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	hartrees
Energy at 0K	-322.887397
Energy at 298.15K	-322.897012
Nuclear repulsion energy	249.545089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3519	226.10
2	A	3606	3450	5.40
3	A	3514	3362	1.83
4	A	3187	3049	7.91
5	A	3152	3016	25.47
6	A	3074	2941	14.20
7	A	3071	2938	15.40
8	A	1934	1850	267.07
9	A	1669	1597	30.07
10	A	1502	1437	70.91
11	A	1492	1427	2.64
12	A	1480	1416	345.68
13	A	1426	1364	5.99
14	A	1413	1351	11.93
15	A	1356	1297	20.65
16	A	1271	1216	11.35
17	A	1243	1189	11.22
18	A	1182	1131	6.51
19	A	1134	1085	53.94
20	A	1030	986	0.65
21	A	966	924	70.04
22	A	930	890	38.58
23	A	838	802	26.54
24	A	813	778	70.22
25	A	749	717	12.21
26	A	568	544	8.39
27	A	542	519	0.88
28	A	416	398	6.40
29	A	370	354	18.15
30	A	306	293	13.06
31	A	286	273	13.38
32	A	238	227	1.02
33	A	80	77	1.33

Atom	x (Å)	y (Å)	z (Å)
N1	1.025	1.389	-0.086
C2	1.510	-1.109	-0.146
C3	0.643	0.040	0.374
C4	-0.847	-0.190	0.049
O5	-1.554	0.943	-0.085
O6	-1.340	-1.284	-0.039
H7	1.298	1.338	-1.073
H8	1.861	1.700	0.411
H9	1.139	-2.073	0.233
H10	1.478	-1.146	-1.251
H11	0.691	0.059	1.481
H12	2.560	-0.975	0.170
H13	-0.887	1.656	-0.035

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5448	1.4753	2.4526	2.6168	3.5694	1.0248	1.0216	3.4786	2.8259	2.0825	2.8297	1.9310
C2	2.5448		1.5304	2.5380	3.6884	2.8582	2.6246	2.8848	1.1014	1.1058	2.1639	1.1043	3.6609
C3	1.4753	1.5304		1.5430	2.4196	2.4205	2.0511	2.0590	2.1752	2.1781	1.1080	2.1781	2.2627
C4	2.4526	2.5380	1.5430		1.3421	1.2034	2.8627	3.3224	2.7433	2.8304	2.1165	3.4986	1.8481
O5	2.6168	3.6884	2.4196	1.3421		2.2383	3.0436	3.5326	4.0560	3.8621	2.8765	4.5460	0.9772
O6	3.5694	2.8582	2.4205	1.2034	2.2383		3.8607	4.3995	2.6157	3.0711	2.8704	3.9180	2.9748
H7	1.0248	2.6246	2.0511	2.8627	3.0436	3.8607		1.6280	3.6562	2.4966	2.9200	2.9129	2.4399
H8	1.0216	2.8848	2.0590	3.3224	3.5326	4.3995	1.6280		3.8460	3.3179	2.2819	2.7750	2.7841
H9	3.4786	1.1014	2.1752	2.7433	4.0560	2.6157	3.6562	3.8460		1.7830	2.5105	1.7975	4.2523
H10	2.8259	1.1058	2.1781	2.8304	3.8621	3.0711	2.4966	3.3179	1.7830		3.0878	1.7943	3.8629
H11	2.0825	2.1639	1.1080	2.1165	2.8765	2.8704	2.9200	2.2819	2.5105	3.0878		2.5058	2.7089
H12	2.8297	1.1043	2.1781	3.4986	4.5460	3.9180	2.9129	2.7750	1.7975	1.7943	2.5058		4.3407
H13	1.9310	3.6609	2.2627	1.8481	0.9772	2.9748	2.4399	2.7841	4.2523	3.8629	2.7089	4.3407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.683	N1	C3	C4	108.676
N1	C3	H11	106.575	C2	C3	C4	111.336
C2	C3	H11	109.154	C3	N1	H7	108.911
C3	N1	H8	109.770	C3	C2	H9	110.414
C3	C2	H10	110.392	C3	C2	H12	110.481
C3	C4	O5	113.810	C3	C4	O6	123.130
C4	C3	H11	104.755	C4	O5	H13	104.558
O5	C4	O6	123.027	H7	N1	H8	105.410
H9	C2	H10	107.762	H9	C2	H12	109.160
H10	C2	H12	108.564

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

using model chemistry: CCD/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 CH3CH(NH2)COOH (Alanine)

using model chemistry: CCD/cc-pVDZ

States and conformations

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