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	hartrees
Energy at 0K	-323.777878
Energy at 298.15K	-323.787276
HF Energy	-323.777878
Nuclear repulsion energy	249.143791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3459	9.40
2	A	3498	3367	0.12
3	A	3347	3221	320.05
4	A	3150	3032	7.81
5	A	3119	3002	31.09
6	A	3064	2949	10.68
7	A	3046	2931	20.32
8	A	1828	1759	332.47
9	A	1668	1606	35.59
10	A	1519	1462	10.22
11	A	1510	1453	3.26
12	A	1420	1367	221.36
13	A	1416	1363	178.30
14	A	1387	1335	9.29
15	A	1310	1261	9.88
16	A	1234	1187	14.66
17	A	1210	1165	16.11
18	A	1140	1098	10.21
19	A	1078	1037	42.37
20	A	1014	976	1.35
21	A	942	907	59.98
22	A	917	883	64.39
23	A	860	828	99.89
24	A	796	766	4.68
25	A	723	696	6.91
26	A	563	542	3.30
27	A	521	501	1.60
28	A	398	383	5.51
29	A	354	341	13.19
30	A	288	277	15.55
31	A	262	252	12.71
32	A	231	222	0.31
33	A	61	58	1.03

Atom	x (Å)	y (Å)	z (Å)
N1	1.048	1.368	-0.048
C2	1.493	-1.139	-0.183
C3	0.647	0.013	0.373
C4	-0.852	-0.179	0.055
O5	-1.507	0.978	-0.128
O6	-1.393	-1.260	0.002
H7	1.324	1.381	-1.028
H8	1.833	1.716	0.495
H9	1.118	-2.101	0.173
H10	1.456	-1.149	-1.278
H11	0.701	-0.001	1.469
H12	2.536	-1.024	0.128
H13	-0.832	1.688	-0.089

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5492	1.4743	2.4525	2.5865	3.5875	1.0188	1.0162	3.4760	2.8313	2.0722	2.8219	1.9075
C2	2.5492		1.5333	2.5454	3.6727	2.8950	2.6634	2.9544	1.0921	1.0956	2.1571	1.0947	3.6615
C3	1.4743	1.5333		1.5445	2.4135	2.4334	2.0723	2.0796	2.1744	2.1751	1.0979	2.1685	2.2820
C4	2.4525	2.5454	1.5445		1.3425	1.2102	2.8888	3.3164	2.7549	2.8372	2.1081	3.4929	1.8732
O5	2.5865	3.6727	2.4135	1.3425		2.2451	2.9985	3.4777	4.0577	3.8256	2.8961	4.5194	0.9812
O6	3.5875	2.8950	2.4334	1.2102	2.2451		3.9271	4.4177	2.6542	3.1260	2.8508	3.9387	3.0031
H7	1.0188	2.6634	2.0723	2.8888	2.9985	3.9271		1.6411	3.6891	2.5464	2.9216	2.9312	2.3713
H8	1.0162	2.9544	2.0796	3.3164	3.4777	4.4177	1.6411		3.8967	3.3912	2.2758	2.8525	2.7284
H9	3.4760	1.0921	2.1744	2.7549	4.0577	2.6542	3.6891	3.8967		1.7680	2.5025	1.7810	4.2694
H10	2.8313	1.0956	2.1751	2.8372	3.8256	3.1260	2.5464	3.3912	1.7680		3.0721	1.7778	3.8343
H11	2.0722	2.1571	1.0979	2.1081	2.8961	2.8508	2.9216	2.2758	2.5025	3.0721		2.4922	2.7624
H12	2.8219	1.0947	2.1685	3.4929	4.5194	3.9387	2.9312	2.8525	1.7810	1.7778	2.4922		4.3295
H13	1.9075	3.6615	2.2820	1.8732	0.9812	3.0031	2.3713	2.7284	4.2694	3.8343	2.7624	4.3295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.889	N1	C3	C4	108.645
N1	C3	H11	106.422	C2	C3	C4	111.586
C2	C3	H11	109.008	C3	N1	H7	111.125
C3	N1	H8	111.921	C3	C2	H9	110.710
C3	C2	H10	110.558	C3	C2	H12	110.091
C3	C4	O5	113.254	C3	C4	O6	123.650
C4	C3	H11	104.569	C4	O5	H13	106.398
O5	C4	O6	123.082	H7	N1	H8	107.497
H9	C2	H10	107.837	H9	C2	H12	109.063
H10	C2	H12	108.517

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

using model chemistry: TPSSh/6-31+G**

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	-0.695
2	C	-0.548
3	C	-0.021
4	C	0.396
5	O	-0.418
6	O	-0.442
7	H	0.315
8	H	0.312
9	H	0.200
10	H	0.162
11	H	0.190
12	H	0.160
13	H	0.390

	x	y	z	Total
	5.332	1.999	0.392	5.708
CHELPG
AIM
ESP

	x	y	z
x	8.335	0.255	0.099
y	0.255	8.634	-0.109
z	0.099	-0.109	6.133

<r²>	163.299
(<r²>)^1/2	12.779

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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