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	hartrees
Energy at 0K	-323.773289
Energy at 298.15K	-323.783177
HF Energy	-323.773289
Nuclear repulsion energy	248.152414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3472	8.64
2	A	3546	3390	1.03
3	A	3392	3242	683.64
4	A	3147	3008	6.71
5	A	3104	2968	20.90
6	A	3055	2921	5.77
7	A	3043	2909	53.24
8	A	1876	1793	421.49
9	A	1659	1586	32.49
10	A	1525	1458	9.53
11	A	1496	1430	259.60
12	A	1469	1404	10.18
13	A	1433	1370	7.08
14	A	1379	1318	10.44
15	A	1325	1267	4.42
16	A	1311	1254	25.51
17	A	1263	1208	63.51
18	A	1165	1114	6.67
19	A	1100	1052	7.35
20	A	1031	985	8.33
21	A	988	945	47.38
22	A	958	916	53.80
23	A	920	880	13.60
24	A	873	835	49.79
25	A	824	787	24.06
26	A	706	675	10.01
27	A	584	558	2.28
28	A	495	473	8.73
29	A	405	388	11.91
30	A	322	308	9.02
31	A	288	275	8.67
32	A	208	198	4.04
33	A	86	82	0.61

Atom	x (Å)	y (Å)	z (Å)
N1	1.842	0.606	0.022
C2	1.352	-0.738	-0.316
C3	0.012	-0.988	0.367
C4	-1.059	0.034	0.024
O5	-0.654	1.306	0.017
O6	-2.199	-0.268	-0.196
H7	2.626	0.864	-0.562
H8	2.157	0.646	0.982
H9	2.049	-1.541	-0.065
H10	1.217	-0.753	-1.398
H11	-0.370	-1.974	0.111
H12	0.133	-0.964	1.454
H13	0.289	1.329	0.302

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4694	2.4516	2.9566	2.5917	4.1396	1.0108	1.0117	2.1592	2.0625	3.3997	2.7268	1.7356
C2	1.4694		1.5247	2.5538	2.8824	3.5836	2.0612	2.0611	1.0933	1.0905	2.1626	2.1605	2.4046
C3	2.4516	1.5247		1.5197	2.4142	2.3923	3.3357	2.7663	2.1548	2.1496	1.0877	1.0936	2.3350
C4	2.9566	2.5538	1.5197		1.3350	1.1993	3.8221	3.4113	3.4856	2.7961	2.1247	2.1122	1.8900
O5	2.5917	2.8824	2.4142	1.3350		2.2155	3.3592	3.0441	3.9266	3.1210	3.2936	2.7989	0.9849
O6	4.1396	3.5836	2.3923	1.1993	2.2155		4.9689	4.6040	4.4367	3.6531	2.5201	2.9398	2.9977
H7	1.0108	2.0612	3.3357	3.8221	3.3592	4.9689		1.6283	2.5231	2.3023	4.1814	3.6903	2.5341
H8	1.0117	2.0611	2.7663	3.4113	3.0441	4.6040	1.6283		2.4277	2.9168	3.7433	2.6292	2.1022
H9	2.1592	1.0933	2.1548	3.4856	3.9266	4.4367	2.5231	2.4277		1.7579	2.4640	2.5123	3.3871
H10	2.0625	1.0905	2.1496	2.7961	3.1210	3.6531	2.3023	2.9168	1.7579		2.5070	3.0576	2.8435
H11	3.3997	2.1626	1.0877	2.1247	3.2936	2.5201	4.1814	3.7433	2.4640	2.5070		1.7537	3.3739
H12	2.7268	2.1605	1.0936	2.1122	2.7989	2.9398	3.6903	2.6292	2.5123	3.0576	1.7537		2.5709
H13	1.7356	2.4046	2.3350	1.8900	0.9849	2.9977	2.5341	2.1022	3.3871	2.8435	3.3739	2.5709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.914	N1	C2	H9	114.014
N1	C2	H10	106.414	C2	N1	H7	111.065
C2	N1	H8	110.995	C2	C3	C4	114.040
C2	C3	H11	110.635	C2	C3	H12	110.120
C3	C2	H9	109.685	C3	C2	H10	109.446
C3	C4	O5	115.344	C3	C4	O6	122.817
C4	C3	H11	108.005	C4	C3	H12	106.711
C4	O5	H13	108.167	O5	C4	O6	121.815
H7	N1	H8	107.239	H9	C2	H10	107.215
H11	C3	H12	107.020

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.307
2	C	-0.107
3	C	-0.214
4	C	0.278
5	O	-0.258
6	O	-0.309
7	H	0.144
8	H	0.133
9	H	0.094
10	H	0.111
11	H	0.113
12	H	0.109
13	H	0.214

	x	y	z	Total
	6.404	-1.188	0.560	6.537
CHELPG
AIM
ESP

	x	y	z
x	8.796	0.355	0.089
y	0.355	7.264	-0.015
z	0.089	-0.015	5.941

<r²>	171.258
(<r²>)^1/2	13.087

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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