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	hartrees
Energy at 0K	-323.505949
Energy at 298.15K	-323.515477
Nuclear repulsion energy	249.246316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3513	13.27
2	A	3562	3397	2.95
3	A	3246	3095	266.31
4	A	3186	3038	3.85
5	A	3156	3010	25.21
6	A	3085	2942	10.03
7	A	3070	2928	15.03
8	A	1810	1726	252.02
9	A	1708	1629	52.36
10	A	1541	1470	13.80
11	A	1532	1461	4.78
12	A	1451	1384	19.81
13	A	1410	1345	35.25
14	A	1393	1329	376.83
15	A	1329	1267	28.22
16	A	1256	1198	15.62
17	A	1227	1170	15.40
18	A	1174	1120	9.61
19	A	1102	1051	44.27
20	A	1036	988	0.74
21	A	961	916	112.89
22	A	953	909	44.26
23	A	812	774	97.93
24	A	800	763	110.10
25	A	726	692	9.67
26	A	569	542	4.17
27	A	534	509	1.92
28	A	407	388	5.26
29	A	370	353	13.27
30	A	322	307	8.61
31	A	279	267	14.09
32	A	239	228	0.55
33	A	64	61	1.04

Atom	x (Å)	y (Å)	z (Å)
N1	1.116	1.301	0.002
C2	1.415	-1.195	-0.243
C3	0.646	-0.038	0.388
C4	-0.853	-0.140	0.061
O5	-1.420	1.059	-0.208
O6	-1.472	-1.200	0.070
H7	1.532	1.341	-0.921
H8	1.690	1.773	0.686
H9	0.931	-2.139	0.010
H10	1.417	-1.105	-1.334
H11	0.717	-0.113	1.480
H12	2.450	-1.215	0.109
H13	-0.666	1.719	-0.184

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5255	1.4711	2.4412	2.5561	3.6001	1.0136	1.0105	3.4452	2.7682	2.0837	2.8492	1.8395
C2	2.5255		1.5250	2.5196	3.6214	2.9044	2.6277	3.1220	1.0911	1.0949	2.1505	1.0926	3.5808
C3	1.4711	1.5250		1.5381	2.4140	2.4371	2.0984	2.1121	2.1532	2.1670	1.0965	2.1708	2.2665
C4	2.4412	2.5196	1.5381		1.3532	1.2272	2.9751	3.2437	2.6793	2.8335	2.1164	3.4731	1.8849
O5	2.5561	3.6214	2.4140	1.3532		2.2761	3.0503	3.3140	3.9745	3.7409	2.9641	4.4987	1.0028
O6	3.6001	2.9044	2.4371	1.2272	2.2761		4.0582	4.3843	2.5808	3.2138	2.8220	3.9221	3.0390
H7	1.0136	2.6277	2.0984	2.9751	3.0503	4.0582		1.6723	3.6527	2.4832	2.9229	2.9041	2.3490
H8	1.0105	3.1220	2.1121	3.2437	3.3140	4.3843	1.6723		4.0423	3.5269	2.2655	3.1365	2.5121
H9	3.4452	1.0911	2.1532	2.6793	3.9745	2.5808	3.6527	4.0423		1.7643	2.5122	1.7807	4.1797
H10	2.7682	1.0949	2.1670	2.8335	3.7409	3.2138	2.4832	3.5269	1.7643		3.0643	1.7773	3.6922
H11	2.0837	2.1505	1.0965	2.1164	2.9641	2.8220	2.9229	2.2655	2.5122	3.0643		2.4688	2.8346
H12	2.8492	1.0926	2.1708	3.4731	4.4987	3.9221	2.9041	3.1365	1.7807	1.7773	2.4688		4.2890
H13	1.8395	3.5808	2.2665	1.8849	1.0028	3.0390	2.3490	2.5121	4.1797	3.6922	2.8346	4.2890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.889	N1	C3	C4	108.415
N1	C3	H11	107.595	C2	C3	C4	110.685
C2	C3	H11	109.144	C3	N1	H7	113.967
C3	N1	H8	115.410	C3	C2	H9	109.668
C3	C2	H10	110.537	C3	C2	H12	110.985
C3	C4	O5	113.063	C3	C4	O6	123.211
C4	C3	H11	105.671	C4	O5	H13	105.303
O5	C4	O6	123.711	H7	N1	H8	111.421
H9	C2	H10	107.623	H9	C2	H12	109.267
H10	C2	H12	108.686

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

using model chemistry: B1B95/6-31G

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	-0.776
2	C	-0.452
3	C	-0.142
4	C	0.551
5	O	-0.571
6	O	-0.424
7	H	0.326
8	H	0.327
9	H	0.207
10	H	0.162
11	H	0.214
12	H	0.158
13	H	0.420

	x	y	z	Total
	5.833	2.289	0.485	6.285
CHELPG
AIM
ESP

	x	y	z
x	6.407	0.401	0.101
y	0.401	7.206	-0.146
z	0.101	-0.146	4.854

<r²>	162.930
(<r²>)^1/2	12.764

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

using model chemistry: B1B95/6-31G

States and conformations

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