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	hartrees
Energy at 0K	-397.905307
Energy at 298.15K	-397.915450
HF Energy	-396.736725
Nuclear repulsion energy	325.394063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3885	3657	52.77
2	A	3840	3615	70.38
3	A	3661	3447	2.08
4	A	3564	3355	0.65
5	A	3192	3005	23.54
6	A	3129	2946	12.87
7	A	3067	2887	49.99
8	A	1838	1730	222.53
9	A	1713	1613	33.03
10	A	1564	1472	1.62
11	A	1477	1391	39.93
12	A	1452	1367	15.43
13	A	1436	1351	58.93
14	A	1421	1337	7.77
15	A	1360	1280	14.36
16	A	1277	1202	12.60
17	A	1227	1155	18.10
18	A	1203	1132	204.64
19	A	1173	1104	27.09
20	A	1127	1061	90.35
21	A	1062	1000	45.64
22	A	1026	966	1.17
23	A	930	875	189.78
24	A	830	781	16.70
25	A	751	707	32.65
26	A	642	604	107.74
27	A	589	555	7.74
28	A	557	524	224.55
29	A	524	493	15.41
30	A	450	424	7.19
31	A	310	292	11.46
32	A	302	284	21.93
33	A	274	258	20.94
34	A	224	211	2.25
35	A	174	164	3.02
36	A	36	34	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	-0.545	0.004
O2	2.062	-0.340	-0.364
O3	0.397	-1.566	0.547
C4	-0.088	0.674	-0.310
C5	-1.514	0.449	0.193
O6	-2.113	-0.690	-0.387
N7	0.442	1.922	0.229
H8	2.555	-1.139	-0.131
H9	-0.125	0.760	-1.400
H10	-1.499	0.394	1.290
H11	-2.106	1.318	-0.088
H12	-1.660	-1.454	-0.017
H13	1.346	2.129	-0.177
H14	0.569	1.849	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3506	1.2177	1.5286	2.5060	2.9221	2.5000	1.8773	2.1197	2.7791	3.4358	2.6025	2.7400	2.6984
O2	1.3506		2.2594	2.3777	3.7038	4.1898	2.8445	0.9673	2.6583	3.9944	4.4943	3.9002	2.5781	3.0930
O3	1.2177	2.2594		2.4471	2.7997	2.8187	3.5029	2.3013	3.0784	2.8268	3.8720	2.1359	3.8836	3.4873
C4	1.5286	2.3777	2.4471		1.5285	2.4425	1.4591	3.2098	1.0937	2.1512	2.1300	2.6615	2.0476	2.0468
C5	2.5060	3.7038	2.7997	1.5285		1.4113	2.4490	4.3792	2.1358	1.0981	1.0891	1.9198	3.3376	2.7163
O6	2.9221	4.1898	2.8187	2.4425	1.4113		3.7053	4.6965	2.6607	2.0890	2.0299	0.9631	4.4673	4.0324
N7	2.5000	2.8445	3.5029	1.4591	2.4490	3.7053		3.7362	2.0790	2.6885	2.6381	3.9844	1.0119	1.0137
H8	1.8773	0.9673	2.3013	3.2098	4.3792	4.6965	3.7362		3.5214	4.5607	5.2690	4.2277	3.4850	3.8372
H9	2.1197	2.6583	3.0784	1.0937	2.1358	2.6607	2.0790	3.5214		3.0420	2.4401	3.0284	2.3523	2.9310
H10	2.7791	3.9944	2.8268	2.1512	1.0981	2.0890	2.6885	4.5607	3.0420		1.7669	2.2690	3.6408	2.5292
H11	3.4358	4.4943	3.8720	2.1300	1.0891	2.0299	2.6381	5.2690	2.4401	1.7669		2.8089	3.5472	3.0302
H12	2.6025	3.9002	2.1359	2.6615	1.9198	0.9631	3.9844	4.2277	3.0284	2.2690	2.8089		4.6798	4.1756
H13	2.7400	2.5781	3.8836	2.0476	3.3376	4.4673	1.0119	3.4850	2.3523	3.6408	3.5472	4.6798		1.6328
H14	2.6984	3.0930	3.4873	2.0468	2.7163	4.0324	1.0137	3.8372	2.9310	2.5292	3.0302	4.1756	1.6328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.013	C1	C4	C5	110.116
C1	C4	N7	113.578	C1	C4	H9	106.695
O2	C1	O3	123.139	O2	C1	C4	111.197
O3	C1	C4	125.638	C4	C5	O6	112.314
C4	C5	H10	108.868	C4	C5	H11	107.736
C4	N7	H13	110.618	C4	N7	H14	110.437
C5	C4	N7	110.096	C5	C4	H9	107.931
C5	O6	H12	106.375	O6	C5	H10	112.106
O6	C5	H11	107.855	N7	C4	H9	108.201
H10	C5	H11	107.765	H13	N7	H14	107.427

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: QCISD/6-31G**

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: QCISD/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)