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	hartrees
Energy at 0K	-320.717238
Energy at 298.15K	-320.727186
Nuclear repulsion energy	244.808655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3400	1.67
2	A	3405	3311	0.44
3	A	3131	3044	6.56
4	A	3099	3013	17.65
5	A	3046	2962	6.40
6	A	3036	2952	195.48
7	A	3019	2935	587.01
8	A	1846	1795	260.58
9	A	1740	1692	29.36
10	A	1585	1541	19.65
11	A	1556	1513	232.24
12	A	1548	1505	7.72
13	A	1445	1405	10.25
14	A	1397	1359	3.67
15	A	1356	1319	3.72
16	A	1316	1280	15.02
17	A	1234	1199	117.61
18	A	1184	1151	21.17
19	A	1088	1058	132.21
20	A	1078	1048	26.61
21	A	1024	995	24.85
22	A	972	946	3.97
23	A	925	899	41.10
24	A	858	835	41.43
25	A	798	775	10.26
26	A	700	680	9.73
27	A	574	558	3.13
28	A	490	476	10.76
29	A	416	404	13.53
30	A	349	339	5.66
31	A	318	309	10.86
32	A	211	205	5.01
33	A	87	85	0.26

Atom	x (Å)	y (Å)	z (Å)
N1	1.913	0.570	0.140
C2	1.340	-0.724	-0.395
C3	0.003	-1.019	0.332
C4	-1.088	0.043	0.031
O5	-0.630	1.332	-0.036
O6	-2.270	-0.245	-0.113
H7	2.661	0.930	-0.463
H8	2.278	0.439	1.090
H9	2.032	-1.573	-0.280
H10	1.151	-0.576	-1.466
H11	-0.402	-1.990	0.024
H12	0.179	-1.049	1.419
H13	0.382	1.337	0.081

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5139	2.4929	3.0490	2.6609	4.2701	1.0250	1.0264	2.1874	2.1154	3.4535	2.6962	1.7141
C2	1.5139		1.5505	2.5815	2.8701	3.6529	2.1181	2.1074	1.1010	1.0977	2.1931	2.1786	2.3229
C3	2.4929	1.5505		1.5516	2.4619	2.4419	3.3905	2.8070	2.1908	2.1789	1.0955	1.1019	2.3996
C4	3.0490	2.5815	1.5516		1.3688	1.2259	3.8833	3.5506	3.5270	2.7630	2.1455	2.1736	1.9584
O5	2.6609	2.8701	2.4619	1.3688		2.2765	3.3427	3.2437	3.9475	2.9757	3.3296	2.9052	1.0185
O6	4.2701	3.6529	2.4419	1.2259	2.2765		5.0813	4.7544	4.5055	3.6936	2.5600	2.9989	3.0943
H7	1.0250	2.1181	3.3905	3.8833	3.3427	5.0813		1.6729	2.5873	2.3570	4.2590	3.6903	2.3783
H8	1.0264	2.1074	2.8070	3.5506	3.2437	4.7544	1.6729		2.4472	2.9728	3.7705	2.5943	2.3282
H9	2.1874	1.1010	2.1908	3.5270	3.9475	4.5055	2.5873	2.4472		1.7827	2.4875	2.5682	3.3650
H10	2.1154	1.0977	2.1789	2.7630	2.9757	3.6936	2.3570	2.9728	1.7827		2.5748	3.0813	2.5779
H11	3.4535	2.1931	1.0955	2.1455	3.3296	2.5600	4.2590	3.7705	2.4875	2.5748		1.7797	3.4182
H12	2.6962	2.1786	1.1019	2.1736	2.9052	2.9989	3.6903	2.5943	2.5682	3.0813	1.7797		2.7433
H13	1.7141	2.3229	2.3996	1.9584	1.0185	3.0943	2.3783	2.3282	3.3650	2.5779	3.4182	2.7433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.875	N1	C2	H9	112.597
N1	C2	H10	107.120	C2	N1	H7	111.630
C2	N1	H8	110.649	C2	C3	C4	112.642
C2	C3	H11	110.782	C2	C3	H12	109.271
C3	C2	H9	110.275	C3	C2	H10	109.543
C3	C4	O5	114.775	C3	C4	O6	122.655
C4	C3	H11	107.026	C4	C3	H12	108.820
C4	O5	H13	109.360	O5	C4	O6	122.560
H7	N1	H8	109.273	H9	C2	H10	108.351
H11	C3	H12	108.172

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

using model chemistry: CCD/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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All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: CCD/3-21G

States and conformations

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