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	hartrees
Energy at 0K	-322.816354
Energy at 298.15K	-322.825977
HF Energy	-321.861366
Nuclear repulsion energy	250.243431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3408	4.63
2	A	3606	3384	206.49
3	A	3539	3320	5.18
4	A	3219	3021	5.93
5	A	3182	2986	23.12
6	A	3108	2917	20.30
7	A	3104	2912	3.20
8	A	1951	1830	263.16
9	A	1734	1627	42.23
10	A	1559	1462	17.30
11	A	1551	1455	2.84
12	A	1494	1402	437.15
13	A	1472	1381	10.65
14	A	1448	1359	13.98
15	A	1385	1300	33.80
16	A	1296	1216	7.07
17	A	1270	1192	9.33
18	A	1202	1128	6.74
19	A	1149	1078	59.22
20	A	1055	990	0.59
21	A	987	926	77.97
22	A	939	881	63.41
23	A	851	798	58.16
24	A	829	778	68.33
25	A	756	709	13.61
26	A	571	536	9.19
27	A	550	516	0.96
28	A	424	398	6.55
29	A	380	357	19.57
30	A	304	285	16.52
31	A	292	274	13.55
32	A	239	224	0.87
33	A	75	70	1.33

Atom	x (Å)	y (Å)	z (Å)
N1	1.046	1.366	-0.065
C2	1.484	-1.124	-0.169
C3	0.642	0.025	0.375
C4	-0.845	-0.178	0.051
O5	-1.524	0.962	-0.112
O6	-1.360	-1.265	-0.013
H7	1.322	1.347	-1.044
H8	1.846	1.697	0.466
H9	1.108	-2.082	0.196
H10	1.441	-1.140	-1.264
H11	0.696	0.021	1.472
H12	2.527	-1.006	0.138
H13	-0.867	1.683	-0.061

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5310	1.4679	2.4443	2.6019	3.5655	1.0180	1.0154	3.4587	2.8065	2.0718	2.8039	1.9383
C2	2.5310		1.5249	2.5231	3.6611	2.8516	2.6264	2.9146	1.0914	1.0952	2.1507	1.0944	3.6631
C3	1.4679	1.5249		1.5355	2.4099	2.4131	2.0549	2.0621	2.1655	2.1636	1.0981	2.1614	2.2838
C4	2.4443	2.5231	1.5355		1.3375	1.2038	2.8677	3.3061	2.7313	2.8074	2.1048	3.4732	1.8655
O5	2.6019	3.6611	2.4099	1.3375		2.2350	3.0198	3.4972	4.0363	3.8133	2.8843	4.5109	0.9775
O6	3.5655	2.8516	2.4131	1.2038	2.2350		3.8831	4.3908	2.6087	3.0707	2.8429	3.8989	2.9895
H7	1.0180	2.6264	2.0549	2.8677	3.0198	3.8831		1.6361	3.6524	2.4995	2.9119	2.8955	2.4229
H8	1.0154	2.9146	2.0621	3.3061	3.4972	4.3908	1.6361		3.8597	3.3472	2.2680	2.8064	2.7631
H9	3.4587	1.0914	2.1655	2.7313	4.0363	2.6087	3.6524	3.8597		1.7685	2.4942	1.7818	4.2597
H10	2.8065	1.0952	2.1636	2.8074	3.8133	3.0707	2.4995	3.3472	1.7685		3.0636	1.7782	3.8400
H11	2.0718	2.1507	1.0981	2.1048	2.8843	2.8429	2.9119	2.2680	2.4942	3.0636		2.4873	2.7481
H12	2.8039	1.0944	2.1614	3.4732	4.5109	3.8989	2.8955	2.8064	1.7818	1.7782	2.4873		4.3345
H13	1.9383	3.6631	2.2838	1.8655	0.9775	2.9895	2.4229	2.7631	4.2597	3.8400	2.7481	4.3345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.481	N1	C3	C4	108.927
N1	C3	H11	106.804	C2	C3	C4	111.056
C2	C3	H11	109.072	C3	N1	H7	110.198
C3	N1	H8	110.964	C3	C2	H9	110.633
C3	C2	H10	110.251	C3	C2	H12	110.128
C3	C4	O5	113.850	C3	C4	O6	123.048
C4	C3	H11	104.890	C4	O5	H13	106.341
O5	C4	O6	123.071	H7	N1	H8	107.150
H9	C2	H10	107.955	H9	C2	H12	109.210
H10	C2	H12	108.608

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)

using model chemistry: MP3=FULL/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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All results from a given calculation for CH3CH(NH2)COOH (Alanine)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)