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	hartrees
Energy at 0K	-323.271709
Energy at 298.15K	-323.281264
HF Energy	-321.992370
Nuclear repulsion energy	251.751244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3462	13.26
2	A	3548	3369	5.22
3	A	3512	3334	278.90
4	A	3197	3035	3.69
5	A	3166	3006	18.30
6	A	3111	2954	8.60
7	A	3092	2936	10.74
8	A	1856	1762	252.82
9	A	1660	1576	32.99
10	A	1524	1447	13.67
11	A	1515	1438	3.55
12	A	1440	1367	380.95
13	A	1418	1346	5.81
14	A	1402	1331	7.53
15	A	1335	1267	17.42
16	A	1258	1194	15.03
17	A	1230	1168	8.71
18	A	1178	1118	7.14
19	A	1116	1059	44.00
20	A	1027	975	0.91
21	A	952	904	29.01
22	A	899	853	73.92
23	A	869	825	99.08
24	A	820	778	9.70
25	A	746	708	7.09
26	A	577	548	4.84
27	A	541	514	0.70
28	A	411	390	5.47
29	A	365	346	15.03
30	A	285	270	9.56
31	A	281	266	19.50
32	A	238	226	0.80
33	A	67	64	1.20

Atom	x (Å)	y (Å)	z (Å)
N1	1.091	1.323	-0.024
C2	1.425	-1.159	-0.209
C3	0.638	-0.009	0.378
C4	-0.847	-0.151	0.056
O5	-1.462	1.014	-0.163
O6	-1.416	-1.211	0.035
H7	1.436	1.300	-0.974
H8	1.851	1.641	0.558
H9	0.995	-2.105	0.098
H10	1.393	-1.116	-1.295
H11	0.690	-0.052	1.463
H12	2.462	-1.114	0.109
H13	-0.738	1.674	-0.116

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5112	1.4628	2.4356	2.5759	3.5645	1.0115	1.0084	3.4307	2.7662	2.0638	2.7988	1.8648
C2	2.5112		1.5127	2.5003	3.6150	2.8521	2.5754	2.9342	1.0829	1.0871	2.1362	1.0849	3.5659
C3	1.4628	1.5127		1.5257	2.3980	2.4038	2.0438	2.0557	2.1444	2.1430	1.0872	2.1495	2.2288
C4	2.4356	2.5003	1.5257		1.3356	1.2035	2.8936	3.2771	2.6859	2.7879	2.0861	3.4464	1.8355
O5	2.5759	3.6150	2.3980	1.3356		2.2346	3.0228	3.4483	3.9796	3.7380	2.9006	4.4725	0.9807
O6	3.5645	2.8521	2.4038	1.2035	2.2346		3.9307	4.3676	2.5721	3.1091	2.7957	3.8792	2.9670
H7	1.0115	2.5754	2.0438	2.8936	3.0228	3.9307		1.6240	3.5961	2.4368	2.8849	2.8379	2.3666
H8	1.0084	2.9342	2.0557	3.2771	3.4483	4.3676	1.6240		3.8693	3.3526	2.2430	2.8571	2.6755
H9	3.4307	1.0829	2.1444	2.6859	3.9796	2.5721	3.5961	3.8693		1.7535	2.4843	1.7696	4.1625
H10	2.7662	1.0871	2.1430	2.7879	3.7380	3.1091	2.4368	3.3526	1.7535		3.0382	1.7644	3.7030
H11	2.0638	2.1362	1.0872	2.0861	2.9006	2.7957	2.8849	2.2430	2.4843	3.0382		2.4698	2.7402
H12	2.7988	1.0849	2.1495	3.4464	4.4725	3.8792	2.8379	2.8571	1.7696	1.7644	2.4698		4.2497
H13	1.8648	3.5659	2.2288	1.8355	0.9807	2.9670	2.3666	2.6755	4.1625	3.7030	2.7402	4.2497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.112	N1	C3	C4	109.155
N1	C3	H11	107.144	C2	C3	C4	110.749
C2	C3	H11	109.403	C3	N1	H7	110.046
C3	N1	H8	111.250	C3	C2	H9	110.311
C3	C2	H10	109.958	C3	C2	H12	110.600
C3	C4	O5	113.712	C3	C4	O6	123.041
C4	C3	H11	104.706	C4	O5	H13	103.768
O5	C4	O6	123.220	H7	N1	H8	107.030
H9	C2	H10	107.820	H9	C2	H12	109.436
H10	C2	H12	108.654

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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