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	hartrees
Energy at 0K	-323.539636
Energy at 298.15K	-323.548962
Nuclear repulsion energy	245.470573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3485	3.57
2	A	3399	3373	0.02
3	A	3077	3054	10.95
4	A	3045	3022	34.30
5	A	2982	2959	19.99
6	A	2974	2951	14.17
7	A	2900	2878	261.81
8	A	1704	1691	230.36
9	A	1659	1646	38.26
10	A	1508	1497	9.02
11	A	1498	1486	4.68
12	A	1414	1403	14.00
13	A	1378	1368	217.43
14	A	1357	1347	125.07
15	A	1293	1283	10.78
16	A	1206	1197	4.57
17	A	1151	1142	29.07
18	A	1098	1089	21.36
19	A	1038	1030	41.53
20	A	1010	1002	9.42
21	A	975	968	102.04
22	A	909	902	37.71
23	A	780	774	137.52
24	A	754	748	13.43
25	A	687	682	7.07
26	A	549	545	2.56
27	A	503	499	1.55
28	A	396	393	4.46
29	A	350	347	13.74
30	A	315	313	12.46
31	A	263	261	14.06
32	A	233	231	0.41
33	A	64	63	1.43

Atom	x (Å)	y (Å)	z (Å)
N1	1.121	1.325	0.011
C2	1.447	-1.209	-0.252
C3	0.655	-0.051	0.395
C4	-0.870	-0.148	0.061
O5	-1.431	1.081	-0.219
O6	-1.511	-1.214	0.076
H7	1.555	1.358	-0.919
H8	1.723	1.778	0.703
H9	0.971	-2.169	-0.001
H10	1.449	-1.115	-1.352
H11	0.733	-0.126	1.495
H12	2.492	-1.221	0.102
H13	-0.628	1.724	-0.181

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5685	1.5023	2.4774	2.5738	3.6576	1.0262	1.0233	3.4972	2.8135	2.1115	2.8924	1.8045
C2	2.5685		1.5450	2.5684	3.6786	2.9770	2.6549	3.1480	1.1004	1.1046	2.1762	1.1025	3.5938
C3	1.5023	1.5450		1.5647	2.4517	2.4797	2.1259	2.1396	2.1779	2.1938	1.1056	2.1967	2.2644
C4	2.4774	2.5684	1.5647		1.3799	1.2437	3.0183	3.2931	2.7352	2.8829	2.1506	3.5291	1.9025
O5	2.5738	3.6786	2.4517	1.3799		2.3154	3.0787	3.3587	4.0477	3.7944	3.0128	4.5593	1.0284
O6	3.6576	2.9770	2.4797	1.2437	2.3154		4.1237	4.4498	2.6615	3.2883	2.8692	4.0030	3.0777
H7	1.0262	2.6549	2.1259	3.0183	3.0787	4.1237		1.6843	3.6913	2.5127	2.9504	2.9277	2.3331
H8	1.0233	3.1480	2.1396	3.2931	3.3587	4.4498	1.6843		4.0789	3.5590	2.2868	3.1532	2.5126
H9	3.4972	1.1004	2.1779	2.7352	4.0477	2.6615	3.6913	4.0789		1.7796	2.5433	1.7946	4.2124
H10	2.8135	1.1046	2.1938	2.8829	3.7944	3.2883	2.5127	3.5590	1.7796		3.0980	1.7928	3.7069
H11	2.1115	2.1762	1.1056	2.1506	3.0128	2.8692	2.9504	2.2868	2.5433	3.0980		2.4964	2.8427
H12	2.8924	1.1025	2.1967	3.5291	4.5593	4.0030	2.9277	3.1532	1.7946	1.7928	2.4964		4.2991
H13	1.8045	3.5938	2.2644	1.9025	1.0284	3.0777	2.3331	2.5126	4.2124	3.7069	2.8427	4.2991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.884	N1	C3	C4	107.740
N1	C3	H11	107.149	C2	C3	C4	111.360
C2	C3	H11	109.249	C3	N1	H7	113.092
C3	N1	H8	114.479	C3	C2	H9	109.679
C3	C2	H10	110.680	C3	C2	H12	111.034
C3	C4	O5	112.584	C3	C4	O6	123.593
C4	C3	H11	106.011	C4	O5	H13	103.401
O5	C4	O6	123.808	H7	N1	H8	110.531
H9	C2	H10	107.620	H9	C2	H12	109.107
H10	C2	H12	108.641

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	-0.687
2	C	-0.366
3	C	-0.061
4	C	0.469
5	O	-0.508
6	O	-0.389
7	H	0.292
8	H	0.292
9	H	0.169
10	H	0.129
11	H	0.162
12	H	0.121
13	H	0.377

	x	y	z	Total
	5.774	2.109	0.459	6.164
CHELPG
AIM
ESP

	x	y	z
x	6.940	0.420	0.136
y	0.420	7.621	-0.169
z	0.136	-0.169	5.031

<r²>	167.904
(<r²>)^1/2	12.958

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)