
18	A	1140	1106	6.73
19	A	1078	1045	5.99
20	A	1024	993	7.20
21	A	991	962	80.94
22	A	954	926	10.46
23	A	917	889	20.18
24	A	866	840	40.35
25	A	813	789	16.94
26	A	696	675	9.60
27	A	576	559	2.52
28	A	492	477	9.10
29	A	407	395	12.12
30	A	330	320	7.54
31	A	291	282	9.15
32	A	207	201	3.80
33	A	92	89	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.906	0.584	0.138
C2	1.369	-0.698	-0.363
C3	0.016	-0.996	0.294
C4	-1.088	0.037	0.024
O5	-0.685	1.317	-0.048
O6	-2.249	-0.275	-0.093
H7	2.699	0.892	-0.428
H8	2.264	0.470	1.090
H9	2.057	-1.549	-0.199
H10	1.237	-0.597	-1.453
H11	-0.369	-1.972	-0.033
H12	0.147	-1.061	1.391
H13	0.306	1.341	0.059

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4772	2.4685	3.0460	2.6993	4.2494	1.0213	1.0232	2.1640	2.0912	3.4257	2.7154	1.7718
C2	1.4772		1.5336	2.5933	2.8939	3.6523	2.0736	2.0678	1.1061	1.1026	2.1797	2.1688	2.3372
C3	2.4685	1.5336		1.5349	2.4403	2.4075	3.3590	2.7989	2.1713	2.1690	1.0990	1.1067	2.3659
C4	3.0460	2.5933	1.5349		1.3443	1.2078	3.9082	3.5434	3.5285	2.8268	2.1338	2.1444	1.9095
O5	2.6993	2.8939	2.4403	1.3443		2.2324	3.4308	3.2719	3.9683	3.0543	3.3036	2.9018	0.9972
O6	4.2494	3.6523	2.4075	1.2078	2.2324		5.0942	4.7239	4.4909	3.7558	2.5328	2.9255	3.0272
H7	1.0213	2.0736	3.3590	3.9082	3.4308	5.0942		1.6348	2.5341	2.3244	4.2149	3.6930	2.4821
H8	1.0232	2.0678	2.7989	3.5434	3.2719	4.7239	1.6348		2.4043	2.9427	3.7619	2.6300	2.3771
H9	2.1640	1.1061	2.1713	3.5285	3.9683	4.4909	2.5341	2.4043		1.7744	2.4676	2.5328	3.3878
H10	2.0912	1.1026	2.1690	2.8268	3.0543	3.7558	2.3244	2.9427	1.7744		2.5468	3.0815	2.6283
H11	3.4257	2.1797	1.0990	2.1338	3.3036	2.5328	4.2149	3.7619	2.4676	2.5468		1.7671	3.3817
H12	2.7154	2.1688	1.1067	2.1444	2.9018	2.9255	3.6930	2.6300	2.5328	3.0815	1.7671		2.7513
H13	1.7718	2.3372	2.3659	1.9095	0.9972	3.0272	2.4821	2.3771	3.3878	2.6283	3.3817	2.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.127	N1	C2	H9	113.010
N1	C2	H10	107.418	C2	N1	H7	110.866
C2	N1	H8	110.259	C2	C3	C4	115.373
C2	C3	H11	110.699	C2	C3	H12	109.384
C3	C2	H9	109.624	C3	C2	H10	109.644
C3	C4	O5	115.738	C3	C4	O6	122.306
C4	C3	H11	107.057	C4	C3	H12	107.428
C4	O5	H13	108.361	O5	C4	O6	121.945
H7	N1	H8	106.185	H9	C2	H10	106.910
H11	C3	H12	106.483

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.187
2	C	0.024
3	C	-0.025
4	C	0.138
5	O	-0.176
6	O	-0.234
7	H	0.095
8	H	0.094
9	H	0.020
10	H	0.040
11	H	0.033
12	H	0.038
13	H	0.140

	x	y	z	Total
	6.316	-1.079	0.587	6.435
CHELPG
AIM
ESP

	x	y	z
x	8.187	0.427	0.102
y	0.427	6.656	-0.010
z	0.102	-0.010	5.380

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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