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	hartrees
Energy at 0K	-398.554578
Energy at 298.15K	-398.564654
HF Energy	-398.196194
Nuclear repulsion energy	325.226249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3540	67.40
2	A	3693	3505	72.10
3	A	3597	3414	2.48
4	A	3503	3325	0.70
5	A	3168	3007	22.33
6	A	3094	2937	12.48
7	A	3025	2871	58.12
8	A	1805	1713	221.10
9	A	1719	1632	33.25
10	A	1555	1476	1.37
11	A	1473	1398	55.60
12	A	1427	1354	2.23
13	A	1419	1346	27.74
14	A	1403	1332	38.83
15	A	1350	1281	13.86
16	A	1266	1201	9.47
17	A	1217	1155	15.50
18	A	1193	1132	199.67
19	A	1161	1102	44.78
20	A	1112	1056	100.92
21	A	1049	996	45.02
22	A	1015	963	0.81
23	A	919	872	195.28
24	A	822	780	22.00
25	A	743	706	37.35
26	A	654	621	97.84
27	A	584	554	149.02
28	A	576	546	72.60
29	A	526	499	26.27
30	A	437	415	7.41
31	A	311	295	6.22
32	A	299	284	14.58
33	A	264	251	32.53
34	A	230	218	5.34
35	A	172	163	2.32
36	A	29	27	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.547	0.001
O2	2.061	-0.347	-0.357
O3	0.389	-1.567	0.541
C4	-0.087	0.678	-0.312
C5	-1.514	0.451	0.191
O6	-2.108	-0.692	-0.382
N7	0.446	1.926	0.227
H8	2.552	-1.153	-0.119
H9	-0.124	0.768	-1.403
H10	-1.502	0.399	1.290
H11	-2.112	1.318	-0.095
H12	-1.642	-1.454	-0.008
H13	1.351	2.139	-0.180
H14	0.571	1.858	1.233

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3500	1.2170	1.5298	2.5047	2.9121	2.5048	1.8818	2.1230	2.7823	3.4384	2.5818	2.7528	2.7102
O2	1.3500		2.2560	2.3804	3.7044	4.1838	2.8488	0.9733	2.6671	3.9956	4.5010	3.8811	2.5914	3.1001
O3	1.2170	2.2560		2.4481	2.7964	2.8026	3.5076	2.2992	3.0811	2.8294	3.8710	2.1072	3.8960	3.4995
C4	1.5298	2.3804	2.4481		1.5304	2.4429	1.4597	3.2179	1.0955	2.1552	2.1353	2.6566	2.0539	2.0523
C5	2.5047	3.7044	2.7964	1.5304		1.4095	2.4535	4.3828	2.1383	1.1005	1.0910	1.9197	3.3462	2.7235
O6	2.9121	4.1838	2.8026	2.4429	1.4095		3.7077	4.6908	2.6665	2.0865	2.0299	0.9685	4.4744	4.0362
N7	2.5048	2.8488	3.5076	1.4597	2.4535	3.7077		3.7465	2.0786	2.6935	2.6494	3.9799	1.0148	1.0163
H8	1.8818	0.9733	2.2992	3.2179	4.3828	4.6908	3.7465		3.5359	4.5643	5.2788	4.2070	3.5048	3.8497
H9	2.1230	2.6671	3.0811	1.0955	2.1383	2.6665	2.0786	3.5359		3.0469	2.4423	3.0312	2.3558	2.9358
H10	2.7823	3.9956	2.8294	2.1552	1.1005	2.0865	2.6935	4.5643	3.0469		1.7703	2.2669	3.6504	2.5357
H11	3.4384	4.5010	3.8710	2.1353	1.0910	2.0299	2.6494	5.2788	2.4423	1.7703		2.8126	3.5605	3.0428
H12	2.5818	3.8811	2.1072	2.6566	1.9197	0.9685	3.9799	4.2070	3.0312	2.2669	2.8126		4.6795	4.1726
H13	2.7528	2.5914	3.8960	2.0539	3.3462	4.4744	1.0148	3.5048	2.3558	3.6504	3.5605	4.6795		1.6381
H14	2.7102	3.1001	3.4995	2.0523	2.7235	4.0362	1.0163	3.8497	2.9358	2.5357	3.0428	4.1726	1.6381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.071	C1	C4	C5	109.862
C1	C4	N7	113.806	C1	C4	H9	106.764
O2	C1	O3	122.930	O2	C1	C4	111.350
O3	C1	C4	125.680	C4	C5	O6	112.329
C4	C5	H10	108.912	C4	C5	H11	107.914
C4	N7	H13	110.921	C4	N7	H14	110.687
C5	C4	N7	110.256	C5	C4	H9	107.890
C5	O6	H12	106.172	O6	C5	H10	111.869
O6	C5	H11	107.865	N7	C4	H9	108.025
H10	C5	H11	107.771	H13	N7	H14	107.512

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.583
2	O	-0.586
3	O	-0.475
4	C	-0.105
5	C	-0.023
6	O	-0.655
7	N	-0.731
8	H	0.427
9	H	0.198
10	H	0.125
11	H	0.176
12	H	0.427
13	H	0.329
14	H	0.311

	x	y	z	Total
	3.466	0.209	0.762	3.555
CHELPG
AIM
ESP

	x	y	z
x	7.608	0.220	-0.111
y	0.220	7.408	-0.141
z	-0.111	-0.141	5.454

<r²>	216.406
(<r²>)^1/2	14.711

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)