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	hartrees
Energy at 0K	-323.632046
Energy at 298.15K	-323.641363
HF Energy	-323.632046
Nuclear repulsion energy	246.980558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3415	1.12
2	A	3355	3327	0.75
3	A	3170	3144	245.41
4	A	3070	3046	8.01
5	A	3033	3009	33.20
6	A	2974	2950	28.53
7	A	2966	2942	5.00
8	A	1790	1775	239.90
9	A	1650	1636	24.68
10	A	1491	1479	8.55
11	A	1482	1470	3.69
12	A	1421	1410	363.11
13	A	1392	1381	3.40
14	A	1364	1353	11.01
15	A	1293	1282	7.44
16	A	1200	1190	3.22
17	A	1176	1167	22.61
18	A	1108	1099	12.08
19	A	1055	1047	48.83
20	A	999	991	1.84
21	A	934	926	78.36
22	A	890	882	65.64
23	A	841	834	68.78
24	A	767	761	6.51
25	A	701	696	6.94
26	A	543	538	4.21
27	A	507	503	0.49
28	A	398	395	5.27
29	A	354	352	17.91
30	A	300	297	17.37
31	A	267	265	12.74
32	A	217	215	0.30
33	A	76	76	1.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.066	1.380	-0.060
C2	1.505	-1.148	-0.171
C3	0.652	0.020	0.372
C4	-0.863	-0.180	0.052
O5	-1.531	0.984	-0.115
O6	-1.400	-1.271	-0.010
H7	1.341	1.377	-1.049
H8	1.870	1.718	0.475
H9	1.127	-2.112	0.198
H10	1.470	-1.176	-1.273
H11	0.710	0.017	1.476
H12	2.556	-1.035	0.140
H13	-0.846	1.697	-0.066

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5679	1.4858	2.4835	2.6270	3.6206	1.0258	1.0235	3.5019	2.8572	2.0843	2.8446	1.9386
C2	2.5679		1.5447	2.5680	3.7098	2.9119	2.6784	2.9607	1.0989	1.1031	2.1680	1.1022	3.6926
C3	1.4858	1.5447		1.5611	2.4348	2.4537	2.0819	2.0929	2.1913	2.1920	1.1057	2.1894	2.2912
C4	2.4835	2.5680	1.5611		1.3524	1.2171	2.9146	3.3547	2.7779	2.8627	2.1307	3.5258	1.8813
O5	2.6270	3.7098	2.4348	1.3524		2.2612	3.0448	3.5286	4.0927	3.8747	2.9130	4.5655	0.9894
O6	3.6206	2.9119	2.4537	1.2171	2.2612		3.9498	4.4569	2.6719	3.1376	2.8841	3.9661	3.0199
H7	1.0258	2.6784	2.0819	2.9146	3.0448	3.9498		1.6483	3.7112	2.5657	2.9362	2.9511	2.4191
H8	1.0235	2.9607	2.0929	3.3547	3.5286	4.4569	1.6483		3.9116	3.4041	2.2900	2.8571	2.7699
H9	3.5019	1.0989	2.1913	2.7779	4.0927	2.6719	3.7112	3.9116		1.7769	2.5181	1.7902	4.2986
H10	2.8572	1.1031	2.1920	2.8627	3.8747	3.1376	2.5657	3.4041	1.7769		3.0914	1.7875	3.8833
H11	2.0843	2.1680	1.1057	2.1307	2.9130	2.8841	2.9362	2.2900	2.5181	3.0914		2.5098	2.7611
H12	2.8446	1.1022	2.1894	3.5258	4.5655	3.9661	2.9511	2.8571	1.7902	1.7875	2.5098		4.3688
H13	1.9386	3.6926	2.2912	1.8813	0.9894	3.0199	2.4191	2.7699	4.2986	3.8833	2.7611	4.3688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.835	N1	C3	C4	109.171
N1	C3	H11	106.152	C2	C3	C4	111.552
C2	C3	H11	108.635	C3	N1	H7	110.643
C3	N1	H8	111.711	C3	C2	H9	110.850
C3	C2	H10	110.653	C3	C2	H12	110.504
C3	C4	O5	113.189	C3	C4	O6	123.590
C4	C3	H11	104.776	C4	O5	H13	105.865
O5	C4	O6	123.201	H7	N1	H8	107.094
H9	C2	H10	107.602	H9	C2	H12	108.840
H10	C2	H12	108.298

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.712
2	C	-0.410
3	C	-0.061
4	C	0.559
5	O	-0.540
6	O	-0.439
7	H	0.302
8	H	0.304
9	H	0.173
10	H	0.136
11	H	0.157
12	H	0.127
13	H	0.403

	x	y	z	Total
	4.825	2.049	0.254	5.248
CHELPG
AIM
ESP

	x	y	z
x	7.216	0.296	0.141
y	0.296	7.609	-0.099
z	0.141	-0.099	5.249

<r²>	165.207
(<r²>)^1/2	12.853

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

using model chemistry: BLYP/6-31G*

States and conformations

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