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	hartrees
Energy at 0K	-397.971553
Energy at 298.15K	-397.981683
HF Energy	-396.808987
Nuclear repulsion energy	326.076100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3830	3640	45.39
2	A	3765	3578	61.65
3	A	3648	3466	4.32
4	A	3548	3372	1.17
5	A	3184	3025	18.41
6	A	3115	2960	10.68
7	A	3051	2900	47.80
8	A	1811	1721	222.11
9	A	1741	1655	43.78
10	A	1542	1466	3.36
11	A	1464	1391	39.95
12	A	1436	1365	4.30
13	A	1426	1355	45.32
14	A	1411	1341	25.44
15	A	1346	1279	6.63
16	A	1275	1211	17.14
17	A	1220	1159	23.72
18	A	1194	1134	223.94
19	A	1172	1114	29.56
20	A	1121	1065	93.00
21	A	1062	1009	46.55
22	A	1022	971	1.76
23	A	934	887	204.68
24	A	834	793	17.94
25	A	758	720	30.48
26	A	651	619	113.39
27	A	595	565	9.20
28	A	546	519	247.81
29	A	521	496	12.41
30	A	455	432	6.81
31	A	305	289	7.38
32	A	293	278	21.93
33	A	270	257	26.67
34	A	219	209	1.75
35	A	177	168	3.98
36	A	36	34	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.770	-0.550	0.001
O2	2.051	-0.351	-0.365
O3	0.386	-1.560	0.552
C4	-0.083	0.675	-0.310
C5	-1.504	0.451	0.194
O6	-2.107	-0.680	-0.389
N7	0.452	1.919	0.230
H8	2.543	-1.150	-0.133
H9	-0.126	0.766	-1.401
H10	-1.487	0.384	1.292
H11	-2.097	1.324	-0.083
H12	-1.660	-1.449	-0.025
H13	1.350	2.133	-0.183
H14	0.580	1.841	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3464	1.2130	1.5246	2.4927	2.9067	2.4999	1.8761	2.1213	2.7627	3.4261	2.5913	2.7508	2.6965
O2	1.3464		2.2524	2.3680	3.6871	4.1710	2.8398	0.9662	2.6568	3.9748	4.4818	3.8845	2.5874	3.0860
O3	1.2130	2.2524		2.4407	2.7832	2.8062	3.4944	2.2999	3.0800	2.7988	3.8579	2.1287	3.8867	3.4742
C4	1.5246	2.3680	2.4407		1.5248	2.4377	1.4576	3.2022	1.0959	2.1495	2.1281	2.6607	2.0476	2.0435
C5	2.4927	3.6871	2.7832	1.5248		1.4079	2.4463	4.3646	2.1313	1.1003	1.0905	1.9185	3.3343	2.7120
O6	2.9067	4.1710	2.8062	2.4377	1.4079		3.6999	4.6808	2.6539	2.0837	2.0274	0.9606	4.4617	4.0256
N7	2.4999	2.8398	3.4944	1.4576	2.4463	3.6999		3.7309	2.0792	2.6909	2.6359	3.9833	1.0114	1.0129
H8	1.8761	0.9662	2.2999	3.2022	4.3646	4.6808	3.7309		3.5215	4.5407	5.2580	4.2149	3.4929	3.8293
H9	2.1213	2.6568	3.0800	1.0959	2.1313	2.6539	2.0792	3.5215		3.0410	2.4356	3.0252	2.3509	2.9302
H10	2.7627	3.9748	2.7988	2.1495	1.1003	2.0837	2.6909	4.5407	3.0410		1.7735	2.2634	3.6442	2.5292
H11	3.4261	4.4818	3.8579	2.1281	1.0905	2.0274	2.6359	5.2580	2.4356	1.7735		2.8073	3.5416	3.0265
H12	2.5913	3.8845	2.1287	2.6607	1.9185	0.9606	3.9833	4.2149	3.0252	2.2634	2.8073		4.6809	4.1739
H13	2.7508	2.5874	3.8867	2.0476	3.3343	4.4617	1.0114	3.4929	2.3509	3.6442	3.5416	4.6809		1.6377
H14	2.6965	3.0860	3.4742	2.0435	2.7120	4.0256	1.0129	3.8293	2.9302	2.5292	3.0265	4.1739	1.6377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.284	C1	C4	C5	109.656
C1	C4	N7	113.898	C1	C4	H9	106.958
O2	C1	O3	123.205	O2	C1	C4	110.982
O3	C1	C4	125.751	C4	C5	O6	112.383
C4	C5	H10	108.858	C4	C5	H11	107.761
C4	N7	H13	110.760	C4	N7	H14	110.316
C5	C4	N7	110.194	C5	C4	H9	107.705
C5	O6	H12	106.664	O6	C5	H10	111.771
O6	C5	H11	107.801	N7	C4	H9	108.192
H10	C5	H11	108.097	H13	N7	H14	108.001

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)