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	hartrees
Energy at 0K	-320.621312
Energy at 298.15K	-320.631008
Nuclear repulsion energy	248.778159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3422	5.89
2	A	3538	3330	0.94
3	A	3436	3235	234.05
4	A	3236	3046	4.57
5	A	3201	3013	23.56
6	A	3155	2970	6.81
7	A	3137	2952	12.49
8	A	1895	1784	225.93
9	A	1789	1684	38.42
10	A	1621	1525	9.09
11	A	1615	1520	6.20
12	A	1521	1432	15.36
13	A	1463	1378	27.46
14	A	1456	1370	409.67
15	A	1400	1318	39.15
16	A	1301	1224	5.03
17	A	1261	1187	21.02
18	A	1207	1136	29.39
19	A	1119	1053	37.51
20	A	1081	1017	0.25
21	A	998	939	87.60
22	A	931	877	136.03
23	A	874	823	123.17
24	A	818	770	9.49
25	A	750	706	8.51
26	A	572	539	5.55
27	A	552	520	0.55
28	A	419	395	6.29
29	A	382	360	17.13
30	A	320	301	13.31
31	A	292	275	15.92
32	A	237	223	0.36
33	A	81	76	1.68

Atom	x (Å)	y (Å)	z (Å)
N1	1.054	1.366	-0.059
C2	1.467	-1.157	-0.191
C3	0.652	0.004	0.396
C4	-0.846	-0.176	0.060
O5	-1.493	1.002	-0.131
O6	-1.388	-1.265	0.002
H7	1.365	1.358	-1.028
H8	1.768	1.783	0.528
H9	1.020	-2.099	0.119
H10	1.445	-1.114	-1.282
H11	0.727	-0.006	1.486
H12	2.503	-1.114	0.145
H13	-0.790	1.707	-0.107

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5608	1.4911	2.4504	2.5736	3.5900	1.0175	1.0145	3.4707	2.7926	2.0923	2.8806	1.8749
C2	2.5608		1.5355	2.5251	3.6640	2.8636	2.6531	3.0417	1.0879	1.0920	2.1640	1.0902	3.6474
C3	1.4911	1.5355		1.5463	2.4234	2.4347	2.0899	2.1037	2.1538	2.1663	1.0924	2.1776	2.2869
C4	2.4504	2.5251	1.5463		1.3573	1.2170	2.9028	3.3006	2.6804	2.8155	2.1303	3.4796	1.8917
O5	2.5736	3.6640	2.4234	1.3573		2.2725	3.0161	3.4176	3.9992	3.7985	2.9255	4.5303	0.9966
O6	3.5900	2.8636	2.4347	1.2170	2.2725		3.9393	4.4188	2.5513	3.1139	2.8737	3.8970	3.0334
H7	1.0175	2.6531	2.0899	2.9028	3.0161	3.9393		1.6630	3.6591	2.4861	2.9302	2.9640	2.3688
H8	1.0145	3.0417	2.1037	3.3006	3.4176	4.4188	1.6630		3.9749	3.4308	2.2805	3.0135	2.6364
H9	3.4707	1.0879	2.1538	2.6804	3.9992	2.5513	3.6591	3.9749		1.7645	2.5172	1.7811	4.2208
H10	2.7926	1.0920	2.1663	2.8155	3.7985	3.1139	2.4861	3.4308	1.7645		3.0659	1.7763	3.7855
H11	2.0923	2.1640	1.0924	2.1303	2.9255	2.8737	2.9302	2.2805	2.5172	3.0659		2.4862	2.7876
H12	2.8806	1.0902	2.1776	3.4796	4.5303	3.8970	2.9640	3.0135	1.7811	1.7763	2.4862		4.3436
H13	1.8749	3.6474	2.2869	1.8917	0.9966	3.0334	2.3688	2.6364	4.2208	3.7855	2.7876	4.3436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.566	N1	C3	C4	107.543
N1	C3	H11	107.150	C2	C3	C4	110.042
C2	C3	H11	109.712	C3	N1	H7	111.435
C3	N1	H8	112.813	C3	C2	H9	109.177
C3	C2	H10	109.919	C3	C2	H12	110.924
C3	C4	O5	112.999	C3	C4	O6	123.110
C4	C3	H11	106.400	C4	O5	H13	105.946
O5	C4	O6	123.874	H7	N1	H8	109.849
H9	C2	H10	108.087	H9	C2	H12	109.713
H10	C2	H12	108.973

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

using model chemistry: CISD/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: CISD/3-21G

States and conformations

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