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	hartrees
Energy at 0K	-323.760782
Energy at 298.15K	-323.770695
Nuclear repulsion energy	248.420564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3474	8.92
2	A	3546	3393	1.50
3	A	3290	3148	755.97
4	A	3147	3011	6.83
5	A	3102	2968	21.99
6	A	3052	2920	6.44
7	A	3035	2903	62.64
8	A	1880	1799	415.05
9	A	1662	1590	35.95
10	A	1520	1454	60.07
11	A	1507	1441	203.79
12	A	1464	1400	10.55
13	A	1424	1362	8.98
14	A	1374	1315	12.28
15	A	1321	1263	7.39
16	A	1305	1248	24.70
17	A	1260	1205	70.33
18	A	1155	1105	7.73
19	A	1097	1049	6.30
20	A	1029	984	10.90
21	A	1009	965	92.66
22	A	968	926	8.56
23	A	922	882	22.53
24	A	877	839	41.87
25	A	823	787	27.01
26	A	705	675	10.55
27	A	584	559	2.65
28	A	495	474	9.16
29	A	414	396	13.54
30	A	336	321	7.10
31	A	290	277	8.10
32	A	205	196	4.53
33	A	89	85	0.39

Atom	x (Å)	y (Å)	z (Å)
N1	1.898	0.574	0.143
C2	1.360	-0.695	-0.362
C3	0.012	-0.992	0.289
C4	-1.082	0.039	0.024
O5	-0.673	1.306	-0.052
O6	-2.236	-0.268	-0.087
H7	2.665	0.906	-0.426
H8	2.244	0.469	1.090
H9	2.039	-1.540	-0.203
H10	1.227	-0.588	-1.441
H11	-0.372	-1.956	-0.043
H12	0.137	-1.061	1.376
H13	0.310	1.327	0.055

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4679	2.4555	3.0296	2.6798	4.2243	1.0116	1.0132	2.1472	2.0764	3.4041	2.7009	1.7591
C2	1.4679		1.5259	2.5784	2.8689	3.6308	2.0661	2.0602	1.0961	1.0928	2.1660	2.1565	2.3160
C3	2.4555	1.5259		1.5261	2.4218	2.3906	3.3392	2.7857	2.1568	2.1526	1.0895	1.0968	2.3499
C4	3.0296	2.5784	1.5261		1.3336	1.1989	3.8720	3.5192	3.5050	2.8056	2.1181	2.1273	1.8972
O5	2.6798	2.8689	2.4218	1.3336		2.2183	3.3825	3.2424	3.9342	3.0213	3.2755	2.8810	0.9893
O6	4.2243	3.6308	2.3906	1.1989	2.2183		5.0504	4.6900	4.4612	3.7320	2.5142	2.8980	3.0078
H7	1.0116	2.0661	3.3392	3.8720	3.3825	5.0504		1.6327	2.5344	2.3081	4.1903	3.6754	2.4401
H8	1.0132	2.0602	2.7857	3.5192	3.2424	4.6900	1.6327		2.3982	2.9254	3.7431	2.6203	2.3550
H9	2.1472	1.0961	2.1568	3.5050	3.9342	4.4612	2.5344	2.3982		1.7603	2.4521	2.5182	3.3582
H10	2.0764	1.0928	2.1526	2.8056	3.0213	3.7320	2.3081	2.9254	1.7603		2.5267	3.0580	2.5980
H11	3.4041	2.1660	1.0895	2.1181	3.2755	2.5142	4.1903	3.7431	2.4521	2.5267		1.7533	3.3547
H12	2.7009	2.1565	1.0968	2.1273	2.8810	2.8980	3.6754	2.6203	2.5182	3.0580	1.7533		2.7350
H13	1.7591	2.3160	2.3499	1.8972	0.9893	3.0078	2.4401	2.3550	3.3582	2.5980	3.3547	2.7350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.196	N1	C2	H9	112.943
N1	C2	H10	107.459	C2	N1	H7	111.547
C2	N1	H8	110.943	C2	C3	C4	115.311
C2	C3	H11	110.721	C2	C3	H12	109.531
C3	C2	H9	109.602	C3	C2	H10	109.460
C3	C4	O5	115.580	C3	C4	O6	122.186
C4	C3	H11	106.971	C4	C3	H12	107.267
C4	O5	H13	108.608	O5	C4	O6	122.223
H7	N1	H8	107.484	H9	C2	H10	107.068
H11	C3	H12	106.633

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

using model chemistry: mPW1PW91/6-311G**

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	-0.532
2	C	-0.164
3	C	-0.343
4	C	0.377
5	O	-0.319
6	O	-0.349
7	H	0.232
8	H	0.226
9	H	0.137
10	H	0.157
11	H	0.164
12	H	0.154
13	H	0.259

	x	y	z	Total
	6.487	-1.247	0.570	6.630
CHELPG
AIM
ESP

	x	y	z
x	8.277	0.421	0.089
y	0.421	6.750	-0.018
z	0.089	-0.018	5.502

<r²>	170.436
(<r²>)^1/2	13.055

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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