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	hartrees
Energy at 0K	-322.266232
Energy at 298.15K	-322.275798
Nuclear repulsion energy	247.951727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3520	11.92
2	A	3643	3416	35.75
3	A	3635	3409	150.70
4	A	3234	3033	7.37
5	A	3194	2996	30.01
6	A	3131	2936	10.65
7	A	3121	2927	16.15
8	A	1853	1737	236.11
9	A	1790	1678	54.67
10	A	1600	1500	10.21
11	A	1593	1494	3.45
12	A	1519	1424	10.15
13	A	1472	1381	8.78
14	A	1421	1333	236.64
15	A	1387	1301	228.95
16	A	1310	1229	12.97
17	A	1274	1195	8.69
18	A	1215	1140	18.21
19	A	1128	1058	48.66
20	A	1080	1013	0.63
21	A	989	927	45.35
22	A	869	815	169.12
23	A	831	780	220.64
24	A	829	778	5.62
25	A	747	700	12.59
26	A	571	535	8.24
27	A	554	520	2.33
28	A	425	398	3.82
29	A	368	345	9.67
30	A	293	274	11.46
31	A	289	271	16.24
32	A	241	226	0.38
33	A	54	51	0.97

Atom	x (Å)	y (Å)	z (Å)
N1	1.101	1.338	-0.011
C2	1.465	-1.158	-0.233
C3	0.651	-0.011	0.386
C4	-0.847	-0.162	0.060
O5	-1.501	1.006	-0.189
O6	-1.421	-1.245	0.059
H7	1.489	1.385	-0.943
H8	1.701	1.796	0.657
H9	1.052	-2.122	0.065
H10	1.434	-1.100	-1.325
H11	0.721	-0.072	1.477
H12	2.507	-1.097	0.090
H13	-0.854	1.740	-0.180

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5329	1.4766	2.4600	2.6294	3.6111	1.0104	1.0075	3.4612	2.7899	2.0847	2.8136	2.0036
C2	2.5329		1.5371	2.5349	3.6727	2.9021	2.6405	3.0947	1.0897	1.0945	2.1585	1.0925	3.7132
C3	1.4766	1.5371		1.5404	2.4488	2.4335	2.1010	2.1077	2.1723	2.1739	1.0955	2.1707	2.3776
C4	2.4600	2.5349	1.5404		1.3621	1.2258	2.9754	3.2687	2.7289	2.8285	2.1157	3.4822	1.9175
O5	2.6294	3.6727	2.4488	1.3621		2.2668	3.1063	3.4050	4.0457	3.7869	2.9796	4.5352	0.9783
O6	3.6111	2.9021	2.4335	1.2258	2.2668		4.0479	4.3994	2.6234	3.1758	2.8243	3.9308	3.0484
H7	1.0104	2.6405	2.1010	2.9754	3.1063	4.0479		1.6650	3.6744	2.5146	2.9267	2.8744	2.4896
H8	1.0075	3.0947	2.1077	3.2687	3.4050	4.3994	1.6650		4.0152	3.5195	2.2633	3.0561	2.6895
H9	3.4612	1.0897	2.1723	2.7289	4.0457	2.6234	3.6744	4.0152		1.7671	2.5113	1.7801	4.3139
H10	2.7899	1.0945	2.1739	2.8285	3.7869	3.1758	2.5146	3.5195	1.7671		3.0690	1.7764	3.8230
H11	2.0847	2.1585	1.0955	2.1157	2.9796	2.8243	2.9267	2.2633	2.5113	3.0690		2.4828	2.9175
H12	2.8136	1.0925	2.1707	3.4822	4.5352	3.9308	2.8744	3.0561	1.7801	1.7764	2.4828		4.4071
H13	2.0036	3.7132	2.3776	1.9175	0.9783	3.0484	2.4896	2.6895	4.3139	3.8230	2.9175	4.4071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.368	N1	C3	C4	109.234
N1	C3	H11	107.366	C2	C3	C4	110.915
C2	C3	H11	108.999	C3	N1	H7	113.988
C3	N1	H8	114.783	C3	C2	H9	110.423
C3	C2	H10	110.267	C3	C2	H12	110.132
C3	C4	O5	114.931	C3	C4	O6	122.815
C4	C3	H11	105.526	C4	O5	H13	108.930
O5	C4	O6	122.226	H7	N1	H8	111.205
H9	C2	H10	108.008	H9	C2	H12	109.324
H10	C2	H12	108.637

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

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