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	hartrees
Energy at 0K	-321.986030
Energy at 298.15K	-321.995798
HF Energy	-321.986030
Nuclear repulsion energy	252.014573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4010	3643	217.71
2	A	3820	3471	12.28
3	A	3733	3391	6.40
4	A	3280	2980	12.60
5	A	3231	2936	43.84
6	A	3192	2900	13.88
7	A	3171	2881	21.04
8	A	2019	1835	402.07
9	A	1804	1639	44.34
10	A	1620	1472	13.71
11	A	1611	1464	2.51
12	A	1544	1403	39.66
13	A	1535	1395	215.66
14	A	1510	1372	198.15
15	A	1441	1309	71.66
16	A	1337	1215	12.02
17	A	1319	1198	5.30
18	A	1250	1135	16.07
19	A	1176	1068	62.49
20	A	1100	1000	1.01
21	A	1013	920	41.53
22	A	946	860	112.31
23	A	880	799	5.00
24	A	811	737	9.01
25	A	803	730	144.99
26	A	601	546	11.14
27	A	573	520	2.20
28	A	441	401	6.86
29	A	382	347	11.18
30	A	302	274	16.92
31	A	291	264	14.47
32	A	250	227	1.00
33	A	61	55	1.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.050	1.366	-0.066
C2	1.495	-1.109	-0.166
C3	0.640	0.033	0.368
C4	-0.845	-0.181	0.052
O5	-1.547	0.923	-0.111
O6	-1.340	-1.250	-0.012
H7	1.334	1.367	-1.025
H8	1.815	1.709	0.475
H9	1.136	-2.060	0.201
H10	1.464	-1.137	-1.251
H11	0.682	0.027	1.453
H12	2.525	-0.975	0.145
H13	-0.955	1.666	-0.070

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5167	1.4601	2.4489	2.6345	3.5434	1.0008	0.9978	3.4370	2.7998	2.0574	2.7748	2.0272
C2	2.5167		1.5235	2.5262	3.6581	2.8418	2.6257	2.9077	1.0802	1.0853	2.1386	1.0843	3.7026
C3	1.4601	1.5235		1.5330	2.4087	2.3896	2.0497	2.0495	2.1575	2.1607	1.0858	2.1491	2.3238
C4	2.4489	2.5262	1.5330		1.3184	1.1797	2.8818	3.2904	2.7340	2.8183	2.0825	3.4630	1.8541
O5	2.6345	3.6581	2.4087	1.3184		2.1852	3.0549	3.5020	4.0237	3.8220	2.8662	4.4993	0.9504
O6	3.5434	2.8418	2.3896	1.1797	2.1852		3.8761	4.3527	2.6132	3.0674	2.8044	3.8771	2.9416
H7	1.0008	2.6257	2.0497	2.8818	3.0549	3.8761		1.6120	3.6447	2.5170	2.8915	2.8760	2.4984
H8	0.9978	2.9077	2.0495	3.2904	3.5020	4.3527	1.6120		3.8391	3.3463	2.2513	2.7957	2.8237
H9	3.4370	1.0802	2.1575	2.7340	4.0237	2.6132	3.6447	3.8391		1.7512	2.4759	1.7628	4.2806
H10	2.7998	1.0853	2.1607	2.8183	3.8220	3.0674	2.5170	3.3463	1.7512		3.0458	1.7601	3.8859
H11	2.0574	2.1386	1.0858	2.0825	2.8662	2.8044	2.8915	2.2513	2.4759	3.0458		2.4720	2.7718
H12	2.7748	1.0843	2.1491	3.4630	4.4993	3.8771	2.8760	2.7957	1.7628	1.7601	2.4720		4.3735
H13	2.0272	3.7026	2.3238	1.8541	0.9504	2.9416	2.4984	2.8237	4.2806	3.8859	2.7718	4.3735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.009	N1	C3	C4	109.783
N1	C3	H11	106.911	C2	C3	C4	111.481
C2	C3	H11	108.933	C3	N1	H7	111.432
C3	N1	H8	111.607	C3	C2	H9	110.768
C3	C2	H10	110.716	C3	C2	H12	109.854
C3	C4	O5	115.081	C3	C4	O6	122.964
C4	C3	H11	104.041	C4	O5	H13	108.519
O5	C4	O6	121.933	H7	N1	H8	107.528
H9	C2	H10	107.936	H9	C2	H12	109.063
H10	C2	H12	108.440

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

using model chemistry: HF/TZVP

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	-0.539
2	C	-0.289
3	C	0.104
4	C	0.308
5	O	-0.336
6	O	-0.415
7	H	0.212
8	H	0.220
9	H	0.127
10	H	0.081
11	H	0.118
12	H	0.087
13	H	0.322

	x	y	z	Total
	5.077	2.443	0.363	5.646
CHELPG
AIM
ESP

	x	y	z
x	6.897	0.249	0.066
y	0.249	7.430	-0.031
z	0.066	-0.031	5.536

<r²>	161.138
(<r²>)^1/2	12.694

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

using model chemistry: HF/TZVP

States and conformations

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