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	hartrees
Energy at 0K	-322.387322
Energy at 298.15K	-322.396619
HF Energy	-321.764837
Nuclear repulsion energy	244.335667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3508	9.71
2	A	3516	3394	1.88
3	A	3339	3223	216.84
4	A	3151	3041	12.37
5	A	3128	3020	33.04
6	A	3069	2963	16.49
7	A	3026	2921	21.92
8	A	1715	1655	42.97
9	A	1685	1627	208.01
10	A	1541	1487	11.59
11	A	1535	1481	4.93
12	A	1455	1405	10.17
13	A	1382	1334	23.50
14	A	1353	1306	19.11
15	A	1329	1283	349.73
16	A	1287	1243	5.27
17	A	1186	1145	20.00
18	A	1116	1077	16.94
19	A	1056	1019	50.56
20	A	1026	990	2.46
21	A	950	917	119.57
22	A	895	864	148.99
23	A	841	812	118.43
24	A	768	741	2.22
25	A	692	668	13.97
26	A	603	582	8.12
27	A	510	492	1.68
28	A	384	371	0.74
29	A	335	324	12.05
30	A	282	272	17.42
31	A	258	249	4.44
32	A	233	225	1.91
33	A	51	49	0.91

Atom	x (Å)	y (Å)	z (Å)
N1	1.300	-1.148	-0.258
C2	1.279	1.263	0.489
C3	0.633	0.191	-0.443
C4	-0.885	0.051	-0.093
O5	-1.201	-1.144	0.558
O6	-1.736	0.937	-0.343
H7	2.197	-1.093	0.230
H8	1.391	-1.687	-1.124
H9	0.723	2.211	0.411
H10	1.249	0.923	1.540
H11	0.692	0.541	-1.490
H12	2.329	1.440	0.197
H13	-0.350	-1.676	0.601

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5235	1.5068	2.4980	2.6302	3.6833	1.0229	1.0239	3.4730	2.7429	2.1772	2.8215	1.9335
C2	2.5235		1.5600	2.5474	3.4563	3.1440	2.5415	3.3633	1.1020	1.1052	2.1864	1.1044	3.3616
C3	1.5068	1.5600		1.5647	2.4794	2.4854	2.1323	2.1362	2.1950	2.2017	1.1059	2.2010	2.3540
C4	2.4980	2.5474	1.5647		1.3973	1.2530	3.3039	3.0441	2.7396	2.8251	2.1639	3.5134	1.9369
O5	2.6302	3.4563	2.4794	1.3973		2.3303	3.4142	3.1370	3.8706	3.3525	3.2588	4.3893	1.0042
O6	3.6833	3.1440	2.4854	1.2530	2.3303		4.4627	4.1556	2.8701	3.5292	2.7141	4.1310	3.1047
H7	1.0229	2.5415	2.1323	3.3039	3.4142	4.4627		1.6835	3.6225	2.5846	2.8095	2.5362	2.6393
H8	1.0239	3.3633	2.1362	3.0441	3.1370	4.1556	1.6835		4.2419	3.7319	2.3636	3.5209	2.4509
H9	3.4730	1.1020	2.1950	2.7396	3.8706	2.8701	3.6225	4.2419		1.7920	2.5303	1.7944	4.0369
H10	2.7429	1.1052	2.2017	2.8251	3.3525	3.5292	2.5846	3.7319	1.7920		3.1045	1.7995	3.1925
H11	2.1772	2.1864	1.1059	2.1639	3.2588	2.7141	2.8095	2.3636	2.5303	3.1045		2.5162	3.2212
H12	2.8215	1.1044	2.2010	3.5134	4.3893	4.1310	2.5362	3.5209	1.7944	1.7995	2.5162		4.1288
H13	1.9335	3.3616	2.3540	1.9369	1.0042	3.1047	2.6393	2.4509	4.0369	3.1925	3.2212	4.1288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	110.730	N1	C3	C4	108.823
N1	C3	H11	111.965	C2	C3	C4	109.227
C2	C3	H11	109.008	C3	N1	H7	113.515
C3	N1	H8	113.785	C3	C2	H9	109.896
C3	C2	H10	110.230	C3	C2	H12	110.226
C3	C4	O5	113.550	C3	C4	O6	123.416
C4	C3	H11	106.986	C4	O5	H13	106.370
O5	C4	O6	123.016	H7	N1	H8	110.669
H9	C2	H10	108.559	H9	C2	H12	108.831
H10	C2	H12	109.061

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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