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	hartrees
Energy at 0K	-323.708468
Energy at 298.15K	-323.718311
Nuclear repulsion energy	248.406736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3474	7.64
2	A	3533	3392	0.94
3	A	3319	3187	698.30
4	A	3141	3016	7.16
5	A	3095	2972	22.43
6	A	3045	2924	6.50
7	A	3026	2905	62.43
8	A	1874	1800	403.48
9	A	1652	1586	35.38
10	A	1510	1449	16.12
11	A	1486	1426	257.16
12	A	1455	1397	11.12
13	A	1415	1358	7.96
14	A	1365	1310	9.55
15	A	1311	1259	7.54
16	A	1296	1245	20.95
17	A	1251	1201	65.92
18	A	1147	1101	7.95
19	A	1091	1048	6.40
20	A	1020	979	7.94
21	A	986	947	76.66
22	A	959	920	31.48
23	A	913	877	16.60
24	A	871	837	41.68
25	A	817	784	28.19
26	A	698	670	10.11
27	A	580	557	2.59
28	A	486	467	9.14
29	A	408	391	14.41
30	A	329	316	6.45
31	A	283	271	7.22
32	A	198	190	4.26
33	A	86	83	0.44

Atom	x (Å)	y (Å)	z (Å)
N1	1.908	0.566	0.151
C2	1.353	-0.687	-0.373
C3	0.015	-0.985	0.291
C4	-1.083	0.038	0.026
O5	-0.678	1.307	-0.056
O6	-2.236	-0.273	-0.083
H7	2.680	0.895	-0.414
H8	2.256	0.438	1.094
H9	2.027	-1.541	-0.243
H10	1.205	-0.555	-1.447
H11	-0.369	-1.952	-0.030
H12	0.152	-1.046	1.377
H13	0.302	1.332	0.061

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4671	2.4518	3.0404	2.6984	4.2348	1.0117	1.0133	2.1468	2.0752	3.4000	2.6808	1.7820
C2	1.4671		1.5243	2.5734	2.8642	3.6251	2.0649	2.0579	1.0954	1.0920	2.1650	2.1535	2.3178
C3	2.4518	1.5243		1.5241	2.4198	2.3906	3.3373	2.7740	2.1547	2.1509	1.0886	1.0960	2.3469
C4	3.0404	2.5734	1.5241		1.3348	1.1989	3.8846	3.5290	3.4982	2.7859	2.1146	2.1275	1.8965
O5	2.6984	2.8642	2.4198	1.3348		2.2187	3.4021	3.2694	3.9322	2.9919	3.2735	2.8776	0.9876
O6	4.2348	3.6251	2.3906	1.1989	2.2187		5.0636	4.6982	4.4505	3.7129	2.5115	2.9041	3.0066
H7	1.0117	2.0649	3.3373	3.8846	3.4021	5.0636		1.6322	2.5281	2.3119	4.1895	3.6564	2.4640
H8	1.0133	2.0579	2.7740	3.5290	3.2694	4.6982	1.6322		2.3997	2.9242	3.7243	2.5907	2.3844
H9	2.1468	1.0954	2.1547	3.4982	3.9322	4.4505	2.5281	2.3997		1.7596	2.4405	2.5268	3.3651
H10	2.0752	1.0920	2.1509	2.7859	2.9919	3.7129	2.3119	2.9242	1.7596		2.5377	3.0543	2.5800
H11	3.4000	2.1650	1.0886	2.1146	3.2735	2.5115	4.1895	3.7243	2.4405	2.5377		1.7527	3.3536
H12	2.6808	2.1535	1.0960	2.1275	2.8776	2.9041	3.6564	2.5907	2.5268	3.0543	1.7527		2.7225
H13	1.7820	2.3178	2.3469	1.8965	0.9876	3.0066	2.4640	2.3844	3.3651	2.5800	3.3536	2.7225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.079	N1	C2	H9	113.013
N1	C2	H10	107.463	C2	N1	H7	111.493
C2	N1	H8	110.793	C2	C3	C4	115.173
C2	C3	H11	110.798	C2	C3	H12	109.454
C3	C2	H9	109.584	C3	C2	H10	109.482
C3	C4	O5	115.491	C3	C4	O6	122.340
C4	C3	H11	106.880	C4	C3	H12	107.454
C4	O5	H13	108.575	O5	C4	O6	122.161
H7	N1	H8	107.418	H9	C2	H10	107.113
H11	C3	H12	106.693

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

using model chemistry: B1B95/6-311G**

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	-0.522
2	C	-0.187
3	C	-0.351
4	C	0.364
5	O	-0.311
6	O	-0.335
7	H	0.232
8	H	0.226
9	H	0.139
10	H	0.163
11	H	0.166
12	H	0.158
13	H	0.258

	x	y	z	Total
	6.383	-1.238	0.561	6.526
CHELPG
AIM
ESP

	x	y	z
x	8.327	0.428	0.090
y	0.428	6.789	-0.019
z	0.090	-0.019	5.540

<r²>	198.368
(<r²>)^1/2	14.084

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

using model chemistry: B1B95/6-311G**

States and conformations

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