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	hartrees
Energy at 0K	-322.927252
Energy at 298.15K	-322.937091
Nuclear repulsion energy	246.241637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3458	11.28
2	A	3504	3360	1.49
3	A	3253	3119	771.78
4	A	3160	3030	5.66
5	A	3131	3002	16.63
6	A	3067	2941	6.26
7	A	3062	2936	47.53
8	A	1790	1716	364.79
9	A	1634	1567	25.90
10	A	1505	1444	14.00
11	A	1485	1424	207.74
12	A	1447	1388	7.97
13	A	1403	1346	12.38
14	A	1361	1305	14.12
15	A	1306	1253	5.29
16	A	1280	1228	14.05
17	A	1241	1190	76.76
18	A	1142	1095	9.73
19	A	1092	1047	6.89
20	A	1020	979	8.48
21	A	992	951	86.14
22	A	958	919	10.54
23	A	916	879	23.38
24	A	864	829	51.20
25	A	813	779	12.99
26	A	688	660	7.30
27	A	572	549	2.37
28	A	485	465	8.94
29	A	403	387	12.44
30	A	328	315	6.24
31	A	281	269	9.53
32	A	204	196	5.42
33	A	86	83	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	1.915	0.572	0.140
C2	1.355	-0.697	-0.381
C3	0.017	-0.992	0.311
C4	-1.083	0.034	0.030
O5	-0.677	1.325	-0.045
O6	-2.255	-0.276	-0.101
H7	2.696	0.890	-0.433
H8	2.280	0.436	1.084
H9	2.036	-1.555	-0.247
H10	1.191	-0.567	-1.462
H11	-0.370	-1.973	0.002
H12	0.169	-1.030	1.406
H13	0.312	1.338	0.069

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4821	2.4654	3.0478	2.7058	4.2626	1.0197	1.0212	2.1653	2.0955	3.4235	2.6867	1.7785
C2	1.4821		1.5348	2.5779	2.8865	3.6453	2.0790	2.0710	1.1038	1.1016	2.1795	2.1703	2.3307
C3	2.4654	1.5348		1.5303	2.4452	2.4182	3.3577	2.7856	2.1693	2.1691	1.0993	1.1054	2.3610
C4	3.0478	2.5779	1.5303		1.3555	1.2198	3.9019	3.5471	3.5115	2.7854	2.1300	2.1421	1.9094
O5	2.7058	2.8865	2.4452	1.3555		2.2487	3.4227	3.2879	3.9623	3.0133	3.3129	2.8921	0.9954
O6	4.2626	3.6453	2.4182	1.2198	2.2487		5.0973	4.7416	4.4807	3.7167	2.5388	2.9518	3.0367
H7	1.0197	2.0790	3.3577	3.9019	3.4227	5.0973		1.6379	2.5399	2.3341	4.2179	3.6684	2.4770
H8	1.0212	2.0710	2.7856	3.5471	3.2879	4.7416	1.6379		2.4077	2.9462	3.7420	2.5908	2.3913
H9	2.1653	1.1038	2.1693	3.5115	3.9623	4.4807	2.5399	2.4077		1.7802	2.4553	2.5488	3.3828
H10	2.0955	1.1016	2.1691	2.7854	3.0133	3.7167	2.3341	2.9462	1.7802		2.5609	3.0799	2.5974
H11	3.4235	2.1795	1.0993	2.1300	3.3129	2.5388	4.2179	3.7420	2.4553	2.5609		1.7752	3.3811
H12	2.6867	2.1703	1.1054	2.1421	2.8921	2.9518	3.6684	2.5908	2.5488	3.0799	1.7752		2.7226
H13	1.7785	2.3307	2.3610	1.9094	0.9954	3.0367	2.4770	2.3913	3.3828	2.5974	3.3811	2.7226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.598	N1	C2	H9	112.905
N1	C2	H10	107.478	C2	N1	H7	111.048
C2	N1	H8	110.279	C2	C3	C4	114.502
C2	C3	H11	110.583	C2	C3	H12	109.508
C3	C2	H9	109.512	C3	C2	H10	109.628
C3	C4	O5	115.708	C3	C4	O6	122.716
C4	C3	H11	107.057	C4	C3	H12	107.638
C4	O5	H13	107.639	O5	C4	O6	121.568
H7	N1	H8	106.747	H9	C2	H10	107.647
H11	C3	H12	107.262

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

using model chemistry: MP2/aug-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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All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

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