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	hartrees
Energy at 0K	-321.863898
Energy at 298.15K	-321.873949
HF Energy	-321.863898
Nuclear repulsion energy	248.525829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3459	460.13
2	A	3819	3431	9.18
3	A	3734	3355	9.27
4	A	3303	2968	12.39
5	A	3261	2930	36.40
6	A	3205	2879	20.07
7	A	3197	2873	57.08
8	A	2053	1844	471.79
9	A	1832	1646	44.40
10	A	1664	1495	1.76
11	A	1613	1449	21.18
12	A	1589	1428	440.79
13	A	1564	1405	10.46
14	A	1511	1358	5.91
15	A	1446	1299	4.24
16	A	1427	1282	6.73
17	A	1369	1230	54.91
18	A	1257	1130	6.51
19	A	1172	1053	14.35
20	A	1125	1011	24.25
21	A	1061	953	25.14
22	A	1003	901	67.61
23	A	954	858	49.61
24	A	903	811	46.05
25	A	870	782	73.78
26	A	765	687	21.81
27	A	624	560	8.50
28	A	525	472	11.61
29	A	418	375	18.95
30	A	344	309	11.55
31	A	282	253	3.22
32	A	208	187	4.16
33	A	86	77	1.30

Atom	x (Å)	y (Å)	z (Å)
N1	1.943	0.566	0.130
C2	1.359	-0.677	-0.375
C3	0.025	-0.964	0.319
C4	-1.089	0.032	0.027
O5	-0.738	1.306	-0.037
O6	-2.216	-0.309	-0.109
H7	2.701	0.874	-0.448
H8	2.308	0.440	1.056
H9	2.017	-1.532	-0.244
H10	1.199	-0.559	-1.440
H11	-0.346	-1.939	0.037
H12	0.175	-0.979	1.397
H13	0.211	1.408	0.070

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4628	2.4600	3.0805	2.7861	4.2569	1.0016	1.0028	2.1324	2.0698	3.3947	2.6681	1.9270
C2	1.4628		1.5301	2.5802	2.9055	3.6038	2.0519	2.0481	1.0874	1.0842	2.1612	2.1526	2.4214
C3	2.4600	1.5301		1.5233	2.4210	2.3744	3.3349	2.7794	2.1464	2.1537	1.0814	1.0887	2.3924
C4	3.0805	2.5802	1.5233		1.3227	1.1854	3.9112	3.5732	3.4889	2.7823	2.1073	2.1210	1.8936
O5	2.7861	2.9055	2.4210	1.3227		2.1908	3.4899	3.3497	3.9610	3.0333	3.2699	2.8478	0.9602
O6	4.2569	3.6038	2.3744	1.1854	2.1908		5.0686	4.7317	4.4088	3.6745	2.4854	2.9044	2.9788
H7	1.0016	2.0519	3.3349	3.9112	3.4899	5.0686		1.6131	2.5095	2.3001	4.1752	3.6357	2.5987
H8	1.0028	2.0481	2.7794	3.5732	3.3497	4.7317	1.6131		2.3801	2.9082	3.7075	2.5852	2.5112
H9	2.1324	1.0874	2.1464	3.4889	3.9610	4.4088	2.5095	2.3801		1.7461	2.4146	2.5289	3.4654
H10	2.0698	1.0842	2.1537	2.7823	3.0333	3.6745	2.3001	2.9082	1.7461		2.5455	3.0464	2.6699
H11	3.3947	2.1612	1.0814	2.1073	3.2699	2.4854	4.1752	3.7075	2.4146	2.5455		1.7445	3.3940
H12	2.6681	2.1526	1.0887	2.1210	2.8478	2.9044	3.6357	2.5852	2.5289	3.0464	1.7445		2.7317
H13	1.9270	2.4214	2.3924	1.8936	0.9602	2.9788	2.5987	2.5112	3.4654	2.6699	3.3940	2.7317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.537	N1	C2	H9	112.645
N1	C2	H10	107.778	C2	N1	H7	111.353
C2	N1	H8	110.961	C2	C3	C4	115.348
C2	C3	H11	110.522	C2	C3	H12	109.406
C3	C2	H9	108.999	C3	C2	H10	109.757
C3	C4	O5	116.386	C3	C4	O6	121.965
C4	C3	H11	106.775	C4	C3	H12	107.415
C4	O5	H13	111.090	O5	C4	O6	121.632
H7	N1	H8	107.183	H9	C2	H10	107.034
H11	C3	H12	107.008

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

using model chemistry: HF/6-31G*

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	-0.898
2	C	-0.166
3	C	-0.449
4	C	0.769
5	O	-0.729
6	O	-0.549
7	H	0.365
8	H	0.356
9	H	0.175
10	H	0.193
11	H	0.220
12	H	0.195
13	H	0.519

	x	y	z	Total
	6.628	-1.278	0.643	6.781
CHELPG
AIM
ESP

	x	y	z
x	7.117	0.501	0.150
y	0.501	5.811	0.010
z	0.150	0.010	4.945

<r²>	172.017
(<r²>)^1/2	13.116

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

using model chemistry: HF/6-31G*

States and conformations

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