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	hartrees
Energy at 0K	-323.086135
Energy at 298.15K	-323.095758
HF Energy	-321.945735
Nuclear repulsion energy	250.572092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3462	9.27
2	A	3563	3380	183.84
3	A	3543	3361	103.19
4	A	3201	3037	5.99
5	A	3171	3008	22.79
6	A	3100	2941	10.73
7	A	3083	2925	12.57
8	A	1864	1768	238.18
9	A	1658	1573	37.29
10	A	1518	1440	19.27
11	A	1510	1432	2.34
12	A	1460	1385	385.53
13	A	1428	1354	7.41
14	A	1410	1337	5.25
15	A	1338	1270	9.60
16	A	1264	1199	11.12
17	A	1231	1168	15.09
18	A	1182	1121	6.19
19	A	1119	1061	51.22
20	A	1033	980	0.82
21	A	964	915	51.73
22	A	916	869	70.50
23	A	887	842	89.94
24	A	820	777	11.88
25	A	743	705	7.92
26	A	570	541	6.37
27	A	541	513	0.84
28	A	414	393	5.44
29	A	366	347	13.90
30	A	311	295	13.70
31	A	285	271	12.58
32	A	250	237	1.43
33	A	72	68	1.26

Atom	x (Å)	y (Å)	z (Å)
N1	1.073	1.344	-0.047
C2	1.453	-1.151	-0.190
C3	0.641	0.004	0.378
C4	-0.853	-0.162	0.053
O5	-1.487	1.002	-0.142
O6	-1.399	-1.236	0.014
H7	1.430	1.306	-0.997
H8	1.824	1.685	0.540
H9	1.050	-2.103	0.156
H10	1.401	-1.143	-1.284
H11	0.693	-0.019	1.473
H12	2.500	-1.068	0.112
H13	-0.766	1.663	-0.097

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5272	1.4700	2.4463	2.5843	3.5736	1.0159	1.0129	3.4525	2.7965	2.0765	2.8069	1.8672
C2	2.5272		1.5222	2.5209	3.6443	2.8613	2.5860	2.9520	1.0906	1.0947	2.1508	1.0930	3.5849
C3	1.4700	1.5222		1.5376	2.4069	2.4155	2.0515	2.0623	2.1580	2.1578	1.0965	2.1628	2.2265
C4	2.4463	2.5209	1.5376		1.3395	1.2060	2.9100	3.2888	2.7199	2.7983	2.1037	3.4738	1.8332
O5	2.5843	3.6443	2.4069	1.3395		2.2450	3.0548	3.4493	4.0203	3.7745	2.8986	4.4997	0.9794
O6	3.5736	2.8613	2.4155	1.2060	2.2450		3.9356	4.3824	2.6020	3.0881	2.8264	3.9046	2.9697
H7	1.0159	2.5860	2.0515	2.9100	3.0548	3.9356		1.6317	3.6187	2.4659	2.8987	2.8308	2.3999
H8	1.0129	2.9520	2.0623	3.2888	3.4493	4.3824	1.6317		3.8857	3.3918	2.2488	2.8671	2.6677
H9	3.4525	1.0906	2.1580	2.7199	4.0203	2.6020	3.6187	3.8857		1.7655	2.4910	1.7824	4.1886
H10	2.7965	1.0947	2.1578	2.7983	3.7745	3.0881	2.4659	3.3918	1.7655		3.0603	1.7784	3.7390
H11	2.0765	2.1508	1.0965	2.1037	2.8986	2.8264	2.8987	2.2488	2.4910	3.0603		2.4937	2.7247
H12	2.8069	1.0930	2.1628	3.4738	4.4997	3.9046	2.8308	2.8671	1.7824	1.7784	2.4937		4.2628
H13	1.8672	3.5849	2.2265	1.8332	0.9794	2.9697	2.3999	2.6677	4.1886	3.7390	2.7247	4.2628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.244	N1	C3	C4	108.833
N1	C3	H11	107.115	C2	C3	C4	110.949
C2	C3	H11	109.354	C3	N1	H7	109.880
C3	N1	H8	110.978	C3	C2	H9	110.278
C3	C2	H10	110.019	C3	C2	H12	110.512
C3	C4	O5	113.381	C3	C4	O6	122.925
C4	C3	H11	104.761	C4	O5	H13	103.381
O5	C4	O6	123.667	H7	N1	H8	107.084
H9	C2	H10	107.784	H9	C2	H12	109.430
H10	C2	H12	108.759

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CH(NH2)COOH (Alanine)

using model chemistry: MP2=FULL/6-311G**

States and conformations

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