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	hartrees
Energy at 0K	-323.694561
Energy at 298.15K	-323.704453
Nuclear repulsion energy	247.995126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3480	14.33
2	A	3561	3390	2.43
3	A	3229	3074	873.03
4	A	3164	3012	4.54
5	A	3123	2972	18.23
6	A	3068	2920	5.59
7	A	3053	2906	63.61
8	A	1867	1777	470.97
9	A	1667	1587	40.75
10	A	1524	1450	34.82
11	A	1508	1435	244.79
12	A	1469	1398	11.11
13	A	1425	1356	10.37
14	A	1378	1312	12.34
15	A	1321	1258	7.63
16	A	1308	1245	31.74
17	A	1266	1205	57.98
18	A	1156	1100	6.67
19	A	1099	1046	7.55
20	A	1039	989	64.06
21	A	1022	973	59.24
22	A	971	924	3.41
23	A	924	879	32.60
24	A	880	837	45.20
25	A	824	784	24.13
26	A	700	666	10.22
27	A	579	551	2.60
28	A	496	472	9.70
29	A	415	395	13.27
30	A	340	323	6.52
31	A	287	273	10.53
32	A	203	194	5.51
33	A	89	85	0.59

Atom	x (Å)	y (Å)	z (Å)
N1	1.893	0.578	0.141
C2	1.365	-0.700	-0.355
C3	0.010	-0.998	0.284
C4	-1.079	0.040	0.022
O5	-0.668	1.308	-0.051
O6	-2.242	-0.264	-0.086
H7	2.656	0.918	-0.432
H8	2.238	0.492	1.091
H9	2.046	-1.541	-0.175
H10	1.247	-0.608	-1.439
H11	-0.373	-1.959	-0.061
H12	0.124	-1.080	1.373
H13	0.322	1.331	0.050

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4690	2.4598	3.0220	2.6701	4.2259	1.0129	1.0144	2.1480	2.0783	3.4080	2.7197	1.7448
C2	1.4690		1.5279	2.5808	2.8741	3.6434	2.0712	2.0670	1.0971	1.0940	2.1666	2.1614	2.3194
C3	2.4598	1.5279		1.5263	2.4268	2.3972	3.3445	2.7990	2.1575	2.1565	1.0910	1.0979	2.3616
C4	3.0220	2.5808	1.5263		1.3349	1.2075	3.8631	3.5135	3.5075	2.8212	2.1214	2.1272	1.9050
O5	2.6701	2.8741	2.4268	1.3349		2.2246	3.3690	3.2274	3.9373	3.0439	3.2806	2.8908	0.9954
O6	4.2259	3.6434	2.3972	1.2075	2.2246		5.0506	4.6933	4.4756	3.7575	2.5233	2.8971	3.0226
H7	1.0129	2.0712	3.3445	3.8631	3.3690	5.0506		1.6356	2.5460	2.3083	4.1943	3.6961	2.4194
H8	1.0144	2.0670	2.7990	3.5135	3.2274	4.6933	1.6356		2.4024	2.9309	3.7620	2.6493	2.3367
H9	2.1480	1.0971	2.1575	3.5075	3.9373	4.4756	2.5460	2.4024		1.7623	2.4584	2.5114	3.3580
H10	2.0783	1.0940	2.1565	2.8212	3.0439	3.7575	2.3083	2.9309	1.7623		2.5194	3.0642	2.6141
H11	3.4080	2.1666	1.0910	2.1214	3.2806	2.5233	4.1943	3.7620	2.4584	2.5194		1.7544	3.3650
H12	2.7197	2.1614	1.0979	2.1272	2.8908	2.8971	3.6961	2.6493	2.5114	3.0642	1.7544		2.7574
H13	1.7448	2.3194	2.3616	1.9050	0.9954	3.0226	2.4194	2.3367	3.3580	2.6141	3.3650	2.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.308	N1	C2	H9	112.861
N1	C2	H10	107.463	C2	N1	H7	111.813
C2	N1	H8	111.356	C2	C3	C4	115.340
C2	C3	H11	110.532	C2	C3	H12	109.712
C3	C2	H9	109.457	C3	C2	H10	109.559
C3	C4	O5	115.866	C3	C4	O6	122.105
C4	C3	H11	107.117	C4	C3	H12	107.178
C4	O5	H13	108.799	O5	C4	O6	122.013
H7	N1	H8	107.567	H9	C2	H10	107.088
H11	C3	H12	106.546

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.765
2	C	-0.252
3	C	-0.289
4	C	0.354
5	O	-0.441
6	O	-0.453
7	H	0.325
8	H	0.325
9	H	0.171
10	H	0.189
11	H	0.209
12	H	0.199
13	H	0.426

	x	y	z	Total
	6.842	-1.404	0.594	7.010
CHELPG
AIM
ESP

	x	y	z
x	9.131	0.363	0.125
y	0.363	7.457	-0.031
z	0.125	-0.031	5.977

<r²>	171.282
(<r²>)^1/2	13.087

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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