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	hartrees
Energy at 0K	-323.467407
Energy at 298.15K	-323.476832
Nuclear repulsion energy	248.861956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3477	5.90
2	A	3420	3388	0.09
3	A	3207	3178	323.32
4	A	3072	3044	5.55
5	A	3042	3015	26.91
6	A	2975	2948	23.59
7	A	2969	2942	3.91
8	A	1799	1783	279.04
9	A	1609	1594	35.14
10	A	1450	1437	16.11
11	A	1440	1427	6.07
12	A	1412	1399	350.00
13	A	1353	1340	16.55
14	A	1341	1329	3.79
15	A	1264	1252	2.70
16	A	1194	1183	11.89
17	A	1173	1162	19.57
18	A	1113	1103	8.40
19	A	1061	1051	44.07
20	A	986	978	2.83
21	A	930	921	67.59
22	A	904	896	32.87
23	A	842	834	95.14
24	A	778	771	6.15
25	A	714	708	5.28
26	A	554	549	3.11
27	A	514	509	0.70
28	A	396	393	5.51
29	A	358	355	15.89
30	A	312	309	13.61
31	A	267	265	11.94
32	A	228	226	0.33
33	A	78	78	1.12

Atom	x (Å)	y (Å)	z (Å)
N1	1.088	1.341	-0.018
C2	1.453	-1.174	-0.215
C3	0.648	-0.017	0.376
C4	-0.865	-0.156	0.054
O5	-1.462	1.029	-0.175
O6	-1.447	-1.220	0.043
H7	1.479	1.325	-0.965
H8	1.816	1.697	0.603
H9	0.991	-2.131	0.065
H10	1.459	-1.119	-1.316
H11	0.702	-0.065	1.478
H12	2.493	-1.158	0.143
H13	-0.699	1.676	-0.125

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5491	1.4808	2.4620	2.5742	3.6039	1.0239	1.0209	3.4739	2.8060	2.0896	2.8709	1.8220
C2	2.5491		1.5289	2.5458	3.6543	2.9116	2.6097	3.0073	1.0983	1.1025	2.1591	1.1003	3.5730
C3	1.4808	1.5289		1.5529	2.4186	2.4386	2.0711	2.0860	2.1641	2.1765	1.1046	2.1821	2.2210
C4	2.4620	2.5458	1.5529		1.3468	1.2124	2.9543	3.3047	2.7096	2.8647	2.1193	3.5054	1.8487
O5	2.5742	3.6543	2.4186	1.3468		2.2593	3.0601	3.4346	4.0072	3.8016	2.9348	4.5308	1.0016
O6	3.6039	2.9116	2.4386	1.2124	2.2593		4.0069	4.4120	2.6024	3.2099	2.8304	3.9420	2.9957
H7	1.0239	2.6097	2.0711	2.9543	3.0601	4.0069		1.6458	3.6389	2.4696	2.9164	2.9014	2.3610
H8	1.0209	3.0073	2.0860	3.3047	3.4346	4.4120	1.6458		3.9521	3.4262	2.2608	2.9695	2.6187
H9	3.4739	1.0983	2.1641	2.7096	4.0072	2.6024	3.6389	3.9521		1.7746	2.5196	1.7918	4.1696
H10	2.8060	1.1025	2.1765	2.8647	3.8016	3.2099	2.4696	3.4262	1.7746		3.0811	1.7883	3.7272
H11	2.0896	2.1591	1.1046	2.1193	2.9348	2.8304	2.9164	2.2608	2.5196	3.0811		2.4874	2.7510
H12	2.8709	1.1003	2.1821	3.5054	4.5308	3.9420	2.9014	2.9695	1.7918	1.7883	2.4874		4.2773
H13	1.8220	3.5730	2.2210	1.8487	1.0016	2.9957	2.3610	2.6187	4.1696	3.7272	2.7510	4.2773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.761	N1	C3	C4	108.474
N1	C3	H11	106.945	C2	C3	C4	111.390
C2	C3	H11	109.079	C3	N1	H7	110.229
C3	N1	H8	111.673	C3	C2	H9	109.834
C3	C2	H10	110.566	C3	C2	H12	111.145
C3	C4	O5	112.840	C3	C4	O6	123.259
C4	C3	H11	104.509	C4	O5	H13	102.860
O5	C4	O6	123.879	H7	N1	H8	107.197
H9	C2	H10	107.484	H9	C2	H12	109.173
H10	C2	H12	108.550

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

using model chemistry: PBEPBE/6-311G**

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	-0.488
2	C	-0.310
3	C	-0.223
4	C	0.349
5	O	-0.267
6	O	-0.306
7	H	0.220
8	H	0.225
9	H	0.153
10	H	0.121
11	H	0.174
12	H	0.118
13	H	0.235

	x	y	z	Total
	4.876	2.064	0.318	5.304
CHELPG
AIM
ESP

	x	y	z
x	7.735	0.158	0.084
y	0.158	8.132	-0.070
z	0.084	-0.070	5.729

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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