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	hartrees
Energy at 0K	-321.958800
Energy at 298.15K	-321.968808
Nuclear repulsion energy	246.286092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3496	3374	5.72
2	A	3402	3283	1.48
3	A	3147	3036	5.75
4	A	3117	3007	15.57
5	A	3050	2942	16.15
6	A	3045	2938	27.03
7	A	2495	2407	973.05
8	A	1809	1745	419.71
9	A	1702	1642	31.66
10	A	1596	1540	202.41
11	A	1558	1504	19.04
12	A	1523	1469	8.43
13	A	1424	1374	11.03
14	A	1379	1330	4.74
15	A	1336	1289	4.49
16	A	1300	1255	12.98
17	A	1220	1177	92.75
18	A	1216	1173	130.41
19	A	1165	1124	31.23
20	A	1057	1020	10.61
21	A	1009	974	12.85
22	A	956	922	9.07
23	A	916	884	33.09
24	A	848	819	49.66
25	A	791	763	13.18
26	A	694	670	13.74
27	A	571	551	4.57
28	A	494	476	11.52
29	A	431	415	9.75
30	A	371	358	11.84
31	A	344	332	9.12
32	A	209	201	4.87
33	A	92	88	0.40

Atom	x (Å)	y (Å)	z (Å)
N1	1.873	0.576	0.147
C2	1.343	-0.736	-0.373
C3	-0.011	-1.033	0.299
C4	-1.080	0.055	0.022
O5	-0.589	1.315	-0.050
O6	-2.271	-0.216	-0.091
H7	2.617	0.960	-0.444
H8	2.205	0.493	1.114
H9	2.049	-1.559	-0.206
H10	1.201	-0.615	-1.451
H11	-0.415	-1.984	-0.052
H12	0.131	-1.112	1.386
H13	0.461	1.281	0.065

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5072	2.4820	3.0010	2.5770	4.2248	1.0245	1.0261	2.1719	2.1030	3.4394	2.7237	1.5796
C2	1.5072		1.5406	2.5796	2.8358	3.6621	2.1214	2.1123	1.0969	1.0937	2.1803	2.1694	2.2441
C3	2.4820	1.5406		1.5506	2.4434	2.4347	3.3803	2.8110	2.1844	2.1688	1.0916	1.0994	2.3731
C4	3.0010	2.5796	1.5506		1.3547	1.2260	3.8345	3.4894	3.5278	2.7966	2.1461	2.1653	1.9697
O5	2.5770	2.8358	2.4434	1.3547		2.2747	3.2488	3.1362	3.9038	2.9813	3.3039	2.9103	1.0563
O6	4.2248	3.6621	2.4347	1.2260	2.2747		5.0391	4.6887	4.5247	3.7497	2.5637	2.9584	3.1185
H7	1.0245	2.1214	3.3803	3.8345	3.2488	5.0391		1.6776	2.5931	2.3447	4.2440	3.7173	2.2382
H8	1.0261	2.1123	2.8110	3.4894	3.1362	4.6887	1.6776		2.4450	2.9685	3.7895	2.6360	2.1824
H9	2.1719	1.0969	2.1844	3.5278	3.9038	4.5247	2.5931	2.4450		1.7771	2.5045	2.5325	3.2648
H10	2.1030	1.0937	2.1688	2.7966	2.9813	3.7497	2.3447	2.9685	1.7771		2.5379	3.0724	2.5373
H11	3.4394	2.1803	1.0916	2.1461	3.3039	2.5637	4.2440	3.7895	2.5045	2.5379		1.7693	3.3825
H12	2.7237	2.1694	1.0994	2.1653	2.9103	2.9584	3.7173	2.6360	2.5325	3.0724	1.7693		2.7528
H13	1.5796	2.2441	2.3731	1.9697	1.0563	3.1185	2.2382	2.1824	3.2648	2.5373	3.3825	2.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.044	N1	C2	H9	112.068
N1	C2	H10	106.829	C2	N1	H7	112.440
C2	N1	H8	111.571	C2	C3	C4	113.130
C2	C3	H11	110.700	C2	C3	H12	109.381
C3	C2	H9	110.709	C3	C2	H10	109.664
C3	C4	O5	114.329	C3	C4	O6	122.101
C4	C3	H11	107.360	C4	C3	H12	108.388
C4	O5	H13	108.934	O5	C4	O6	123.552
H7	N1	H8	109.791	H9	C2	H10	108.433
H11	C3	H12	107.708

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

using model chemistry: B3LYP/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	-0.690
2	C	-0.259
3	C	-0.501
4	C	0.657
5	O	-0.598
6	O	-0.492
7	H	0.305
8	H	0.300
9	H	0.205
10	H	0.232
11	H	0.232
12	H	0.219
13	H	0.390

	x	y	z	Total
	7.211	-1.524	0.605	7.395
CHELPG
AIM
ESP

	x	y	z
x	7.383	0.590	0.134
y	0.590	5.723	-0.050
z	0.134	-0.050	4.570

<r²>	170.724
(<r²>)^1/2	13.066

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

using model chemistry: B3LYP/3-21G

States and conformations

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