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	hartrees
Energy at 0K	-62.945100
Energy at 298.15K	-62.954419
Nuclear repulsion energy	137.806358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3523	5.68
2	A	3498	3408	0.20
3	A	3228	3146	240.18
4	A	3117	3037	11.93
5	A	3083	3005	41.99
6	A	3028	2951	14.88
7	A	2997	2921	25.98
8	A	1716	1673	249.08
9	A	1691	1648	74.31
10	A	1523	1484	8.79
11	A	1514	1475	7.67
12	A	1430	1394	12.10
13	A	1369	1334	66.42
14	A	1340	1306	316.86
15	A	1317	1283	19.29
16	A	1260	1228	9.83
17	A	1183	1153	27.86
18	A	1122	1093	15.43
19	A	1053	1026	41.10
20	A	1007	981	0.73
21	A	940	916	102.74
22	A	925	901	60.49
23	A	798	777	109.69
24	A	766	746	48.22
25	A	695	677	14.26
26	A	596	581	3.39
27	A	508	495	2.02
28	A	383	373	0.77
29	A	336	327	14.90
30	A	290	282	7.88
31	A	257	250	10.21
32	A	239	233	1.59
33	A	33	32	0.34

Atom	x (Å)	y (Å)	z (Å)
N1	-1.265	-1.180	0.194
C2	-1.300	1.270	-0.426
C3	-0.638	0.159	0.429
C4	0.883	0.066	0.084
O5	1.239	-1.148	-0.471
O6	1.687	0.995	0.275
H7	-2.060	-1.164	-0.440
H8	-1.476	-1.705	1.039
H9	-0.758	2.211	-0.297
H10	-1.275	1.007	-1.492
H11	-0.702	0.438	1.489
H12	-2.344	1.417	-0.121
H13	0.393	-1.690	-0.486

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5269	1.4968	2.4851	2.5916	3.6680	1.0170	1.0170	3.4638	2.7613	2.1477	2.8293	1.8631
C2	2.5269		1.5500	2.5443	3.5063	3.0809	2.5498	3.3205	1.0942	1.0986	2.1715	1.0973	3.4105
C3	1.4968	1.5500		1.5619	2.4577	2.4758	2.1278	2.1328	2.1802	2.1942	1.0984	2.1899	2.3059
C4	2.4851	2.5443	1.5619		1.3809	1.2444	3.2320	3.1000	2.7277	2.8328	2.1502	3.5041	1.9098
O5	2.5916	3.5063	2.4577	1.3809		2.3128	3.2997	3.1566	3.9117	3.4650	3.1819	4.4203	1.0058
O6	3.6680	3.0809	2.4758	1.2444	2.3128		4.3838	4.2285	2.7903	3.4496	2.7368	4.0728	3.0768
H7	1.0170	2.5498	2.1278	3.2320	3.2997	4.3838		1.6798	3.6208	2.5371	2.8521	2.6158	2.5091
H8	1.0170	3.3205	2.1328	3.1000	3.1566	4.2285	1.6798		4.1997	3.7151	2.3229	3.4417	2.4116
H9	3.4638	1.0942	2.1802	2.7277	3.9117	2.7903	3.6208	4.1997		1.7739	2.5170	1.7828	4.0722
H10	2.7613	1.0986	2.1942	2.8328	3.4650	3.4496	2.5371	3.7151	1.7739		3.0885	1.7860	3.3272
H11	2.1477	2.1715	1.0984	2.1502	3.1819	2.7368	2.8521	2.3229	2.5170	3.0885		2.4995	3.1028
H12	2.8293	1.0973	2.1899	3.5041	4.4203	4.0728	2.6158	3.4417	1.7828	1.7860	2.4995		4.1564
H13	1.8631	3.4105	2.3059	1.9098	1.0058	3.0768	2.5091	2.4116	4.0722	3.3272	3.1028	4.1564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	112.059	N1	C3	C4	108.662
N1	C3	H11	110.765	C2	C3	C4	109.694
C2	C3	H11	108.959	C3	N1	H7	114.304
C3	N1	H8	114.741	C3	C2	H9	109.883
C3	C2	H10	110.721	C3	C2	H12	110.458
C3	C4	O5	113.124	C3	C4	O6	123.436
C4	C3	H11	106.549	C4	O5	H13	105.206
O5	C4	O6	123.435	H7	N1	H8	111.349
H9	C2	H10	107.997	H9	C2	H12	108.877
H10	C2	H12	108.845

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

using model chemistry: B3LYP/CEP-121G

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	-0.689
2	C	-0.556
3	C	-0.051
4	C	0.113
5	O	-0.335
6	O	-0.159
7	H	0.302
8	H	0.300
9	H	0.201
10	H	0.160
11	H	0.175
12	H	0.160
13	H	0.377

	x	y	z	Total
	-6.349	-1.564	0.757	6.583
CHELPG
AIM
ESP

	x	y	z
x	7.545	0.431	0.035
y	0.431	7.712	0.357
z	0.035	0.357	5.808

<r²>	138.372
(<r²>)^1/2	11.763

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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