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	hartrees
Energy at 0K	-321.899397
Energy at 298.15K	-321.909237
Nuclear repulsion energy	251.812034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4015	3646	218.60
2	A	3802	3452	10.63
3	A	3716	3374	4.26
4	A	3301	2997	12.29
5	A	3252	2952	40.01
6	A	3190	2897	13.80
7	A	3183	2890	27.43
8	A	2046	1857	381.36
9	A	1788	1624	35.58
10	A	1599	1452	43.27
11	A	1587	1441	2.92
12	A	1557	1414	381.32
13	A	1527	1386	3.73
14	A	1507	1369	70.17
15	A	1446	1313	67.70
16	A	1339	1216	5.10
17	A	1319	1198	11.62
18	A	1250	1135	12.91
19	A	1196	1086	68.87
20	A	1094	994	0.81
21	A	1014	921	48.58
22	A	978	888	80.72
23	A	884	803	5.32
24	A	812	738	8.95
25	A	784	712	129.76
26	A	604	548	12.62
27	A	571	519	1.86
28	A	442	402	7.20
29	A	390	354	13.26
30	A	315	286	16.23
31	A	303	275	13.16
32	A	250	227	1.09
33	A	77	70	1.61

Atom	x (Å)	y (Å)	z (Å)
N1	1.020	1.384	-0.094
C2	1.515	-1.089	-0.135
C3	0.637	0.052	0.364
C4	-0.840	-0.193	0.045
O5	-1.569	0.902	-0.074
O6	-1.307	-1.276	-0.047
H7	1.280	1.363	-1.067
H8	1.824	1.718	0.408
H9	1.166	-2.043	0.257
H10	1.492	-1.148	-1.226
H11	0.673	0.074	1.458
H12	2.549	-0.932	0.180
H13	-0.984	1.653	-0.026

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5224	1.4597	2.4428	2.6344	3.5347	1.0076	1.0047	3.4473	2.8128	2.0602	2.7880	2.0231
C2	2.5224		1.5241	2.5264	3.6721	2.8296	2.6336	2.8756	1.0880	1.0930	2.1444	1.0920	3.7114
C3	1.4597	1.5241		1.5306	2.4046	2.3896	2.0445	2.0459	2.1631	2.1676	1.0945	2.1581	2.3109
C4	2.4428	2.5264	1.5306		1.3212	1.1830	2.8554	3.2984	2.7371	2.8225	2.0869	3.4711	1.8528
O5	2.6344	3.6721	2.4046	1.3212		2.1941	3.0528	3.5233	4.0331	3.8602	2.8391	4.5153	0.9536
O6	3.5347	2.8296	2.3896	1.1830	2.1941		3.8338	4.3557	2.6072	3.0401	2.8293	3.8777	2.9469
H7	1.0076	2.6336	2.0445	2.8554	3.0528	3.8338		1.6122	3.6552	2.5240	2.8991	2.9032	2.5087
H8	1.0047	2.8756	2.0459	3.2984	3.5233	4.3557	1.6122		3.8202	3.3152	2.2645	2.7562	2.8416
H9	3.4473	1.0880	2.1631	2.7371	4.0331	2.6072	3.6552	3.8202		1.7624	2.4828	1.7749	4.2847
H10	2.8128	1.0930	2.1676	2.8225	3.8602	3.0401	2.5240	3.3152	1.7624		3.0603	1.7722	3.9257
H11	2.0602	2.1444	1.0945	2.0869	2.8391	2.8293	2.8991	2.2645	2.4828	3.0603		2.4824	2.7273
H12	2.7880	1.0920	2.1581	3.4711	4.5153	3.8777	2.9032	2.7562	1.7749	1.7722	2.4824		4.3818
H13	2.0231	3.7114	2.3109	1.8528	0.9536	2.9469	2.5087	2.8416	4.2847	3.9257	2.7273	4.3818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.408	N1	C3	C4	109.532
N1	C3	H11	106.653	C2	C3	C4	111.599
C2	C3	H11	108.845	C3	N1	H7	110.581
C3	N1	H8	110.884	C3	C2	H9	110.704
C3	C2	H10	110.763	C3	C2	H12	110.066
C3	C4	O5	114.763	C3	C4	O6	122.919
C4	C3	H11	104.069	C4	O5	H13	107.988
O5	C4	O6	122.277	H7	N1	H8	106.487
H9	C2	H10	107.822	H9	C2	H12	109.016
H10	C2	H12	108.400

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

using model chemistry: HF/cc-pVDZ

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	-0.293
2	C	0.016
3	C	-0.109
4	C	0.408
5	O	-0.259
6	O	-0.346
7	H	0.107
8	H	0.110
9	H	0.063
10	H	0.034
11	H	0.069
12	H	0.024
13	H	0.176

	x	y	z	Total
	4.628	2.517	0.336	5.279
CHELPG
AIM
ESP

	x	y	z
x	6.305	0.228	0.065
y	0.228	6.871	0.010
z	0.065	0.010	5.064

<r²>	161.171
(<r²>)^1/2	12.695

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

using model chemistry: HF/cc-pVDZ

States and conformations

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