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	hartrees
Energy at 0K	-323.675465
Energy at 298.15K	-323.685373
HF Energy	-323.675465
Nuclear repulsion energy	247.491950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3487	12.97
2	A	3565	3396	1.38
3	A	3354	3195	793.13
4	A	3160	3011	5.57
5	A	3120	2972	20.92
6	A	3065	2920	6.64
7	A	3054	2910	56.30
8	A	1876	1787	465.66
9	A	1668	1589	43.77
10	A	1528	1456	10.76
11	A	1501	1430	291.58
12	A	1474	1404	11.39
13	A	1433	1365	7.11
14	A	1382	1317	11.11
15	A	1326	1263	6.28
16	A	1316	1253	29.27
17	A	1269	1209	55.99
18	A	1164	1109	6.54
19	A	1104	1052	8.19
20	A	1031	982	12.82
21	A	1005	957	100.16
22	A	969	923	24.37
23	A	923	879	24.57
24	A	880	838	54.29
25	A	826	787	23.40
26	A	702	669	10.99
27	A	580	553	2.82
28	A	498	474	9.48
29	A	410	391	13.59
30	A	332	317	8.35
31	A	287	274	8.77
32	A	209	199	4.78
33	A	87	83	0.73

Atom	x (Å)	y (Å)	z (Å)
N1	1.828	0.614	0.001
C2	1.360	-0.748	-0.305
C3	0.015	-0.993	0.378
C4	-1.054	0.032	0.019
O5	-0.654	1.310	0.031
O6	-2.199	-0.272	-0.213
H7	2.610	0.880	-0.589
H8	2.133	0.695	0.966
H9	2.067	-1.541	-0.028
H10	1.232	-0.793	-1.391
H11	-0.367	-1.986	0.130
H12	0.130	-0.958	1.469
H13	0.286	1.355	0.336

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4724	2.4526	2.9400	2.5777	4.1285	1.0147	1.0155	2.1681	2.0667	3.4052	2.7407	1.7433
C2	1.4724		1.5289	2.5575	2.8994	3.5918	2.0720	2.0723	1.0973	1.0946	2.1691	2.1692	2.4471
C3	2.4526	1.5289		1.5239	2.4237	2.4017	3.3438	2.7717	2.1628	2.1571	1.0919	1.0976	2.3644
C4	2.9400	2.5575	1.5239		1.3394	1.2069	3.8093	3.3898	3.4951	2.8096	2.1344	2.1176	1.9094
O5	2.5777	2.8994	2.4237	1.3394		2.2247	3.3498	3.0028	3.9413	3.1627	3.3100	2.7973	0.9890
O6	4.1285	3.5918	2.4017	1.2069	2.2247		4.9589	4.5918	4.4544	3.6649	2.5317	2.9530	3.0201
H7	1.0147	2.0720	3.3438	3.8093	3.3498	4.9589		1.6368	2.5431	2.3108	4.1944	3.7099	2.5459
H8	1.0155	2.0723	2.7717	3.3898	3.0028	4.5918	1.6368		2.4473	2.9291	3.7596	2.6450	2.0598
H9	2.1681	1.0973	2.1628	3.4951	3.9413	4.4544	2.5431	2.4473		1.7646	2.4799	2.5171	3.4189
H10	2.0667	1.0946	2.1571	2.8096	3.1627	3.6649	2.3108	2.9291	1.7646		2.5089	3.0698	2.9140
H11	3.4052	2.1691	1.0919	2.1344	3.3100	2.5317	4.1944	3.7596	2.4799	2.5089		1.7601	3.4103
H12	2.7407	2.1692	1.0976	2.1176	2.7973	2.9530	3.7099	2.6450	2.5171	3.0698	1.7601		2.5800
H13	1.7433	2.4471	2.3644	1.9094	0.9890	3.0201	2.5459	2.0598	3.4189	2.9140	3.4103	2.5800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.590	N1	C2	H9	114.270
N1	C2	H10	106.304	C2	N1	H7	111.512
C2	N1	H8	111.477	C2	C3	C4	113.808
C2	C3	H11	110.604	C2	C3	H12	110.275
C3	C2	H9	109.787	C3	C2	H10	109.506
C3	C4	O5	115.506	C3	C4	O6	122.740
C4	C3	H11	108.226	C4	C3	H12	106.625
C4	O5	H13	109.257	O5	C4	O6	121.694
H7	N1	H8	107.460	H9	C2	H10	107.230
H11	C3	H12	107.004

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.779
2	C	-0.191
3	C	-0.301
4	C	0.406
5	O	-0.459
6	O	-0.466
7	H	0.321
8	H	0.322
9	H	0.160
10	H	0.177
11	H	0.199
12	H	0.187
13	H	0.424

	x	y	z	Total
	6.826	-1.405	0.596	6.994
CHELPG
AIM
ESP

	x	y	z
x	9.032	0.384	0.132
y	0.384	7.411	-0.025
z	0.132	-0.025	6.002

<r²>	172.172
(<r²>)^1/2	13.121

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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