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	hartrees
Energy at 0K	-321.715085
Energy at 298.15K	-321.724766
Nuclear repulsion energy	250.282807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3523	184.40
2	A	3897	3519	28.13
3	A	3780	3413	11.96
4	A	3315	2993	7.50
5	A	3270	2952	36.10
6	A	3218	2905	10.67
7	A	3199	2889	21.33
8	A	1946	1757	303.02
9	A	1848	1668	63.50
10	A	1656	1495	9.52
11	A	1649	1489	4.28
12	A	1581	1427	10.38
13	A	1535	1386	15.67
14	A	1472	1329	187.98
15	A	1436	1297	328.25
16	A	1360	1228	18.77
17	A	1323	1194	12.45
18	A	1267	1144	24.57
19	A	1167	1054	42.35
20	A	1118	1009	1.63
21	A	1022	923	31.44
22	A	871	787	21.28
23	A	849	767	217.08
24	A	814	735	224.93
25	A	784	708	43.00
26	A	596	538	10.33
27	A	580	524	4.24
28	A	442	399	3.12
29	A	380	343	7.71
30	A	302	273	18.84
31	A	287	259	8.42
32	A	252	228	0.32
33	A	43	39	0.79

Atom	x (Å)	y (Å)	z (Å)
N1	1.109	1.320	0.003
C2	1.450	-1.152	-0.244
C3	0.645	-0.011	0.382
C4	-0.843	-0.156	0.060
O5	-1.488	0.988	-0.206
O6	-1.411	-1.222	0.077
H7	1.517	1.390	-0.905
H8	1.634	1.813	0.690
H9	1.037	-2.109	0.039
H10	1.429	-1.086	-1.326
H11	0.712	-0.089	1.462
H12	2.481	-1.100	0.083
H13	-0.892	1.738	-0.218

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5075	1.4601	2.4474	2.6258	3.5802	0.9976	0.9952	3.4296	2.7676	2.0670	2.7835	2.0553
C2	2.5075		1.5299	2.5178	3.6345	2.8799	2.6270	3.1132	1.0797	1.0847	2.1409	1.0829	3.7196
C3	1.4601	1.5299		1.5285	2.4270	2.4052	2.0928	2.0977	2.1610	2.1654	1.0849	2.1558	2.4041
C4	2.4474	2.5178	1.5285		1.3399	1.2083	2.9814	3.2258	2.7104	2.8191	2.0943	3.4552	1.9151
O5	2.6258	3.6345	2.4270	1.3399		2.2294	3.1111	3.3508	4.0029	3.7503	2.9630	4.4938	0.9584
O6	3.5802	2.8799	2.4052	1.2083	2.2294		4.0448	4.3426	2.6042	3.1708	2.7765	3.8941	3.0200
H7	0.9976	2.6270	2.0928	2.9814	3.1111	4.0448		1.6536	3.6551	2.5132	2.9046	2.8470	2.5289
H8	0.9952	3.1132	2.0977	3.2258	3.3508	4.3426	1.6536		4.0193	3.5368	2.2502	3.0934	2.6847
H9	3.4296	1.0797	2.1610	2.7104	4.0029	2.6042	3.6551	4.0193		1.7501	2.4918	1.7616	4.3109
H10	2.7676	1.0847	2.1654	2.8191	3.7503	3.1708	2.5132	3.5368	1.7501		3.0468	1.7588	3.8199
H11	2.0670	2.1409	1.0849	2.0943	2.9630	2.7765	2.9046	2.2502	2.4918	3.0468		2.4604	2.9547
H12	2.7835	1.0829	2.1558	3.4552	4.4938	3.8941	2.8470	3.0934	1.7616	1.7588	2.4604		4.4183
H13	2.0553	3.7196	2.4041	1.9151	0.9584	3.0200	2.5289	2.6847	4.3109	3.8199	2.9547	4.4183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	113.968	N1	C3	C4	109.932
N1	C3	H11	107.705	C2	C3	C4	110.823
C2	C3	H11	108.727	C3	N1	H7	115.470
C3	N1	H8	116.092	C3	C2	H9	110.623
C3	C2	H10	110.667	C3	C2	H12	110.016
C3	C4	O5	115.426	C3	C4	O6	122.574
C4	C3	H11	105.260	C4	O5	H13	111.800
O5	C4	O6	121.972	H7	N1	H8	112.153
H9	C2	H10	107.913	H9	C2	H12	109.090
H10	C2	H12	108.470

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

using model chemistry: HF/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	-0.901
2	C	-0.447
3	C	-0.107
4	C	0.810
5	O	-0.736
6	O	-0.551
7	H	0.349
8	H	0.352
9	H	0.212
10	H	0.163
11	H	0.225
12	H	0.162
13	H	0.467

	x	y	z	Total
	5.855	2.733	0.520	6.482
CHELPG
AIM
ESP

	x	y	z
x	5.694	0.490	0.045
y	0.490	6.696	-0.110
z	0.045	-0.110	4.646

<r²>	163.523
(<r²>)^1/2	12.788

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

using model chemistry: HF/6-31G

States and conformations

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