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	hartrees
Energy at 0K	-321.940703
Energy at 298.15K	-321.950526
Nuclear repulsion energy	252.097607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4047	3660	166.81
2	A	3836	3469	5.61
3	A	3753	3394	1.73
4	A	3293	2978	18.62
5	A	3243	2933	55.81
6	A	3201	2895	17.16
7	A	3186	2881	27.19
8	A	2037	1842	382.54
9	A	1854	1677	48.68
10	A	1633	1477	16.47
11	A	1624	1469	2.77
12	A	1560	1411	381.24
13	A	1552	1404	9.93
14	A	1527	1381	120.14
15	A	1456	1317	68.18
16	A	1345	1216	6.55
17	A	1326	1200	7.86
18	A	1255	1135	15.54
19	A	1192	1078	72.86
20	A	1103	998	1.14
21	A	1021	924	65.52
22	A	975	882	83.63
23	A	884	800	5.04
24	A	815	737	21.84
25	A	807	730	150.78
26	A	602	545	13.03
27	A	572	517	2.17
28	A	440	398	7.35
29	A	392	355	14.03
30	A	310	281	18.01
31	A	303	274	10.85
32	A	253	229	1.09
33	A	71	64	1.46

Atom	x (Å)	y (Å)	z (Å)
N1	1.031	1.376	-0.078
C2	1.507	-1.097	-0.153
C3	0.637	0.042	0.367
C4	-0.844	-0.190	0.047
O5	-1.555	0.912	-0.097
O6	-1.321	-1.266	-0.025
H7	1.315	1.369	-1.036
H8	1.796	1.728	0.456
H9	1.160	-2.050	0.221
H10	1.481	-1.139	-1.238
H11	0.679	0.050	1.452
H12	2.536	-0.953	0.157
H13	-0.981	1.663	-0.051

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5199	1.4607	2.4463	2.6280	3.5377	0.9997	0.9970	3.4414	2.8064	2.0555	2.7827	2.0330
C2	2.5199		1.5246	2.5271	3.6623	2.8352	2.6267	2.9050	1.0805	1.0858	2.1400	1.0849	3.7173
C3	1.4607	1.5246		1.5324	2.4035	2.3865	2.0470	2.0481	2.1609	2.1640	1.0868	2.1538	2.3283
C4	2.4463	2.5271	1.5324		1.3194	1.1789	2.8751	3.2886	2.7390	2.8209	2.0864	3.4662	1.8608
O5	2.6280	3.6623	2.4035	1.3194		2.1911	3.0547	3.4933	4.0300	3.8375	2.8527	4.5030	0.9468
O6	3.5377	2.8352	2.3865	1.1789	2.1911		3.8621	4.3484	2.6129	3.0561	2.8131	3.8735	2.9486
H7	0.9997	2.6267	2.0470	2.8751	3.0547	3.8621		1.6088	3.6461	2.5219	2.8878	2.8821	2.5162
H8	0.9970	2.9050	2.0481	3.2886	3.4933	4.3484	1.6088		3.8384	3.3455	2.2484	2.7973	2.8239
H9	3.4414	1.0805	2.1609	2.7390	4.0300	2.6129	3.6461	3.8384		1.7495	2.4814	1.7609	4.2945
H10	2.8064	1.0858	2.1640	2.8209	3.8375	3.0561	2.5219	3.3455	1.7495		3.0490	1.7589	3.9147
H11	2.0555	2.1400	1.0868	2.0864	2.8527	2.8131	2.8878	2.2484	2.4814	3.0490		2.4758	2.7606
H12	2.7827	1.0849	2.1538	3.4662	4.5030	3.8735	2.8821	2.7973	1.7609	1.7589	2.4758		4.3881
H13	2.0330	3.7173	2.3283	1.8608	0.9468	2.9486	2.5162	2.8239	4.2945	3.9147	2.7606	4.3881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.138	N1	C3	C4	109.616
N1	C3	H11	106.661	C2	C3	C4	111.519
C2	C3	H11	108.911	C3	N1	H7	111.224
C3	N1	H8	111.496	C3	C2	H9	110.950
C3	C2	H10	110.875	C3	C2	H12	110.119
C3	C4	O5	114.676	C3	C4	O6	122.808
C4	C3	H11	104.319	C4	O5	H13	109.299
O5	C4	O6	122.477	H7	N1	H8	107.366
H9	C2	H10	107.724	H9	C2	H12	108.829
H10	C2	H12	108.257

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

using model chemistry: HF/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	-0.888
2	C	-0.597
3	C	-0.198
4	C	0.659
5	O	-0.620
6	O	-0.442
7	H	0.352
8	H	0.361
9	H	0.249
10	H	0.208
11	H	0.244
12	H	0.205
13	H	0.467

	x	y	z	Total
	4.891	2.554	0.374	5.530
CHELPG
AIM
ESP

	x	y	z
x	6.309	0.237	0.070
y	0.237	6.955	0.006
z	0.070	0.006	5.132

<r²>	161.122
(<r²>)^1/2	12.693

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

using model chemistry: HF/6-311G*

States and conformations

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