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	hartrees
Energy at 0K	-61.484068
Energy at 298.15K	-61.493706
Nuclear repulsion energy	139.365817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3920	3577	164.19
2	A	3863	3525	10.42
3	A	3743	3416	4.24
4	A	3281	2994	19.20
5	A	3247	2963	53.81
6	A	3214	2933	12.55
7	A	3157	2881	29.00
8	A	1890	1725	328.00
9	A	1842	1680	72.52
10	A	1638	1494	8.16
11	A	1634	1491	6.97
12	A	1555	1419	8.56
13	A	1495	1365	24.89
14	A	1472	1343	48.01
15	A	1428	1303	393.13
16	A	1371	1251	79.48
17	A	1304	1190	13.68
18	A	1235	1127	17.65
19	A	1150	1049	41.54
20	A	1096	1000	0.90
21	A	1004	916	38.80
22	A	877	800	129.84
23	A	834	761	75.35
24	A	803	733	219.20
25	A	777	709	16.03
26	A	654	597	14.58
27	A	565	516	7.65
28	A	410	374	0.84
29	A	348	318	12.17
30	A	291	266	18.29
31	A	270	247	2.79
32	A	248	227	2.44
33	A	49	45	1.27

Atom	x (Å)	y (Å)	z (Å)
N1	-1.280	1.144	-0.279
C2	-1.280	-1.219	0.500
C3	-0.631	-0.171	-0.429
C4	0.866	-0.056	-0.092
O5	1.230	1.065	0.577
O6	1.673	-0.924	-0.381
H7	-2.149	1.135	0.212
H8	-1.331	1.694	-1.111
H9	-0.756	-2.163	0.424
H10	-1.246	-0.890	1.535
H11	-0.685	-0.531	-1.451
H12	-2.317	-1.373	0.218
H13	0.492	1.668	0.683

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.4873	1.4737	2.4659	2.6531	3.6058	0.9984	0.9993	3.4206	2.7252	2.1286	2.7664	2.0831
C2	2.4873		1.5432	2.5113	3.3939	3.0954	2.5251	3.3292	1.0824	1.0866	2.1522	1.0857	3.3920
C3	1.4737	1.5432		1.5391	2.4503	2.4241	2.1025	2.1058	2.1704	2.1802	1.0843	2.1688	2.4249
C4	2.4659	2.5113	1.5391		1.3554	1.2192	3.2564	2.9884	2.7085	2.7937	2.1159	3.4584	1.9271
O5	2.6531	3.3939	2.4503	1.3554		2.2515	3.3997	3.1312	3.7929	3.2969	3.2132	4.3186	0.9590
O6	3.6058	3.0954	2.4241	1.2192	2.2515		4.3813	4.0506	2.8432	3.4921	2.6182	4.0592	3.0404
H7	0.9984	2.5251	2.1025	3.2564	3.3997	4.3813		1.6534	3.5859	2.5816	2.7717	2.5127	2.7355
H8	0.9993	3.3292	2.1058	2.9884	3.1312	4.0506	1.6534		4.1910	3.6997	2.3418	3.4849	2.5576
H9	3.4206	1.0824	2.1704	2.7085	3.7929	2.8432	3.5859	4.1910		1.7596	2.4863	1.7614	4.0375
H10	2.7252	1.0866	2.1802	2.7937	3.2969	3.4921	2.5816	3.6997	1.7596		3.0592	1.7649	3.2080
H11	2.1286	2.1522	1.0843	2.1159	3.2132	2.6182	2.7717	2.3418	2.4863	3.0592		2.4810	3.2820
H12	2.7664	1.0857	2.1688	3.4584	4.3186	4.0592	2.5127	3.4849	1.7614	1.7649	2.4810		4.1655
H13	2.0831	3.3920	2.4249	1.9271	0.9590	3.0404	2.7355	2.5576	4.0375	3.2080	3.2820	4.1655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	111.044	N1	C3	C4	109.846
N1	C3	H11	111.734	C2	C3	C4	109.125
C2	C3	H11	108.729	C3	N1	H7	115.177
C3	N1	H8	115.413	C3	C2	H9	110.267
C3	C2	H10	110.805	C3	C2	H12	109.953
C3	C4	O5	115.524	C3	C4	O6	122.578
C4	C3	H11	106.218	C4	O5	H13	111.601
O5	C4	O6	121.884	H7	N1	H8	111.718
H9	C2	H10	108.432	H9	C2	H12	108.660
H10	C2	H12	108.669

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

using model chemistry: HF/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	-0.814
2	C	-0.543
3	C	-0.001
4	C	0.375
5	O	-0.504
6	O	-0.294
7	H	0.322
8	H	0.316
9	H	0.204
10	H	0.162
11	H	0.175
12	H	0.163
13	H	0.440

	x	y	z	Total
	-6.425	1.706	-0.575	6.672
CHELPG
AIM
ESP

	x	y	z
x	6.590	-0.542	-0.236
y	-0.542	6.715	0.354
z	-0.236	0.354	5.393

<r²>	136.100
(<r²>)^1/2	11.666

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

using model chemistry: HF/CEP-121G

States and conformations

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