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	hartrees
Energy at 0K	-395.135453
Energy at 298.15K	-395.145675
HF Energy	-394.504003
Nuclear repulsion energy	324.193739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3703	3445	30.91
2	A	3696	3439	69.92
3	A	3661	3407	4.05
4	A	3562	3315	1.11
5	A	3246	3021	18.07
6	A	3181	2960	6.05
7	A	3105	2889	51.59
8	A	1842	1714	187.73
9	A	1810	1684	26.30
10	A	1639	1525	0.92
11	A	1512	1407	59.66
12	A	1477	1374	0.69
13	A	1462	1361	18.68
14	A	1444	1343	48.95
15	A	1422	1324	4.83
16	A	1311	1220	13.78
17	A	1248	1161	3.40
18	A	1205	1121	131.65
19	A	1176	1094	147.28
20	A	1094	1018	38.12
21	A	1076	1001	80.68
22	A	1021	950	13.30
23	A	855	796	144.09
24	A	817	761	151.33
25	A	749	697	44.70
26	A	650	605	159.73
27	A	616	573	243.20
28	A	588	547	8.90
29	A	546	508	53.90
30	A	434	404	6.21
31	A	322	300	8.13
32	A	304	282	10.63
33	A	261	243	40.47
34	A	241	225	11.96
35	A	178	165	1.67
36	A	48	45	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	-0.577	0.007
O2	2.045	-0.445	-0.327
O3	0.266	-1.582	0.523
C4	-0.052	0.687	-0.324
C5	-1.482	0.528	0.193
O6	-2.121	-0.628	-0.372
N7	0.560	1.915	0.213
H8	2.566	-1.249	-0.116
H9	-0.087	0.764	-1.411
H10	-1.448	0.496	1.289
H11	-2.039	1.414	-0.098
H12	-1.707	-1.437	-0.013
H13	1.459	2.119	-0.212
H14	0.653	1.896	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3642	1.2207	1.5227	2.4792	2.8757	2.5067	1.9595	2.1152	2.7449	3.4115	2.5838	2.8021	2.7582
O2	1.3642		2.2761	2.3833	3.6959	4.1705	2.8403	0.9809	2.6797	3.9619	4.4931	3.8941	2.6326	3.1348
O3	1.2207	2.2761		2.4428	2.7601	2.7218	3.5231	2.4099	3.0604	2.8006	3.8307	2.0499	3.9576	3.5692
C4	1.5227	2.3833	2.4428		1.5290	2.4521	1.4735	3.2627	1.0903	2.1413	2.1276	2.7108	2.0852	2.0883
C5	2.4792	3.6959	2.7601	1.5290		1.4373	2.4685	4.4317	2.1393	1.0965	1.0859	1.9890	3.3686	2.7380
O6	2.8757	4.1705	2.7218	2.4521	1.4373		3.7415	4.7346	2.6748	2.1161	2.0623	0.9769	4.5159	4.0770
N7	2.5067	2.8403	3.5231	1.4735	2.4685	3.7415		3.7609	2.0936	2.6832	2.6649	4.0533	1.0155	1.0172
H8	1.9595	0.9809	2.4099	3.2627	4.4317	4.7346	3.7609		3.5725	4.5965	5.3193	4.2784	3.5466	3.9177
H9	2.1152	2.6797	3.0604	1.0903	2.1393	2.6748	2.0936	3.5725		3.0353	2.4411	3.0698	2.3805	2.9638
H10	2.7449	3.9619	2.8006	2.1413	1.0965	2.1161	2.6832	4.5965	3.0353		1.7647	2.3454	3.6518	2.5251
H11	3.4115	4.4931	3.8307	2.1276	1.0859	2.0623	2.6649	5.3193	2.4411	1.7647		2.8716	3.5704	3.0384
H12	2.5838	3.8941	2.0499	2.7108	1.9890	0.9769	4.0533	4.2784	3.0698	2.3454	2.8716		4.7660	4.2679
H13	2.8021	2.6326	3.9576	2.0852	3.3686	4.5159	1.0155	3.5466	2.3805	3.6518	3.5704	4.7660		1.6633
H14	2.7582	3.1348	3.5692	2.0883	2.7380	4.0770	1.0172	3.9177	2.9638	2.5251	3.0384	4.2679	1.6633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	112.319	C1	C4	C5	108.666
C1	C4	N7	113.559	C1	C4	H9	106.923
O2	C1	O3	123.320	O2	C1	C4	111.173
O3	C1	C4	125.498	C4	C5	O6	111.480
C4	C5	H10	108.159	C4	C5	H11	107.702
C4	N7	H13	112.503	C4	N7	H14	112.661
C5	C4	N7	110.589	C5	C4	H9	108.359
C5	O6	H12	109.468	O6	C5	H10	112.568
O6	C5	H11	108.846	N7	C4	H9	108.566
H10	C5	H11	107.912	H13	N7	H14	109.823

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CID/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: CID/3-21G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)