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	hartrees
Energy at 0K	-323.741495
Energy at 298.15K	-323.751419
HF Energy	-323.741495
Nuclear repulsion energy	247.945161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3476	7.84
2	A	3548	3394	0.51
3	A	3399	3251	689.15
4	A	3145	3008	7.67
5	A	3102	2967	24.18
6	A	3052	2920	7.24
7	A	3038	2906	58.19
8	A	1888	1806	409.45
9	A	1664	1591	38.41
10	A	1525	1458	16.35
11	A	1502	1437	268.54
12	A	1467	1403	11.16
13	A	1433	1370	6.06
14	A	1377	1318	11.40
15	A	1326	1268	5.21
16	A	1311	1254	23.39
17	A	1263	1208	68.14
18	A	1164	1113	7.66
19	A	1101	1054	6.50
20	A	1032	987	8.82
21	A	995	951	70.85
22	A	964	922	41.60
23	A	922	882	17.78
24	A	878	839	47.39
25	A	826	790	24.67
26	A	708	677	11.30
27	A	585	559	2.85
28	A	498	476	9.06
29	A	411	393	13.96
30	A	333	319	8.35
31	A	292	279	7.03
32	A	212	203	4.01
33	A	89	85	0.48

Atom	x (Å)	y (Å)	z (Å)
N1	1.831	0.610	0.014
C2	1.353	-0.743	-0.312
C3	0.011	-0.992	0.372
C4	-1.057	0.034	0.021
O5	-0.647	1.306	0.023
O6	-2.197	-0.265	-0.203
H7	2.613	0.872	-0.573
H8	2.144	0.662	0.977
H9	2.057	-1.543	-0.055
H10	1.218	-0.767	-1.397
H11	-0.373	-1.981	0.120
H12	0.132	-0.962	1.462
H13	0.292	1.330	0.321

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4709	2.4505	2.9445	2.5734	4.1270	1.0130	1.0139	2.1657	2.0643	3.4027	2.7303	1.7262
C2	1.4709		1.5272	2.5543	2.8827	3.5835	2.0650	2.0641	1.0963	1.0932	2.1679	2.1652	2.4129
C3	2.4505	1.5272		1.5222	2.4155	2.3945	3.3378	2.7659	2.1614	2.1534	1.0904	1.0964	2.3390
C4	2.9445	2.5543	1.5222		1.3362	1.1995	3.8115	3.3990	3.4914	2.7979	2.1299	2.1167	1.8942
O5	2.5734	2.8827	2.4155	1.3362		2.2184	3.3425	3.0186	3.9284	3.1290	3.2993	2.7963	0.9852
O6	4.1270	3.5835	2.3945	1.1995	2.2184		4.9565	4.5927	4.4439	3.6517	2.5243	2.9459	3.0020
H7	1.0130	2.0650	3.3378	3.8115	3.3425	4.9565		1.6329	2.5321	2.3051	4.1880	3.6967	2.5292
H8	1.0139	2.0641	2.7659	3.3990	3.0186	4.5927	1.6329		2.4359	2.9213	3.7489	2.6313	2.0749
H9	2.1657	1.0963	2.1614	3.4914	3.9284	4.4439	2.5321	2.4359		1.7628	2.4755	2.5188	3.3923
H10	2.0643	1.0932	2.1534	2.7979	3.1290	3.6517	2.3051	2.9213	1.7628		2.5110	3.0643	2.8642
H11	3.4027	2.1679	1.0904	2.1299	3.2993	2.5243	4.1880	3.7489	2.4755	2.5110		1.7585	3.3824
H12	2.7303	2.1652	1.0964	2.1167	2.7963	2.9459	3.6967	2.6313	2.5188	3.0643	1.7585		2.5651
H13	1.7262	2.4129	2.3390	1.8942	0.9852	3.0020	2.5292	2.0749	3.3923	2.8642	3.3824	2.5651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.623	N1	C2	H9	114.247
N1	C2	H10	106.299	C2	N1	H7	111.133
C2	N1	H8	111.002	C2	C3	C4	113.785
C2	C3	H11	110.729	C2	C3	H12	110.155
C3	C2	H9	109.858	C3	C2	H10	109.408
C3	C4	O5	115.201	C3	C4	O6	122.796
C4	C3	H11	108.087	C4	C3	H12	106.734
C4	O5	H13	108.415	O5	C4	O6	121.968
H7	N1	H8	107.349	H9	C2	H10	107.243
H11	C3	H12	107.055

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

using model chemistry: wB97X-D/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	-0.532
2	C	-0.155
3	C	-0.328
4	C	0.359
5	O	-0.314
6	O	-0.339
7	H	0.233
8	H	0.225
9	H	0.133
10	H	0.151
11	H	0.162
12	H	0.148
13	H	0.258

	x	y	z	Total
	6.471	-1.250	0.575	6.616
CHELPG
AIM
ESP

	x	y	z
x	8.189	0.425	0.089
y	0.425	6.713	-0.019
z	0.089	-0.019	5.521

<r²>	171.285
(<r²>)^1/2	13.088

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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