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	hartrees
Energy at 0K	-322.793527
Energy at 298.15K	-322.803138
HF Energy	-321.859145
Nuclear repulsion energy	249.942489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3414	8.62
2	A	3520	3317	0.87
3	A	3453	3254	251.59
4	A	3228	3042	4.66
5	A	3196	3011	20.19
6	A	3113	2933	17.98
7	A	3109	2929	3.46
8	A	1870	1762	213.53
9	A	1719	1620	40.55
10	A	1561	1471	13.55
11	A	1554	1464	3.30
12	A	1468	1383	424.87
13	A	1465	1380	3.82
14	A	1436	1353	7.90
15	A	1371	1292	34.54
16	A	1281	1207	6.56
17	A	1251	1179	9.03
18	A	1192	1124	6.00
19	A	1138	1072	57.17
20	A	1051	990	1.00
21	A	982	925	78.70
22	A	929	875	64.87
23	A	880	829	105.58
24	A	822	775	15.72
25	A	741	698	9.75
26	A	566	534	7.57
27	A	541	510	0.71
28	A	423	398	5.92
29	A	378	356	21.37
30	A	310	292	15.87
31	A	290	273	13.43
32	A	243	229	1.09
33	A	76	71	1.36

Atom	x (Å)	y (Å)	z (Å)
N1	1.056	1.358	-0.056
C2	1.470	-1.135	-0.179
C3	0.644	0.013	0.379
C4	-0.845	-0.170	0.053
O5	-1.509	0.986	-0.124
O6	-1.381	-1.260	-0.003
H7	1.348	1.329	-1.033
H8	1.858	1.682	0.480
H9	1.073	-2.090	0.166
H10	1.432	-1.132	-1.273
H11	0.703	0.005	1.475
H12	2.514	-1.045	0.134
H13	-0.810	1.687	-0.065

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5301	1.4715	2.4406	2.5927	3.5765	1.0203	1.0177	3.4552	2.7960	2.0732	2.8172	1.8948
C2	2.5301		1.5209	2.5188	3.6583	2.8598	2.6106	2.9188	1.0906	1.0944	2.1506	1.0933	3.6302
C3	1.4715	1.5209		1.5352	2.4162	2.4227	2.0542	2.0654	2.1576	2.1585	1.0975	2.1626	2.2612
C4	2.4406	2.5188	1.5352		1.3456	1.2157	2.8696	3.3037	2.7162	2.8042	2.1086	3.4717	1.8610
O5	2.5927	3.6583	2.4162	1.3456		2.2528	3.0184	3.4909	4.0274	3.8022	2.9002	4.5147	0.9915
O6	3.5765	2.8598	2.4227	1.2157	2.2528		3.9002	4.4018	2.5967	3.0891	2.8504	3.9037	3.0019
H7	1.0203	2.6106	2.0542	2.8696	3.0184	3.9002		1.6350	3.6338	2.4734	2.9085	2.8908	2.3928
H8	1.0177	2.9188	2.0654	3.3037	3.4909	4.4018	1.6350		3.8656	3.3418	2.2663	2.8261	2.7231
H9	3.4552	1.0906	2.1576	2.7162	4.0274	2.5967	3.6338	3.8656		1.7660	2.4981	1.7804	4.2271
H10	2.7960	1.0944	2.1585	2.8042	3.8022	3.0891	2.4734	3.3418	1.7660		3.0616	1.7770	3.7986
H11	2.0732	2.1506	1.0975	2.1086	2.9002	2.8504	2.9085	2.2663	2.4981	3.0616		2.4865	2.7364
H12	2.8172	1.0933	2.1626	3.4717	4.5147	3.9037	2.8908	2.8261	1.7804	1.7770	2.4865		4.3076
H13	1.8948	3.6302	2.2612	1.8610	0.9915	3.0019	2.3928	2.7231	4.2271	3.7986	2.7364	4.3076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.442	N1	C3	C4	108.515
N1	C3	H11	106.705	C2	C3	C4	111.010
C2	C3	H11	109.374	C3	N1	H7	109.722
C3	N1	H8	110.825	C3	C2	H9	110.330
C3	C2	H10	110.180	C3	C2	H12	110.568
C3	C4	O5	113.849	C3	C4	O6	123.029
C4	C3	H11	105.224	C4	O5	H13	104.535
O5	C4	O6	123.090	H7	N1	H8	106.695
H9	C2	H10	107.848	H9	C2	H12	109.220
H10	C2	H12	108.631

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

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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