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	hartrees
Energy at 0K	-78.999917
Energy at 298.15K	-79.009743
HF Energy	-78.999917
Nuclear repulsion energy	180.015940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3640	40.63
2	A	3729	3601	56.64
3	A	3578	3455	1.93
4	A	3483	3364	0.43
5	A	3133	3026	30.87
6	A	3089	2983	20.38
7	A	3017	2914	62.19
8	A	1788	1726	282.19
9	A	1677	1620	32.84
10	A	1497	1445	3.40
11	A	1429	1380	43.16
12	A	1397	1349	12.43
13	A	1382	1335	35.12
14	A	1369	1322	16.39
15	A	1304	1260	7.87
16	A	1236	1193	28.34
17	A	1174	1133	45.52
18	A	1154	1114	193.98
19	A	1116	1078	31.83
20	A	1080	1043	106.97
21	A	1018	983	28.90
22	A	986	952	1.47
23	A	880	849	186.60
24	A	804	776	14.31
25	A	730	705	22.76
26	A	618	596	105.05
27	A	578	558	19.03
28	A	523	505	227.66
29	A	495	478	8.96
30	A	441	426	8.82
31	A	292	282	45.79
32	A	279	270	7.01
33	A	265	256	3.26
34	A	202	195	1.47
35	A	149	144	4.16
36	A	38	37	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.810	-0.539	0.010
O2	2.096	-0.324	-0.382
O3	0.455	-1.573	0.566
C4	-0.099	0.678	-0.309
C5	-1.545	0.425	0.192
O6	-2.148	-0.724	-0.394
N7	0.409	1.954	0.233
H8	2.612	-1.121	-0.151
H9	-0.135	0.762	-1.409
H10	-1.544	0.367	1.301
H11	-2.151	1.297	-0.097
H12	-1.704	-1.505	-0.021
H13	1.313	2.200	-0.177
H14	0.530	1.900	1.248

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3616	1.2267	1.5521	2.5505	2.9907	2.5343	1.9013	2.1445	2.8328	3.4847	2.6931	2.7904	2.7494
O2	1.3616		2.2697	2.4139	3.7609	4.2625	2.8998	0.9778	2.6854	4.0687	4.5539	3.9955	2.6499	3.1709
O3	1.2267	2.2697		2.4784	2.8514	2.9015	3.5427	2.3178	3.1149	2.8808	3.9326	2.2384	3.9395	3.5401
C4	1.5521	2.4139	2.4784		1.5513	2.4841	1.4764	3.2580	1.1039	2.1854	2.1531	2.7254	2.0796	2.0769
C5	2.5505	3.7609	2.8514	1.5513		1.4231	2.4821	4.4485	2.1600	1.1103	1.1006	1.9481	3.3844	2.7563
O6	2.9907	4.2625	2.9015	2.4841	1.4231		3.7554	4.7830	2.6998	2.1041	2.0424	0.9732	4.5354	4.0927
N7	2.5343	2.8998	3.5427	1.4764	2.4821	3.7554		3.8018	2.1015	2.7334	2.6635	4.0616	1.0219	1.0234
H8	1.9013	0.9778	2.3178	3.2580	4.4485	4.7830	3.8018		3.5608	4.6469	5.3417	4.3353	3.5658	3.9268
H9	2.1445	2.6854	3.1149	1.1039	2.1600	2.6998	2.1015	3.5608		3.0797	2.4637	3.0868	2.3842	2.9667
H10	2.8328	4.0687	2.8808	2.1854	1.1103	2.1041	2.7334	4.6469	3.0797		1.7851	2.2977	3.7012	2.5789
H11	3.4847	4.5539	3.9326	2.1531	1.1006	2.0424	2.6635	5.3417	2.4637	1.7851		2.8387	3.5799	3.0590
H12	2.6931	3.9955	2.2384	2.7254	1.9481	0.9732	4.0616	4.3353	3.0868	2.2977	2.8387		4.7803	4.2657
H13	2.7904	2.6499	3.9395	2.0796	3.3844	4.5354	1.0219	3.5658	2.3842	3.7012	3.5799	4.7803		1.6532
H14	2.7494	3.1709	3.5401	2.0769	2.7563	4.0927	1.0234	3.9268	2.9667	2.5789	3.0590	4.2657	1.6532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.592	C1	C4	C5	110.538
C1	C4	N7	113.587	C1	C4	H9	106.463
O2	C1	O3	122.456	O2	C1	C4	111.712
O3	C1	C4	125.821	C4	C5	O6	113.200
C4	C5	H10	109.270	C4	C5	H11	107.348
C4	N7	H13	111.398	C4	N7	H14	111.072
C5	C4	N7	110.104	C5	C4	H9	107.689
C5	O6	H12	107.276	O6	C5	H10	111.718
O6	C5	H11	107.363	N7	C4	H9	108.204
H10	C5	H11	107.685	H13	N7	H14	107.850

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.254
2	O	-0.313
3	O	-0.126
4	C	0.106
5	C	-0.291
6	O	-0.449
7	N	-0.537
8	H	0.413
9	H	0.180
10	H	0.133
11	H	0.197
12	H	0.388
13	H	0.290
14	H	0.261

	x	y	z	Total
	3.140	0.582	0.738	3.278
CHELPG
AIM
ESP

	x	y	z
x	7.847	0.088	-0.304
y	0.088	7.943	-0.220
z	-0.304	-0.220	5.989

<r²>	177.661
(<r²>)^1/2	13.329

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)