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	hartrees
Energy at 0K	-321.869012
Energy at 298.15K	-321.879083
HF Energy	-321.869012
Nuclear repulsion energy	247.359520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3398	11.85
2	A	3487	3305	4.53
3	A	3184	3018	3.52
4	A	3158	2993	12.68
5	A	3094	2932	8.78
6	A	3089	2927	26.53
7	A	2593	2458	1020.09
8	A	1853	1756	426.57
9	A	1718	1628	48.26
10	A	1601	1517	236.45
11	A	1568	1486	30.50
12	A	1527	1448	12.06
13	A	1444	1369	10.24
14	A	1397	1324	8.16
15	A	1350	1280	4.78
16	A	1323	1254	20.49
17	A	1255	1189	120.76
18	A	1228	1164	116.92
19	A	1185	1123	31.58
20	A	1084	1027	7.61
21	A	1029	975	22.31
22	A	974	924	8.20
23	A	931	882	42.04
24	A	871	825	60.81
25	A	811	768	15.17
26	A	707	670	13.53
27	A	582	552	4.18
28	A	502	476	11.54
29	A	437	414	10.70
30	A	371	351	11.33
31	A	346	328	11.25
32	A	217	206	5.37
33	A	91	87	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	1.692	0.591	0.074
C2	1.280	-0.778	-0.349
C3	-0.046	-1.070	0.342
C4	-1.018	0.054	0.016
O5	-0.397	1.261	0.005
O6	-2.215	-0.103	-0.161
H7	2.422	0.987	-0.523
H8	2.000	0.622	1.050
H9	2.005	-1.582	-0.165
H10	1.115	-0.716	-1.429
H11	-0.465	-2.035	0.052
H12	0.089	-1.076	1.432
H13	0.583	1.157	0.256

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4907	2.4192	2.7632	2.1946	3.9749	1.0231	1.0239	2.2090	2.0744	3.3990	2.6818	1.2579
C2	1.4907		1.5241	2.4714	2.6632	3.5648	2.1091	2.1064	1.0988	1.0942	2.1889	2.1639	2.1438
C3	2.4192	1.5241		1.5214	2.3810	2.4274	3.3276	2.7485	2.1742	2.1470	1.0915	1.0986	2.3162
C4	2.7632	2.4714	1.5214		1.3569	1.2201	3.6049	3.2405	3.4425	2.6891	2.1617	2.1229	1.9592
O5	2.1946	2.6632	2.3810	1.3569		2.2783	2.8811	2.6919	3.7258	2.8722	3.2970	2.7806	1.0172
O6	3.9749	3.5648	2.4274	1.2201	2.2783		4.7772	4.4451	4.4721	3.6155	2.6156	2.9651	3.0970
H7	1.0231	2.1091	3.3276	3.6049	2.8811	4.7772		1.6690	2.6276	2.3309	4.2196	3.6772	2.0043
H8	1.0239	2.1064	2.7485	3.2405	2.6919	4.4451	1.6690		2.5174	2.9536	3.7602	2.5851	1.7099
H9	2.2090	1.0988	2.1742	3.4425	3.7258	4.4721	2.6276	2.5174		1.7725	2.5213	2.5455	3.1152
H10	2.0744	1.0942	2.1470	2.6891	2.8722	3.6155	2.3309	2.9536	1.7725		2.5360	3.0609	2.5755
H11	3.3990	2.1889	1.0915	2.1617	3.2970	2.6156	4.2196	3.7602	2.5213	2.5360		1.7698	3.3666
H12	2.6818	2.1639	1.0986	2.1229	2.7806	2.9651	3.6772	2.5851	2.5455	3.0609	1.7698		2.5717
H13	1.2579	2.1438	2.3162	1.9592	1.0172	3.0970	2.0043	1.7099	3.1152	2.5755	3.3666	2.5717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.719	N1	C2	H9	116.268
N1	C2	H10	105.719	C2	N1	H7	112.744
C2	N1	H8	112.461	C2	C3	C4	108.478
C2	C3	H11	112.568	C2	C3	H12	110.131
C3	C2	H9	110.941	C3	C2	H10	109.064
C3	C4	O5	111.502	C3	C4	O6	124.239
C4	C3	H11	110.571	C4	C3	H12	107.132
C4	O5	H13	110.404	O5	C4	O6	124.202
H7	N1	H8	109.244	H9	C2	H10	107.854
H11	C3	H12	107.824

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

using model chemistry: wB97X-D/3-21G*

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	-0.743
2	C	-0.296
3	C	-0.554
4	C	0.688
5	O	-0.627
6	O	-0.508
7	H	0.325
8	H	0.319
9	H	0.227
10	H	0.254
11	H	0.258
12	H	0.242
13	H	0.414

	x	y	z	Total
	7.340	-1.599	0.626	7.538
CHELPG
AIM
ESP

	x	y	z
x	7.130	0.574	0.130
y	0.574	5.560	-0.051
z	0.130	-0.051	4.502

<r²>	169.395
(<r²>)^1/2	13.015

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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