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	hartrees
Energy at 0K	-323.696480
Energy at 298.15K	-323.705661
Nuclear repulsion energy	246.771317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3466	7.17
2	A	3386	3379	0.23
3	A	3221	3215	294.77
4	A	3060	3054	7.29
5	A	3027	3022	27.80
6	A	2974	2968	13.48
7	A	2960	2954	14.66
8	A	1740	1737	301.14
9	A	1597	1594	24.70
10	A	1437	1434	9.43
11	A	1429	1426	2.29
12	A	1371	1368	323.18
13	A	1349	1346	4.90
14	A	1329	1327	12.10
15	A	1254	1252	3.56
16	A	1185	1183	7.32
17	A	1147	1145	31.69
18	A	1088	1086	11.50
19	A	1025	1023	41.01
20	A	982	980	0.90
21	A	906	904	50.89
22	A	881	879	52.74
23	A	814	813	82.11
24	A	763	761	3.76
25	A	698	697	6.76
26	A	550	549	2.33
27	A	503	502	1.34
28	A	392	391	3.39
29	A	335	334	10.90
30	A	264	263	11.21
31	A	252	251	16.46
32	A	214	214	0.35
33	A	45	45	0.92

Atom	x (Å)	y (Å)	z (Å)
N1	1.145	1.317	0.037
C2	1.432	-1.205	-0.273
C3	0.649	-0.050	0.384
C4	-0.874	-0.137	0.061
O5	-1.439	1.062	-0.250
O6	-1.512	-1.178	0.109
H7	1.648	1.310	-0.857
H8	1.792	1.678	0.743
H9	0.970	-2.173	-0.019
H10	1.421	-1.101	-1.375
H11	0.712	-0.153	1.485
H12	2.482	-1.205	0.070
H13	-0.672	1.705	-0.216

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5567	1.4946	2.4880	2.6120	3.6449	1.0258	1.0236	3.4947	2.8138	2.1083	2.8541	1.8748
C2	2.5567		1.5421	2.5626	3.6576	2.9683	2.5905	3.0779	1.1025	1.1068	2.1720	1.1049	3.5908
C3	1.4946	1.5421		1.5598	2.4494	2.4535	2.0945	2.1021	2.1848	2.1902	1.1073	2.1883	2.2772
C4	2.4880	2.5626	1.5598		1.3616	1.2214	3.0494	3.2964	2.7475	2.8737	2.1312	3.5212	1.8738
O5	2.6120	3.6576	2.4494	1.3616		2.2694	3.1562	3.4354	4.0396	3.7583	3.0183	4.5399	1.0014
O6	3.6449	2.9683	2.4535	1.2214	2.2694		4.1362	4.4126	2.6766	3.2878	2.8087	3.9938	3.0200
H7	1.0258	2.5905	2.0945	3.0494	3.1562	4.1362		1.6478	3.6459	2.4768	2.9157	2.8065	2.4394
H8	1.0236	3.0779	2.1021	3.2964	3.4354	4.4126	1.6478		4.0110	3.5142	2.2516	3.0395	2.6438
H9	3.4947	1.1025	2.1848	2.7475	4.0396	2.6766	3.6459	4.0110		1.7862	2.5321	1.7979	4.2156
H10	2.8138	1.1068	2.1902	2.8737	3.7583	3.2878	2.4768	3.5142	1.7862		3.0959	1.7961	3.6876
H11	2.1083	2.1720	1.1073	2.1312	3.0183	2.8087	2.9157	2.2516	2.5321	3.0959		2.4982	2.8739
H12	2.8541	1.1049	2.1883	3.5212	4.5399	3.9938	2.8065	3.0395	1.7979	1.7961	2.4982		4.3002
H13	1.8748	3.5908	2.2772	1.8738	1.0014	3.0200	2.4394	2.6438	4.2156	3.6876	2.8739	4.3002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.680	N1	C3	C4	109.067
N1	C3	H11	107.312	C2	C3	C4	111.404
C2	C3	H11	109.024	C3	N1	H7	111.043
C3	N1	H8	111.824	C3	C2	H9	110.297
C3	C2	H10	110.473	C3	C2	H12	110.437
C3	C4	O5	113.780	C3	C4	O6	123.351
C4	C3	H11	104.811	C4	O5	H13	103.885
O5	C4	O6	122.851	H7	N1	H8	107.038
H9	C2	H10	107.898	H9	C2	H12	109.068
H10	C2	H12	108.604

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

using model chemistry: BLYP/aug-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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Number	Element	Mulliken
1	N	-0.165
2	C	1.207
3	C	0.378
4	C	0.638
5	O	-0.364
6	O	-0.503
7	H	-0.018
8	H	-0.033
9	H	-0.327
10	H	-0.279
11	H	-0.377
12	H	-0.321
13	H	0.163

	x	y	z	Total
	5.090	1.858	0.379	5.432
CHELPG
AIM
ESP

	x	y	z
x	9.559	0.184	0.088
y	0.184	9.665	-0.129
z	0.088	-0.129	6.990

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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