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	hartrees
Energy at 0K	-398.872792
Energy at 298.15K	-398.882560
HF Energy	-398.872792
Nuclear repulsion energy	322.257149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3582	3563	0.87
2	A	3577	3557	118.94
3	A	3451	3432	0.64
4	A	3374	3356	0.30
5	A	3018	3002	25.00
6	A	2947	2931	15.39
7	A	2863	2847	66.49
8	A	1716	1707	199.41
9	A	1624	1615	22.14
10	A	1466	1458	0.80
11	A	1418	1410	66.87
12	A	1348	1341	0.96
13	A	1343	1336	8.18
14	A	1310	1303	31.07
15	A	1281	1273	10.32
16	A	1198	1192	7.07
17	A	1154	1148	2.28
18	A	1124	1118	124.51
19	A	1093	1087	117.48
20	A	1039	1033	100.55
21	A	993	988	25.05
22	A	945	940	7.29
23	A	861	856	157.64
24	A	775	771	20.55
25	A	705	701	29.47
26	A	631	628	67.09
27	A	566	563	143.56
28	A	538	535	10.51
29	A	512	509	31.54
30	A	403	401	6.47
31	A	304	302	3.62
32	A	289	288	5.39
33	A	236	235	14.56
34	A	217	216	21.73
35	A	154	153	1.78
36	A	17	17	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	-0.547	0.006
O2	2.085	-0.333	-0.374
O3	0.431	-1.571	0.558
C4	-0.093	0.677	-0.309
C5	-1.537	0.433	0.193
O6	-2.140	-0.710	-0.390
N7	0.426	1.946	0.229
H8	2.595	-1.131	-0.137
H9	-0.130	0.766	-1.408
H10	-1.524	0.378	1.300
H11	-2.143	1.307	-0.087
H12	-1.672	-1.479	-0.024
H13	1.334	2.175	-0.176
H14	0.549	1.890	1.242

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3587	1.2197	1.5465	2.5394	2.9686	2.5308	1.8948	2.1413	2.8148	3.4775	2.6404	2.7803	2.7437
O2	1.3587		2.2661	2.4015	3.7452	4.2413	2.8826	0.9762	2.6802	4.0413	4.5433	3.9436	2.6255	3.1477
O3	1.2197	2.2661		2.4660	2.8329	2.8723	3.5326	2.3146	3.1054	2.8590	3.9147	2.1847	3.9225	3.5298
C4	1.5465	2.4015	2.4660		1.5482	2.4738	1.4732	3.2439	1.1033	2.1743	2.1556	2.6878	2.0731	2.0711
C5	2.5394	3.7452	2.8329	1.5482		1.4178	2.4790	4.4304	2.1574	1.1088	1.0994	1.9292	3.3783	2.7525
O6	2.9686	4.2413	2.8723	2.4738	1.4178		3.7448	4.7599	2.6935	2.1026	2.0403	0.9713	4.5206	4.0810
N7	2.5308	2.8826	3.5326	1.4732	2.4790	3.7448		3.7823	2.0937	2.7220	2.6656	4.0250	1.0199	1.0217
H8	1.8948	0.9762	2.3146	3.2439	4.4304	4.7599	3.7823		3.5552	4.6161	5.3281	4.2829	3.5385	3.9000
H9	2.1413	2.6802	3.1054	1.1033	2.1574	2.6935	2.0937	3.5552		3.0709	2.4677	3.0553	2.3764	2.9577
H10	2.8148	4.0413	2.8590	2.1743	1.1088	2.1026	2.7220	4.6161	3.0709		1.7802	2.2858	3.6845	2.5667
H11	3.4775	4.5433	3.9147	2.1556	1.0994	2.0403	2.6656	5.3281	2.4677	1.7802		2.8264	3.5840	3.0578
H12	2.6404	3.9436	2.1847	2.6878	1.9292	0.9713	4.0250	4.2829	3.0553	2.2858	2.8264		4.7342	4.2295
H13	2.7803	2.6255	3.9225	2.0731	3.3783	4.5206	1.0199	3.5385	2.3764	3.6845	3.5840	4.7342		1.6450
H14	2.7437	3.1477	3.5298	2.0711	2.7525	4.0810	1.0217	3.9000	2.9577	2.5667	3.0578	4.2295	1.6450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.354	C1	C4	C5	110.279
C1	C4	N7	113.856	C1	C4	H9	106.625
O2	C1	O3	122.920	O2	C1	C4	111.343
O3	C1	C4	125.706	C4	C5	O6	112.960
C4	C5	H10	108.705	C4	C5	H11	107.807
C4	N7	H13	111.212	C4	N7	H14	110.929
C5	C4	N7	110.239	C5	C4	H9	107.728
C5	O6	H12	106.196	O6	C5	H10	112.065
O6	C5	H11	107.625	N7	C4	H9	107.843
H10	C5	H11	107.444	H13	N7	H14	107.369

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: BLYP/6-31G(2df,p)

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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Number	Element	Mulliken
1	C	0.363
2	O	-0.325
3	O	-0.317
4	C	-0.110
5	C	-0.054
6	O	-0.372
7	N	-0.461
8	H	0.283
9	H	0.111
10	H	0.066
11	H	0.107
12	H	0.272
13	H	0.224
14	H	0.213

	x	y	z	Total
	3.269	0.351	0.616	3.345
CHELPG
AIM
ESP

	x	y	z
x	8.881	0.098	0.013
y	0.098	8.294	-0.011
z	0.013	-0.011	6.055

<r²>	220.323
(<r²>)^1/2	14.843

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)