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	hartrees
Energy at 0K	-398.125991
Energy at 298.15K	-398.136138
HF Energy	-396.767075
Nuclear repulsion energy	326.969262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3900	3694	62.27
2	A	3854	3650	84.00
3	A	3652	3459	6.05
4	A	3561	3373	2.29
5	A	3173	3005	16.68
6	A	3116	2952	9.54
7	A	3060	2898	36.18
8	A	1889	1789	242.19
9	A	1700	1611	34.38
10	A	1540	1459	3.01
11	A	1477	1399	38.45
12	A	1451	1374	36.75
13	A	1438	1362	46.37
14	A	1413	1339	3.39
15	A	1358	1286	9.73
16	A	1275	1208	20.64
17	A	1226	1161	38.30
18	A	1209	1146	184.55
19	A	1173	1111	12.48
20	A	1141	1081	98.45
21	A	1063	1007	35.63
22	A	1022	968	1.87
23	A	927	878	174.47
24	A	840	796	17.69
25	A	766	726	26.78
26	A	639	605	93.88
27	A	595	563	13.20
28	A	548	519	195.48
29	A	525	497	7.43
30	A	452	428	6.54
31	A	305	289	6.82
32	A	294	278	20.11
33	A	271	257	22.29
34	A	222	211	2.56
35	A	170	161	3.12
36	A	40	38	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.777	-0.542	0.008
O2	2.048	-0.345	-0.365
O3	0.396	-1.548	0.549
C4	-0.087	0.671	-0.314
C5	-1.509	0.443	0.192
O6	-2.099	-0.692	-0.385
N7	0.439	1.917	0.226
H8	2.531	-1.142	-0.128
H9	-0.121	0.754	-1.405
H10	-1.494	0.387	1.289
H11	-2.107	1.310	-0.091
H12	-1.633	-1.445	-0.021
H13	1.347	2.118	-0.169
H14	0.560	1.843	1.229

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3397	1.2034	1.5235	2.4955	2.9061	2.4917	1.8592	2.1172	2.7673	3.4284	2.5732	2.7262	2.6880
O2	1.3397		2.2387	2.3646	3.6854	4.1615	2.8379	0.9623	2.6442	3.9769	4.4805	3.8573	2.5677	3.0883
O3	1.2034	2.2387		2.4290	2.7782	2.7981	3.4797	2.2760	3.0632	2.8038	3.8523	2.1098	3.8542	3.4620
C4	1.5235	2.3646	2.4290		1.5265	2.4315	1.4559	3.1900	1.0948	2.1514	2.1303	2.6374	2.0418	2.0423
C5	2.4955	3.6854	2.7782	1.5265		1.4030	2.4430	4.3516	2.1384	1.0985	1.0905	1.9041	3.3305	2.7055
O6	2.9061	4.1615	2.7981	2.4315	1.4030		3.6905	4.6589	2.6542	2.0810	2.0238	0.9580	4.4514	4.0129
N7	2.4917	2.8379	3.4797	1.4559	2.4430	3.6905		3.7231	2.0797	2.6844	2.6359	3.9569	1.0107	1.0123
H8	1.8592	0.9623	2.2760	3.1900	4.3516	4.6589	3.7231		3.5013	4.5327	5.2464	4.1762	3.4687	3.8255
H9	2.1172	2.6442	3.0632	1.0948	2.1384	2.6542	2.0797	3.5013		3.0455	2.4454	3.0068	2.3535	2.9298
H10	2.7673	3.9769	2.8038	2.1514	1.0985	2.0810	2.6844	4.5327	3.0455		1.7692	2.2561	3.6322	2.5193
H11	3.4284	4.4805	3.8523	2.1303	1.0905	2.0238	2.6359	5.2464	2.4454	1.7692		2.7970	3.5476	3.0230
H12	2.5732	3.8573	2.1098	2.6374	1.9041	0.9580	3.9569	4.1762	3.0068	2.2561	2.7970		4.6472	4.1456
H13	2.7262	2.5677	3.8542	2.0418	3.3305	4.4514	1.0107	3.4687	2.3535	3.6322	3.5476	4.6472		1.6272
H14	2.6880	3.0883	3.4620	2.0423	2.7055	4.0129	1.0123	3.8255	2.9298	2.5193	3.0230	4.1456	1.6272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.583	C1	C4	C5	109.808
C1	C4	N7	113.487	C1	C4	H9	106.775
O2	C1	O3	123.265	O2	C1	C4	111.188
O3	C1	C4	125.533	C4	C5	O6	112.128
C4	C5	H10	108.999	C4	C5	H11	107.815
C4	N7	H13	110.439	C4	N7	H14	110.382
C5	C4	N7	109.972	C5	C4	H9	108.202
C5	O6	H12	105.969	O6	C5	H10	112.019
O6	C5	H11	107.854	N7	C4	H9	108.413
H10	C5	H11	107.844	H13	N7	H14	107.090

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CCD/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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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

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

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)