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	hartrees
Energy at 0K	-323.885045
Energy at 298.15K	-323.894457
HF Energy	-323.885045
Nuclear repulsion energy	249.862691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3590	3473	11.40
2	A	3506	3392	1.61
3	A	3467	3354	266.61
4	A	3128	3026	6.19
5	A	3092	2992	25.41
6	A	3040	2941	15.08
7	A	3030	2931	10.09
8	A	1830	1770	329.79
9	A	1657	1604	29.89
10	A	1502	1453	9.72
11	A	1492	1443	2.99
12	A	1411	1365	73.70
13	A	1404	1358	311.57
14	A	1389	1344	9.68
15	A	1313	1270	9.15
16	A	1233	1193	11.01
17	A	1207	1168	23.19
18	A	1142	1105	12.12
19	A	1074	1039	41.60
20	A	1019	986	0.65
21	A	936	906	36.20
22	A	873	844	66.00
23	A	840	813	103.05
24	A	801	775	5.77
25	A	737	713	9.06
26	A	568	550	3.63
27	A	528	511	1.42
28	A	405	392	3.81
29	A	350	338	11.08
30	A	276	267	12.28
31	A	267	259	16.58
32	A	229	221	0.38
33	A	57	55	0.80

Atom	x (Å)	y (Å)	z (Å)
N1	1.105	1.333	0.012
C2	1.447	-1.168	-0.237
C3	0.646	-0.022	0.373
C4	-0.860	-0.153	0.055
O5	-1.469	1.014	-0.192
O6	-1.447	-1.202	0.067
H7	1.450	1.356	-0.942
H8	1.860	1.642	0.609
H9	1.011	-2.125	0.042
H10	1.441	-1.104	-1.327
H11	0.700	-0.091	1.462
H12	2.482	-1.135	0.105
H13	-0.751	1.688	-0.185

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5363	1.4754	2.4633	2.6008	3.5972	1.0146	1.0117	3.4588	2.8009	2.0720	2.8279	1.8996
C2	2.5363		1.5249	2.5372	3.6421	2.9105	2.6203	2.9636	1.0877	1.0920	2.1459	1.0901	3.6041
C3	1.4754	1.5249		1.5444	2.4217	2.4220	2.0671	2.0740	2.1592	2.1658	1.0933	2.1635	2.2775
C4	2.4633	2.5372	1.5444		1.3394	1.2023	2.9333	3.3058	2.7182	2.8476	2.1019	3.4834	1.8594
O5	2.6008	3.6421	2.4217	1.3394		2.2314	3.0324	3.4811	4.0071	3.7737	2.9433	4.5072	0.9840
O6	3.5972	2.9105	2.4220	1.2023	2.2314		3.9941	4.3958	2.6261	3.2086	2.7916	3.9298	2.9829
H7	1.0146	2.6203	2.0671	2.9333	3.0324	3.9941		1.6297	3.6432	2.4900	2.9041	2.8924	2.3510
H8	1.0117	2.9636	2.0740	3.3058	3.4811	4.3958	1.6297		3.9028	3.3864	2.2532	2.8906	2.7299
H9	3.4588	1.0877	2.1592	2.7182	4.0071	2.6261	3.6432	3.9028		1.7606	2.5002	1.7735	4.2061
H10	2.8009	1.0920	2.1658	2.8476	3.7737	3.2086	2.4900	3.3864	1.7606		3.0587	1.7705	3.7289
H11	2.0720	2.1459	1.0933	2.1019	2.9433	2.7916	2.9041	2.2532	2.5002	3.0587		2.4713	2.8255
H12	2.8279	1.0901	2.1635	3.4834	4.5072	3.9298	2.8924	2.8906	1.7735	1.7705	2.4713		4.3018
H13	1.8996	3.6041	2.2775	1.8594	0.9840	2.9829	2.3510	2.7299	4.2061	3.7289	2.8255	4.3018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.407	N1	C3	C4	109.299
N1	C3	H11	106.591	C2	C3	C4	111.510
C2	C3	H11	108.975	C3	N1	H7	110.870
C3	N1	H8	111.649	C3	C2	H9	110.355
C3	C2	H10	110.618	C3	C2	H12	110.547
C3	C4	O5	114.047	C3	C4	O6	123.234
C4	C3	H11	104.363	C4	O5	H13	105.286
O5	C4	O6	122.683	H7	N1	H8	107.082
H9	C2	H10	107.746	H9	C2	H12	109.047
H10	C2	H12	108.454

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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