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	hartrees
Energy at 0K	-62.947565
Energy at 298.15K	-62.957437
Nuclear repulsion energy	136.967178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3488	3.19
2	A	3465	3377	0.36
3	A	3098	3019	15.38
4	A	3070	2992	31.50
5	A	3001	2924	23.22
6	A	2993	2917	40.24
7	A	2835	2762	849.32
8	A	1711	1668	345.88
9	A	1692	1649	102.11
10	A	1529	1490	8.26
11	A	1491	1453	21.69
12	A	1468	1431	191.76
13	A	1411	1375	17.57
14	A	1366	1331	8.23
15	A	1309	1275	4.31
16	A	1280	1247	15.97
17	A	1212	1181	120.44
18	A	1146	1117	19.65
19	A	1115	1086	122.79
20	A	1069	1042	13.39
21	A	989	964	25.02
22	A	942	918	9.09
23	A	901	878	46.19
24	A	846	825	94.25
25	A	789	769	9.35
26	A	662	645	10.14
27	A	546	532	2.95
28	A	481	469	9.23
29	A	420	410	10.40
30	A	348	339	2.66
31	A	304	296	12.23
32	A	200	195	7.74
33	A	89	87	0.24

Atom	x (Å)	y (Å)	z (Å)
N1	1.908	0.577	0.124
C2	1.365	-0.742	-0.357
C3	-0.009	-1.035	0.306
C4	-1.087	0.042	0.027
O5	-0.612	1.338	-0.029
O6	-2.296	-0.229	-0.113
H7	2.616	0.973	-0.493
H8	2.259	0.542	1.082
H9	2.057	-1.573	-0.158
H10	1.242	-0.662	-1.444
H11	-0.403	-1.996	-0.040
H12	0.115	-1.113	1.398
H13	0.409	1.336	0.061

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5049	2.5113	3.0445	2.6366	4.2869	1.0191	1.0207	2.1732	2.1064	3.4620	2.7740	1.6816
C2	1.5049		1.5531	2.6025	2.8871	3.7042	2.1268	2.1254	1.1000	1.0968	2.1902	2.1863	2.3247
C3	2.5113	1.5531		1.5495	2.4711	2.4609	3.3999	2.8690	2.1848	2.1829	1.0944	1.1018	2.4206
C4	3.0445	2.6025	1.5495		1.3817	1.2461	3.8535	3.5439	3.5397	2.8429	2.1504	2.1583	1.9792
O5	2.6366	2.8871	2.4711	1.3817		2.3014	3.2806	3.1791	3.9509	3.0713	3.3399	2.9276	1.0248
O6	4.2869	3.7042	2.4609	1.2461	2.3014		5.0704	4.7711	4.5560	3.8042	2.5906	2.9791	3.1299
H7	1.0191	2.1268	3.3999	3.8535	3.2806	5.0704		1.6718	2.6277	2.3376	4.2578	3.7661	2.3036
H8	1.0207	2.1254	2.8690	3.5439	3.1791	4.7711	1.6718		2.4601	2.9772	3.8449	2.7267	2.2571
H9	2.1732	1.1000	2.1848	3.5397	3.9509	4.5560	2.6277	2.4601		1.7739	2.4990	2.5314	3.3506
H10	2.1064	1.0968	2.1829	2.8429	3.0713	3.8042	2.3376	2.9772	1.7739		2.5402	3.0903	2.6361
H11	3.4620	2.1902	1.0944	2.1504	3.3399	2.5906	4.2578	3.8449	2.4990	2.5402		1.7653	3.4310
H12	2.7740	2.1863	1.1018	2.1583	2.9276	2.9791	3.7661	2.7267	2.5314	3.0903	1.7653		2.8062
H13	1.6816	2.3247	2.4206	1.9792	1.0248	3.1299	2.3036	2.2571	3.3506	2.6361	3.4310	2.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.408	N1	C2	H9	112.144
N1	C2	H10	107.075	C2	N1	H7	113.442
C2	N1	H8	113.208	C2	C3	C4	114.033
C2	C3	H11	110.440	C2	C3	H12	109.708
C3	C2	H9	109.696	C3	C2	H10	109.726
C3	C4	O5	114.808	C3	C4	O6	122.986
C4	C3	H11	107.602	C4	C3	H12	107.795
C4	O5	H13	109.767	O5	C4	O6	122.193
H7	N1	H8	110.094	H9	C2	H10	107.703
H11	C3	H12	106.986

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

using model chemistry: B3LYP/CEP-121G

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	-0.660
2	C	-0.260
3	C	-0.362
4	C	0.118
5	O	-0.342
6	O	-0.158
7	H	0.307
8	H	0.296
9	H	0.163
10	H	0.182
11	H	0.184
12	H	0.170
13	H	0.363

	x	y	z	Total
	7.550	-1.873	0.662	7.807
CHELPG
AIM
ESP

	x	y	z
x	8.741	0.517	0.162
y	0.517	7.031	-0.027
z	0.162	-0.027	5.639

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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