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	hartrees
Energy at 0K	-320.703030
Energy at 298.15K	-320.712641
HF Energy	-320.063296
Nuclear repulsion energy	246.998656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3381	4.31
2	A	3435	3280	0.65
3	A	3190	3046	6.32
4	A	3161	3018	21.83
5	A	3111	2971	194.66
6	A	3109	2968	89.43
7	A	3089	2949	10.68
8	A	1763	1683	172.49
9	A	1747	1668	29.51
10	A	1600	1528	7.60
11	A	1594	1522	7.53
12	A	1486	1419	15.83
13	A	1441	1376	317.51
14	A	1422	1358	78.15
15	A	1369	1307	23.60
16	A	1270	1212	2.56
17	A	1214	1159	15.98
18	A	1157	1105	29.81
19	A	1090	1040	39.68
20	A	1060	1012	1.75
21	A	998	953	117.18
22	A	970	926	99.66
23	A	852	813	83.07
24	A	782	746	6.19
25	A	718	686	5.90
26	A	562	536	3.54
27	A	531	507	0.12
28	A	413	394	8.69
29	A	377	360	19.82
30	A	324	310	14.41
31	A	281	268	13.51
32	A	236	225	0.45
33	A	85	81	2.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.078	1.357	-0.051
C2	1.447	-1.191	-0.202
C3	0.659	-0.016	0.402
C4	-0.855	-0.162	0.062
O5	-1.463	1.052	-0.143
O6	-1.437	-1.253	0.011
H7	1.403	1.331	-1.023
H8	1.810	1.753	0.542
H9	0.959	-2.125	0.087
H10	1.433	-1.123	-1.296
H11	0.741	-0.033	1.496
H12	2.486	-1.191	0.144
H13	-0.686	1.711	-0.108

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5785	1.5048	2.4614	2.5613	3.6252	1.0252	1.0221	3.4861	2.7973	2.1061	2.9170	1.8010
C2	2.5785		1.5386	2.5359	3.6747	2.8928	2.6525	3.0584	1.0925	1.0962	2.1728	1.0942	3.6034
C3	1.5048	1.5386		1.5590	2.4371	2.4651	2.0972	2.1153	2.1534	2.1699	1.0968	2.1875	2.2479
C4	2.4614	2.5359	1.5590		1.3727	1.2376	2.9166	3.3173	2.6730	2.8291	2.1500	3.4969	1.8885
O5	2.5613	3.6747	2.4371	1.3727		2.3104	3.0112	3.4170	4.0011	3.8008	2.9532	4.5502	1.0195
O6	3.6252	2.8928	2.4651	1.2376	2.3104		3.9766	4.4570	2.5506	3.1563	2.9049	3.9253	3.0605
H7	1.0252	2.6525	2.0972	2.9166	3.0112	3.9766		1.6716	3.6565	2.4693	2.9395	2.9821	2.3125
H8	1.0221	3.0584	2.1153	3.3173	3.4170	4.4570	1.6716		3.9963	3.4344	2.2893	3.0471	2.5802
H9	3.4861	1.0925	2.1534	2.6730	4.0011	2.5506	3.6565	3.9963		1.7718	2.5315	1.7903	4.1785
H10	2.7973	1.0962	2.1699	2.8291	3.8008	3.1563	2.4693	3.4344	1.7718		3.0757	1.7844	3.7332
H11	2.1061	2.1728	1.0968	2.1500	2.9532	2.9049	2.9395	2.2893	2.5315	3.0757		2.4924	2.7663
H12	2.9170	1.0942	2.1875	3.4969	4.5502	3.9253	2.9821	3.0471	1.7903	1.7844	2.4924		4.3068
H13	1.8010	3.6034	2.2479	1.8885	1.0195	3.0605	2.3125	2.5802	4.1785	3.7332	2.7663	4.3068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.820	N1	C3	C4	106.893
N1	C3	H11	107.053	C2	C3	C4	109.902
C2	C3	H11	109.939	C3	N1	H7	110.537
C3	N1	H8	112.259	C3	C2	H9	108.666
C3	C2	H10	109.747	C3	C2	H12	111.251
C3	C4	O5	112.311	C3	C4	O6	123.232
C4	C3	H11	106.814	C4	O5	H13	103.277
O5	C4	O6	124.444	H7	N1	H8	109.468
H9	C2	H10	108.100	H9	C2	H12	109.909
H10	C2	H12	109.111

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

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

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