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	hartrees
Energy at 0K	-398.849036
Energy at 298.15K	-398.859118
HF Energy	-398.849036
Nuclear repulsion energy	326.551609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3551	0.31
2	A	3740	3547	165.86
3	A	3623	3436	3.44
4	A	3532	3349	0.90
5	A	3159	2995	22.63
6	A	3081	2922	12.56
7	A	3005	2849	66.10
8	A	1844	1749	247.10
9	A	1713	1625	37.31
10	A	1542	1463	1.43
11	A	1475	1399	52.70
12	A	1417	1344	12.26
13	A	1412	1339	56.95
14	A	1402	1330	36.11
15	A	1343	1274	11.48
16	A	1258	1193	8.84
17	A	1226	1162	48.31
18	A	1208	1146	165.32
19	A	1173	1112	35.14
20	A	1137	1078	110.30
21	A	1047	992	42.77
22	A	1012	959	0.99
23	A	904	857	195.87
24	A	823	781	32.93
25	A	752	713	42.78
26	A	663	629	91.78
27	A	595	564	179.91
28	A	573	543	38.10
29	A	538	510	30.53
30	A	428	406	8.26
31	A	317	300	5.33
32	A	301	286	9.70
33	A	254	241	30.27
34	A	232	220	13.60
35	A	168	160	1.92
36	A	28	27	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.770	-0.546	-0.004
O2	2.053	-0.350	-0.345
O3	0.380	-1.562	0.528
C4	-0.085	0.679	-0.313
C5	-1.510	0.452	0.189
O6	-2.097	-0.689	-0.374
N7	0.449	1.919	0.224
H8	2.537	-1.156	-0.105
H9	-0.123	0.770	-1.405
H10	-1.498	0.405	1.289
H11	-2.109	1.317	-0.101
H12	-1.623	-1.442	0.002
H13	1.352	2.130	-0.184
H14	0.575	1.850	1.229

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3427	1.2109	1.5256	2.4960	2.8936	2.4962	1.8726	2.1194	2.7779	3.4309	2.5552	2.7453	2.7014
O2	1.3427		2.2430	2.3736	3.6911	4.1639	2.8362	0.9700	2.6675	3.9812	4.4909	3.8511	2.5827	3.0823
O3	1.2109	2.2430		2.4382	2.7828	2.7764	3.4949	2.2848	3.0699	2.8242	3.8578	2.0743	3.8843	3.4888
C4	1.5256	2.3736	2.4382		1.5270	2.4330	1.4533	3.2074	1.0961	2.1529	2.1329	2.6387	2.0473	2.0456
C5	2.4960	3.6911	2.7828	1.5270		1.4014	2.4474	4.3648	2.1359	1.1009	1.0916	1.9071	3.3386	2.7167
O6	2.8936	4.1639	2.7764	2.4330	1.4014		3.6933	4.6652	2.6615	2.0786	2.0248	0.9660	4.4588	4.0190
N7	2.4962	2.8362	3.4949	1.4533	2.4474	3.6933		3.7311	2.0740	2.6861	2.6485	3.9549	1.0133	1.0146
H8	1.8726	0.9700	2.2848	3.2074	4.3648	4.6652	3.7311		3.5320	4.5455	5.2638	4.1718	3.4943	3.8293
H9	2.1194	2.6675	3.0699	1.0961	2.1359	2.6615	2.0740	3.5320		3.0457	2.4381	3.0203	2.3495	2.9306
H10	2.7779	3.9812	2.8242	2.1529	1.1009	2.0786	2.6861	4.5455	3.0457		1.7710	2.2546	3.6425	2.5273
H11	3.4309	4.4909	3.8578	2.1329	1.0916	2.0248	2.6485	5.2638	2.4381	1.7710		2.8039	3.5570	3.0426
H12	2.5552	3.8511	2.0743	2.6387	1.9071	0.9660	3.9549	4.1718	3.0203	2.2546	2.8039		4.6533	4.1441
H13	2.7453	2.5827	3.8843	2.0473	3.3386	4.4588	1.0133	3.4943	2.3495	3.6425	3.5570	4.6533		1.6364
H14	2.7014	3.0823	3.4888	2.0456	2.7167	4.0190	1.0146	3.8293	2.9306	2.5273	3.0426	4.1441	1.6364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.028	C1	C4	C5	109.701
C1	C4	N7	113.825	C1	C4	H9	106.737
O2	C1	O3	122.808	O2	C1	C4	111.531
O3	C1	C4	125.608	C4	C5	O6	112.293
C4	C5	H10	108.939	C4	C5	H11	107.923
C4	N7	H13	110.939	C4	N7	H14	110.703
C5	C4	N7	110.377	C5	C4	H9	107.898
C5	O6	H12	105.860	O6	C5	H10	111.776
O6	C5	H11	107.979	N7	C4	H9	108.062
H10	C5	H11	107.754	H13	N7	H14	107.597

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: mPW1PW91/6-31G*

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	0.607
2	O	-0.585
3	O	-0.493
4	C	-0.160
5	C	-0.070
6	O	-0.646
7	N	-0.740
8	H	0.432
9	H	0.224
10	H	0.142
11	H	0.196
12	H	0.433
13	H	0.338
14	H	0.323

	x	y	z	Total
	3.632	0.286	0.729	3.715
CHELPG
AIM
ESP

	x	y	z
x	7.658	0.219	-0.006
y	0.219	7.393	-0.044
z	-0.006	-0.044	5.388

<r²>	214.993
(<r²>)^1/2	14.663

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)