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	hartrees
Energy at 0K	-323.428318
Energy at 298.15K	-323.438054
Nuclear repulsion energy	245.836251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3476	7.10
2	A	3407	3386	0.67
3	A	3064	3045	6.38
4	A	3025	3006	18.40
5	A	2969	2951	6.67
6	A	2957	2939	107.79
7	A	2931	2913	829.86
8	A	1757	1746	422.93
9	A	1582	1572	24.18
10	A	1461	1452	173.34
11	A	1440	1432	10.26
12	A	1387	1378	7.49
13	A	1350	1342	10.98
14	A	1303	1295	16.35
15	A	1256	1248	3.64
16	A	1235	1227	18.45
17	A	1195	1187	75.83
18	A	1102	1095	8.88
19	A	1050	1044	7.13
20	A	1017	1011	56.12
21	A	980	974	20.01
22	A	928	923	1.55
23	A	887	882	28.19
24	A	835	830	39.79
25	A	785	780	17.07
26	A	665	661	8.42
27	A	554	551	1.67
28	A	475	472	8.98
29	A	401	398	9.96
30	A	328	326	5.74
31	A	286	284	13.36
32	A	197	196	5.03
33	A	88	87	0.43

Atom	x (Å)	y (Å)	z (Å)
N1	1.900	0.586	0.144
C2	1.374	-0.707	-0.357
C3	0.010	-1.007	0.282
C4	-1.085	0.037	0.023
O5	-0.667	1.323	-0.055
O6	-2.264	-0.263	-0.083
H7	2.688	0.911	-0.425
H8	2.248	0.489	1.104
H9	2.066	-1.556	-0.174
H10	1.256	-0.610	-1.453
H11	-0.375	-1.978	-0.076
H12	0.123	-1.099	1.383
H13	0.343	1.323	0.048

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4830	2.4760	3.0381	2.6781	4.2560	1.0241	1.0260	2.1713	2.0967	3.4350	2.7450	1.7256
C2	1.4830		1.5362	2.5978	2.8943	3.6754	2.0852	2.0803	1.1099	1.1065	2.1805	2.1788	2.3125
C3	2.4760	1.5362		1.5354	2.4495	2.4201	3.3689	2.8144	2.1762	2.1723	1.1037	1.1106	2.3650
C4	3.0381	2.5978	1.5354		1.3543	1.2209	3.8986	3.5330	3.5365	2.8422	2.1386	2.1450	1.9217
O5	2.6781	2.8943	2.4495	1.3543		2.2512	3.3994	3.2455	3.9707	3.0637	3.3133	2.9254	1.0148
O6	4.2560	3.6754	2.4201	1.2209	2.2512		5.1002	4.7254	4.5195	3.7926	2.5506	2.9232	3.0541
H7	1.0241	2.0852	3.3689	3.8986	3.3994	5.1002		1.6464	2.5564	2.3286	4.2248	3.7266	2.4269
H8	1.0260	2.0803	2.8144	3.5330	3.2455	4.7254	1.6464		2.4179	2.9548	3.7888	2.6671	2.3323
H9	2.1713	1.1099	2.1762	3.5365	3.9707	4.5195	2.5564	2.4179		1.7847	2.4794	2.5313	3.3619
H10	2.0967	1.1065	2.1723	2.8422	3.0637	3.7926	2.3286	2.9548	1.7847		2.5349	3.0925	2.6120
H11	3.4350	2.1805	1.1037	2.1386	3.3133	2.5506	4.2248	3.7888	2.4794	2.5349		1.7741	3.3798
H12	2.7450	2.1788	1.1106	2.1450	2.9254	2.9232	3.7266	2.6671	2.5313	3.0925	1.7741		2.7742
H13	1.7256	2.3125	2.3650	1.9217	1.0148	3.0541	2.4269	2.3323	3.3619	2.6120	3.3798	2.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.175	N1	C2	H9	112.946
N1	C2	H10	107.235	C2	N1	H7	111.231
C2	N1	H8	110.701	C2	C3	C4	115.503
C2	C3	H11	110.301	C2	C3	H12	109.767
C3	C2	H9	109.605	C3	C2	H10	109.499
C3	C4	O5	115.776	C3	C4	O6	122.399
C4	C3	H11	107.124	C4	C3	H12	107.232
C4	O5	H13	107.552	O5	C4	O6	121.813
H7	N1	H8	106.849	H9	C2	H10	107.270
H11	C3	H12	106.487

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

using model chemistry: PBEPBE/aug-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	-0.437
2	C	0.996
3	C	0.573
4	C	0.667
5	O	-0.468
6	O	-0.536
7	H	-0.006
8	H	0.047
9	H	-0.277
10	H	-0.406
11	H	-0.241
12	H	-0.208
13	H	0.295

	x	y	z	Total
	6.559	-1.269	0.549	6.703
CHELPG
AIM
ESP

	x	y	z
x	10.565	0.301	0.121
y	0.301	8.724	-0.037
z	0.121	-0.037	6.891

<r²>	173.807
(<r²>)^1/2	13.184

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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