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	hartrees
Energy at 0K	-322.881316
Energy at 298.15K	-322.890835
HF Energy	-321.889517
Nuclear repulsion energy	249.818981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3466	16.23
2	A	3581	3364	1.85
3	A	3534	3319	288.72
4	A	3247	3050	4.78
5	A	3216	3020	21.23
6	A	3139	2948	8.82
7	A	3122	2932	14.31
8	A	1831	1720	274.00
9	A	1689	1587	39.93
10	A	1546	1452	12.43
11	A	1539	1445	2.39
12	A	1451	1363	15.13
13	A	1426	1339	303.04
14	A	1416	1330	76.48
15	A	1343	1262	35.20
16	A	1267	1190	14.01
17	A	1235	1160	11.22
18	A	1182	1110	6.39
19	A	1110	1043	47.40
20	A	1042	979	0.64
21	A	968	909	48.15
22	A	907	852	85.49
23	A	878	824	111.57
24	A	818	768	7.06
25	A	737	692	8.50
26	A	572	537	5.09
27	A	536	503	1.79
28	A	416	391	5.02
29	A	359	337	11.58
30	A	289	271	14.91
31	A	283	266	13.09
32	A	246	231	1.68
33	A	54	51	1.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.125	1.309	0.005
C2	1.414	-1.181	-0.244
C3	0.644	-0.028	0.383
C4	-0.854	-0.137	0.059
O5	-1.451	1.041	-0.207
O6	-1.456	-1.196	0.075
H7	1.555	1.295	-0.914
H8	1.815	1.657	0.658
H9	0.979	-2.132	0.051
H10	1.371	-1.113	-1.331
H11	0.703	-0.102	1.472
H12	2.457	-1.150	0.067
H13	-0.725	1.705	-0.165

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5192	1.4702	2.4508	2.5977	3.5967	1.0150	1.0123	3.4442	2.7773	2.0782	2.7969	1.8988
C2	2.5192		1.5220	2.5148	3.6255	2.8879	2.5691	3.0052	1.0864	1.0903	2.1478	1.0886	3.5929
C3	1.4702	1.5220		1.5360	2.4243	2.4223	2.0649	2.0709	2.1561	2.1555	1.0926	2.1552	2.2752
C4	2.4508	2.5148	1.5360		1.3469	1.2180	2.9663	3.2714	2.7090	2.7993	2.1028	3.4618	1.8598
O5	2.5977	3.6255	2.4243	1.3469		2.2539	3.0980	3.4344	4.0044	3.7237	2.9604	4.4877	0.9846
O6	3.5967	2.8879	2.4223	1.2180	2.2539		4.0308	4.3796	2.6091	3.1589	2.7947	3.9133	3.0006
H7	1.0150	2.5691	2.0649	2.9663	3.0980	4.0308		1.6338	3.6066	2.4510	2.8927	2.7839	2.4342
H8	1.0123	3.0052	2.0709	3.2714	3.4344	4.3796	1.6338		3.9276	3.4393	2.2347	2.9391	2.6707
H9	3.4442	1.0864	2.1561	2.7090	4.0044	2.6091	3.6066	3.9276		1.7615	2.4929	1.7747	4.2035
H10	2.7773	1.0903	2.1555	2.7993	3.7237	3.1589	2.4510	3.4393	1.7615		3.0537	1.7703	3.7003
H11	2.0782	2.1478	1.0926	2.1028	2.9604	2.7947	2.8927	2.2347	2.4929	3.0537		2.4790	2.8257
H12	2.7969	1.0886	2.1552	3.4618	4.4877	3.9133	2.7839	2.9391	1.7747	1.7703	2.4790		4.2804
H13	1.8988	3.5929	2.2752	1.8598	0.9846	3.0006	2.4342	2.6707	4.2035	3.7003	2.8257	4.2804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.678	N1	C3	C4	109.204
N1	C3	H11	107.450	C2	C3	C4	110.648
C2	C3	H11	109.365	C3	N1	H7	111.048
C3	N1	H8	111.736	C3	C2	H9	110.395
C3	C2	H10	110.112	C3	C2	H12	110.190
C3	C4	O5	114.315	C3	C4	O6	122.757
C4	C3	H11	105.004	C4	O5	H13	104.749
O5	C4	O6	122.902	H7	N1	H8	107.393
H9	C2	H10	108.050	H9	C2	H12	109.369
H10	C2	H12	108.675

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

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

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

States and conformations

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