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	hartrees
Energy at 0K	-397.825990
Energy at 298.15K	-397.836147
HF Energy	-396.711705
Nuclear repulsion energy	325.330024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3585	52.40
2	A	3735	3535	74.91
3	A	3599	3406	2.81
4	A	3502	3315	0.82
5	A	3165	2996	19.08
6	A	3101	2935	10.33
7	A	3044	2882	42.99
8	A	1887	1786	240.12
9	A	1732	1639	38.75
10	A	1562	1478	2.26
11	A	1481	1402	40.81
12	A	1459	1381	38.00
13	A	1443	1366	44.44
14	A	1422	1346	5.40
15	A	1368	1295	9.55
16	A	1282	1213	21.21
17	A	1236	1170	67.47
18	A	1214	1149	172.94
19	A	1180	1117	18.72
20	A	1136	1075	89.39
21	A	1071	1013	46.07
22	A	1030	975	2.49
23	A	944	893	197.06
24	A	839	794	17.14
25	A	761	720	32.30
26	A	646	612	114.37
27	A	596	564	10.76
28	A	552	523	242.90
29	A	527	499	9.43
30	A	454	429	6.72
31	A	312	295	11.18
32	A	302	286	23.61
33	A	276	261	24.25
34	A	225	213	1.80
35	A	176	166	3.23
36	A	39	37	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	-0.543	0.005
O2	2.061	-0.337	-0.366
O3	0.408	-1.562	0.549
C4	-0.091	0.671	-0.309
C5	-1.516	0.444	0.195
O6	-2.116	-0.693	-0.388
N7	0.437	1.922	0.227
H8	2.563	-1.139	-0.132
H9	-0.130	0.759	-1.403
H10	-1.504	0.386	1.297
H11	-2.112	1.317	-0.087
H12	-1.664	-1.467	-0.019
H13	1.343	2.138	-0.183
H14	0.567	1.854	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3488	1.2138	1.5273	2.5070	2.9271	2.4991	1.8840	2.1231	2.7848	3.4404	2.6139	2.7458	2.7028
O2	1.3488		2.2521	2.3771	3.7041	4.1923	2.8450	0.9743	2.6607	4.0003	4.4978	3.9085	2.5839	3.0979
O3	1.2138	2.2521		2.4436	2.8013	2.8285	3.4991	2.2997	3.0798	2.8300	3.8780	2.1500	3.8859	3.4877
C4	1.5273	2.3771	2.4436		1.5287	2.4432	1.4599	3.2170	1.0985	2.1585	2.1336	2.6708	2.0545	2.0534
C5	2.5070	3.7041	2.8013	1.5287		1.4120	2.4495	4.3873	2.1389	1.1029	1.0940	1.9288	3.3440	2.7216
O6	2.9271	4.1923	2.8285	2.4432	1.4120		3.7063	4.7070	2.6610	2.0920	2.0322	0.9696	4.4740	4.0399
N7	2.4991	2.8450	3.4991	1.4599	2.4495	3.7063		3.7440	2.0821	2.6972	2.6390	3.9955	1.0171	1.0187
H8	1.8840	0.9743	2.2997	3.2170	4.3873	4.7070	3.7440		3.5312	4.5728	5.2809	4.2413	3.4972	3.8483
H9	2.1231	2.6607	3.0798	1.0985	2.1389	2.6610	2.0821	3.5312		3.0526	2.4440	3.0373	2.3579	2.9408
H10	2.7848	4.0003	2.8300	2.1585	1.1029	2.0920	2.6972	4.5728	3.0526		1.7746	2.2778	3.6560	2.5398
H11	3.4404	4.4978	3.8780	2.1336	1.0940	2.0322	2.6390	5.2809	2.4440	1.7746		2.8204	3.5522	3.0355
H12	2.6139	3.9085	2.1500	2.6708	1.9288	0.9696	3.9955	4.2413	3.0373	2.2778	2.8204		4.6973	4.1927
H13	2.7458	2.5839	3.8859	2.0545	3.3440	4.4740	1.0171	3.4972	2.3579	3.6560	3.5522	4.6973		1.6415
H14	2.7028	3.0979	3.4877	2.0534	2.7216	4.0399	1.0187	3.8483	2.9408	2.5398	3.0355	4.1927	1.6415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.284	C1	C4	C5	110.239
C1	C4	N7	113.543	C1	C4	H9	106.771
O2	C1	O3	122.915	O2	C1	C4	111.330
O3	C1	C4	125.728	C4	C5	O6	112.304
C4	C5	H10	109.145	C4	C5	H11	107.732
C4	N7	H13	110.814	C4	N7	H14	110.616
C5	C4	N7	110.072	C5	C4	H9	107.882
C5	O6	H12	106.694	O6	C5	H10	111.996
O6	C5	H11	107.702	N7	C4	H9	108.109
H10	C5	H11	107.762	H13	N7	H14	107.477

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

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

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)