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	hartrees
Energy at 0K	-323.407653
Energy at 298.15K	-323.417187
HF Energy	-323.106182
Nuclear repulsion energy	249.651211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3419	4.83
2	A	3507	3329	0.70
3	A	3447	3272	241.13
4	A	3194	3032	6.83
5	A	3156	2996	27.52
6	A	3089	2932	21.11
7	A	3084	2928	6.53
8	A	1865	1770	242.79
9	A	1712	1625	35.10
10	A	1548	1469	11.24
11	A	1540	1462	3.22
12	A	1465	1390	426.03
13	A	1452	1379	4.02
14	A	1426	1353	4.39
15	A	1357	1288	19.88
16	A	1264	1200	7.48
17	A	1241	1178	11.56
18	A	1173	1113	8.11
19	A	1120	1063	55.03
20	A	1040	987	0.93
21	A	969	920	74.23
22	A	911	865	61.51
23	A	875	830	102.29
24	A	813	771	11.89
25	A	736	699	9.50
26	A	564	535	6.46
27	A	535	508	0.87
28	A	416	394	5.82
29	A	371	352	18.69
30	A	304	288	16.55
31	A	282	267	13.93
32	A	232	220	0.50
33	A	75	72	1.35

Atom	x (Å)	y (Å)	z (Å)
N1	1.051	1.363	-0.055
C2	1.481	-1.137	-0.177
C3	0.644	0.016	0.375
C4	-0.851	-0.176	0.056
O5	-1.505	0.981	-0.121
O6	-1.385	-1.259	-0.005
H7	1.320	1.356	-1.036
H8	1.852	1.692	0.474
H9	1.102	-2.095	0.183
H10	1.439	-1.151	-1.271
H11	0.703	0.007	1.470
H12	2.525	-1.029	0.128
H13	-0.824	1.683	-0.074

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5398	1.4705	2.4488	2.5852	3.5789	1.0175	1.0151	3.4659	2.8191	2.0693	2.8154	1.9018
C2	2.5398		1.5284	2.5330	3.6615	2.8740	2.6416	2.9274	1.0907	1.0946	2.1515	1.0937	3.6437
C3	1.4705	1.5284		1.5408	2.4073	2.4266	2.0592	2.0684	2.1686	2.1684	1.0970	2.1660	2.2657
C4	2.4488	2.5330	1.5408		1.3406	1.2089	2.8726	3.3125	2.7408	2.8202	2.1094	3.4831	1.8636
O5	2.5852	3.6615	2.4073	1.3406		2.2456	2.9934	3.4831	4.0433	3.8121	2.8908	4.5105	0.9795
O6	3.5789	2.8740	2.4266	1.2089	2.2456		3.9010	4.4068	2.6309	3.0969	2.8533	3.9198	2.9954
H7	1.0175	2.6416	2.0592	2.8726	2.9934	3.9010		1.6358	3.6656	2.5201	2.9116	2.9140	2.3726
H8	1.0151	2.9274	2.0684	3.3125	3.4831	4.4068	1.6358		3.8716	3.3614	2.2695	2.8242	2.7316
H9	3.4659	1.0907	2.1686	2.7408	4.0433	2.6309	3.6656	3.8716		1.7658	2.4970	1.7792	4.2479
H10	2.8191	1.0946	2.1684	2.8202	3.8121	3.0969	2.5201	3.3614	1.7658		3.0652	1.7759	3.8186
H11	2.0693	2.1515	1.0970	2.1094	2.8908	2.8533	2.9116	2.2695	2.4970	3.0652		2.4886	2.7429
H12	2.8154	1.0937	2.1660	3.4831	4.5105	3.9198	2.9140	2.8242	1.7792	1.7759	2.4886		4.3139
H13	1.9018	3.6437	2.2657	1.8636	0.9795	2.9954	2.3726	2.7316	4.2479	3.8186	2.7429	4.3139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.741	N1	C3	C4	108.796
N1	C3	H11	106.499	C2	C3	C4	111.240
C2	C3	H11	108.963	C3	N1	H7	110.387
C3	N1	H8	111.320	C3	C2	H9	110.679
C3	C2	H10	110.425	C3	C2	H12	110.289
C3	C4	O5	113.147	C3	C4	O6	123.447
C4	C3	H11	104.953	C4	O5	H13	105.828
O5	C4	O6	123.394	H7	N1	H8	107.178
H9	C2	H10	107.813	H9	C2	H12	109.075
H10	C2	H12	108.492

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

using model chemistry: B2PLYP/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	-0.825
2	C	-0.467
3	C	-0.099
4	C	0.695
5	O	-0.648
6	O	-0.510
7	H	0.338
8	H	0.343
9	H	0.201
10	H	0.159
11	H	0.196
12	H	0.153
13	H	0.467

	x	y	z
x	6.696	0.303	0.127
y	0.303	7.225	-0.081
z	0.127	-0.081	5.067

<r²>	162.283
(<r²>)^1/2	12.739

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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