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	hartrees
Energy at 0K	-398.721282
Energy at 298.15K	-398.731377
HF Energy	-398.299679
Nuclear repulsion energy	325.799903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3794	44.63
2	A	3749	3749	51.13
3	A	3614	3614	1.92
4	A	3526	3526	0.58
5	A	3156	3156	23.30
6	A	3086	3086	15.38
7	A	3019	3019	58.31
8	A	1793	1793	248.81
9	A	1735	1735	39.23
10	A	1535	1535	2.44
11	A	1462	1462	50.61
12	A	1425	1425	2.43
13	A	1417	1417	22.41
14	A	1398	1398	34.01
15	A	1343	1343	6.48
16	A	1267	1267	15.63
17	A	1211	1211	25.00
18	A	1186	1186	217.50
19	A	1153	1153	43.12
20	A	1103	1103	100.82
21	A	1047	1047	39.62
22	A	1013	1013	0.22
23	A	913	913	201.38
24	A	826	826	23.18
25	A	750	750	34.47
26	A	654	654	107.18
27	A	585	585	6.74
28	A	561	561	238.53
29	A	522	522	14.36
30	A	446	446	7.48
31	A	306	306	6.18
32	A	292	292	16.49
33	A	268	268	30.33
34	A	221	221	3.68
35	A	172	172	3.28
36	A	35	35	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.547	0.001
O2	2.057	-0.351	-0.357
O3	0.393	-1.560	0.543
C4	-0.085	0.677	-0.310
C5	-1.512	0.450	0.188
O6	-2.107	-0.692	-0.380
N7	0.446	1.925	0.227
H8	2.553	-1.147	-0.124
H9	-0.124	0.765	-1.400
H10	-1.503	0.397	1.286
H11	-2.108	1.315	-0.099
H12	-1.659	-1.458	-0.010
H13	1.345	2.143	-0.182
H14	0.570	1.862	1.230

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3459	1.2104	1.5279	2.5019	2.9105	2.5044	1.8809	2.1192	2.7808	3.4334	2.5988	2.7561	2.7129
O2	1.3459		2.2453	2.3769	3.6988	4.1784	2.8493	0.9663	2.6630	3.9922	4.4937	3.8934	2.5999	3.1034
O3	1.2104	2.2453		2.4410	2.7918	2.8026	3.4996	2.2981	3.0735	2.8241	3.8639	2.1277	3.8913	3.4948
C4	1.5279	2.3769	2.4410		1.5285	2.4428	1.4592	3.2128	1.0939	2.1534	2.1316	2.6693	2.0522	2.0511
C5	2.5019	3.6988	2.7918	1.5285		1.4080	2.4522	4.3789	2.1328	1.0987	1.0889	1.9240	3.3416	2.7230
O6	2.9105	4.1784	2.8026	2.4428	1.4080		3.7067	4.6892	2.6638	2.0801	2.0266	0.9613	4.4715	4.0357
N7	2.5044	2.8493	3.4996	1.4592	2.4522	3.7067		3.7419	2.0778	2.6942	2.6466	3.9919	1.0109	1.0127
H8	1.8809	0.9663	2.2981	3.2128	4.3789	4.6892	3.7419		3.5286	4.5636	5.2715	4.2252	3.5057	3.8502
H9	2.1192	2.6630	3.0735	1.0939	2.1328	2.6638	2.0778	3.5286		3.0416	2.4353	3.0382	2.3537	2.9329
H10	2.7808	3.9922	2.8241	2.1534	1.0987	2.0801	2.6942	4.5636	3.0416		1.7684	2.2680	3.6492	2.5397
H11	3.4334	4.4937	3.8639	2.1316	1.0889	2.0266	2.6466	5.2715	2.4353	1.7684		2.8103	3.5520	3.0397
H12	2.5988	3.8934	2.1277	2.6693	1.9240	0.9613	3.9919	4.2252	3.0382	2.2680	2.8103		4.6928	4.1871
H13	2.7561	2.5999	3.8913	2.0522	3.3416	4.4715	1.0109	3.5057	2.3537	3.6492	3.5520	4.6928		1.6349
H14	2.7129	3.1034	3.4948	2.0511	2.7230	4.0357	1.0127	3.8502	2.9329	2.5397	3.0397	4.1871	1.6349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.740	C1	C4	C5	109.891
C1	C4	N7	113.924	C1	C4	H9	106.691
O2	C1	O3	122.794	O2	C1	C4	111.442
O3	C1	C4	125.713	C4	C5	O6	112.521
C4	C5	H10	109.001	C4	C5	H11	107.879
C4	N7	H13	111.057	C4	N7	H14	110.855
C5	C4	N7	110.298	C5	C4	H9	107.687
C5	O6	H12	107.082	O6	C5	H10	111.561
O6	C5	H11	107.832	N7	C4	H9	108.090
H10	C5	H11	107.868	H13	N7	H14	107.783

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)