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	hartrees
Energy at 0K	-322.811410
Energy at 298.15K	-322.821273
HF Energy	-321.859524
Nuclear repulsion energy	246.363650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3413	3.59
2	A	3496	3330	0.03
3	A	3422	3258	542.07
4	A	3152	3002	7.48
5	A	3114	2966	22.49
6	A	3063	2917	7.29
7	A	3048	2902	51.17
8	A	1886	1796	319.01
9	A	1718	1636	36.55
10	A	1565	1491	4.72
11	A	1521	1449	45.74
12	A	1520	1447	282.56
13	A	1456	1387	8.08
14	A	1409	1342	4.97
15	A	1355	1290	3.01
16	A	1332	1268	16.80
17	A	1283	1222	58.47
18	A	1179	1122	6.12
19	A	1116	1062	5.29
20	A	1065	1014	21.10
21	A	1006	958	37.15
22	A	963	917	65.89
23	A	918	874	49.00
24	A	892	850	58.50
25	A	831	791	12.27
26	A	705	671	11.55
27	A	581	554	4.56
28	A	497	473	10.23
29	A	404	385	16.38
30	A	334	318	9.55
31	A	283	270	5.83
32	A	205	195	4.01
33	A	87	83	0.51

Atom	x (Å)	y (Å)	z (Å)
N1	1.934	0.568	0.136
C2	1.354	-0.689	-0.383
C3	0.024	-0.977	0.320
C4	-1.086	0.033	0.030
O5	-0.707	1.326	-0.039
O6	-2.245	-0.298	-0.107
H7	2.713	0.872	-0.448
H8	2.313	0.415	1.072
H9	2.027	-1.552	-0.267
H10	1.182	-0.554	-1.458
H11	-0.361	-1.960	0.031
H12	0.182	-1.001	1.410
H13	0.275	1.378	0.077

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4777	2.4631	3.0691	2.7536	4.2747	1.0199	1.0211	2.1598	2.0896	3.4158	2.6742	1.8469
C2	1.4777		1.5316	2.5785	2.9030	3.6311	2.0701	2.0624	1.1009	1.0975	2.1748	2.1641	2.3762
C3	2.4631	1.5316		1.5295	2.4430	2.4072	3.3522	2.7824	2.1649	2.1634	1.0947	1.1013	2.3807
C4	3.0691	2.5785	1.5295		1.3486	1.2129	3.9200	3.5760	3.5067	2.7755	2.1218	2.1414	1.9141
O5	2.7536	2.9030	2.4430	1.3486		2.2372	3.4746	3.3446	3.9767	3.0196	3.3052	2.8822	0.9909
O6	4.2747	3.6311	2.4072	1.2129	2.2372		5.1056	4.7618	4.4556	3.6925	2.5168	2.9477	3.0321
H7	1.0199	2.0701	3.3522	3.9200	3.4746	5.1056		1.6364	2.5256	2.3237	4.2069	3.6554	2.5445
H8	1.0211	2.0624	2.7824	3.5760	3.3446	4.7618	1.6364		2.3966	2.9361	3.7249	2.5806	2.4634
H9	2.1598	1.1009	2.1649	3.5067	3.9767	4.4556	2.5256	2.3966		1.7693	2.4409	2.5527	3.4312
H10	2.0896	1.0975	2.1634	2.7755	3.0196	3.6925	2.3237	2.9361	1.7693		2.5640	3.0696	2.6292
H11	3.4158	2.1748	1.0947	2.1218	3.3052	2.5168	4.2069	3.7249	2.4409	2.5640		1.7649	3.3985
H12	2.6742	2.1641	1.1013	2.1414	2.8822	2.9477	3.6554	2.5806	2.5527	3.0696	1.7649		2.7284
H13	1.8469	2.3762	2.3807	1.9141	0.9909	3.0321	2.5445	2.4634	3.4312	2.6292	3.3985	2.7284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.858	N1	C2	H9	112.959
N1	C2	H10	107.553	C2	N1	H7	110.622
C2	N1	H8	109.895	C2	C3	C4	114.776
C2	C3	H11	110.701	C2	C3	H12	109.470
C3	C2	H9	109.558	C3	C2	H10	109.640
C3	C4	O5	116.028	C3	C4	O6	122.329
C4	C3	H11	106.733	C4	C3	H12	107.862
C4	O5	H13	108.839	O5	C4	O6	121.629
H7	N1	H8	106.594	H9	C2	H10	107.183
H11	C3	H12	106.967

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

using model chemistry: QCISD/6-31G*

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

using model chemistry: QCISD/6-31G*

States and conformations

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