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	hartrees
Energy at 0K	-397.861005
Energy at 298.15K	-397.871141
HF Energy	-396.735694
Nuclear repulsion energy	325.668155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3854	3610	62.61
2	A	3805	3563	80.02
3	A	3678	3444	4.33
4	A	3572	3345	1.41
5	A	3218	3014	19.70
6	A	3147	2947	10.01
7	A	3084	2888	48.42
8	A	1818	1702	195.54
9	A	1700	1592	34.09
10	A	1562	1463	1.76
11	A	1466	1373	35.77
12	A	1439	1348	10.61
13	A	1423	1333	60.68
14	A	1412	1323	13.86
15	A	1348	1262	19.38
16	A	1271	1190	8.76
17	A	1221	1143	3.25
18	A	1189	1113	166.14
19	A	1172	1097	76.81
20	A	1121	1050	88.97
21	A	1059	992	56.41
22	A	1024	959	0.93
23	A	923	864	192.01
24	A	828	776	18.67
25	A	747	699	31.64
26	A	648	607	105.67
27	A	588	551	6.63
28	A	566	530	219.95
29	A	525	491	20.31
30	A	448	420	7.41
31	A	310	290	12.49
32	A	302	283	20.66
33	A	274	257	21.41
34	A	225	211	2.69
35	A	176	165	2.97
36	A	32	30	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.769	-0.550	0.002
O2	2.055	-0.349	-0.364
O3	0.375	-1.569	0.548
C4	-0.082	0.675	-0.310
C5	-1.504	0.457	0.194
O6	-2.109	-0.676	-0.389
N7	0.456	1.916	0.230
H8	2.541	-1.154	-0.127
H9	-0.121	0.765	-1.399
H10	-1.484	0.401	1.289
H11	-2.092	1.330	-0.085
H12	-1.649	-1.440	-0.019
H13	1.361	2.117	-0.176
H14	0.583	1.836	1.233

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3519	1.2211	1.5245	2.4938	2.9065	2.4966	1.8763	2.1178	2.7638	3.4245	2.5767	2.7380	2.6917
O2	1.3519		2.2670	2.3704	3.6914	4.1762	2.8353	0.9696	2.6548	3.9774	4.4824	3.8767	2.5685	3.0805
O3	1.2211	2.2670		2.4463	2.7869	2.8009	3.5008	2.3055	3.0800	2.8090	3.8594	2.1067	3.8838	3.4801
C4	1.5245	2.3704	2.4463		1.5241	2.4370	1.4566	3.2031	1.0930	2.1447	2.1256	2.6487	2.0445	2.0424
C5	2.4938	3.6914	2.7869	1.5241		1.4107	2.4437	4.3658	2.1314	1.0974	1.0882	1.9151	3.3318	2.7090
O6	2.9065	4.1762	2.8009	2.4370	1.4107		3.6989	4.6810	2.6548	2.0894	2.0293	0.9648	4.4595	4.0236
N7	2.4966	2.8353	3.5008	1.4566	2.4437	3.6989		3.7279	2.0764	2.6802	2.6337	3.9699	1.0121	1.0135
H8	1.8763	0.9696	2.3055	3.2031	4.3658	4.6810	3.7279		3.5196	4.5413	5.2567	4.2011	3.4773	3.8237
H9	2.1178	2.6548	3.0800	1.0930	2.1314	2.6548	2.0764	3.5196		3.0359	2.4350	3.0170	2.3495	2.9270
H10	2.7638	3.9774	2.8090	2.1447	1.0974	2.0894	2.6802	4.5413	3.0359		1.7665	2.2646	3.6317	2.5179
H11	3.4245	4.4824	3.8594	2.1256	1.0882	2.0293	2.6337	5.2567	2.4350	1.7665		2.8060	3.5430	3.0248
H12	2.5767	3.8767	2.1067	2.6487	1.9151	0.9648	3.9699	4.2011	3.0170	2.2646	2.8060		4.6627	4.1579
H13	2.7380	2.5685	3.8838	2.0445	3.3318	4.4595	1.0121	3.4773	2.3495	3.6317	3.5430	4.6627		1.6332
H14	2.6917	3.0805	3.4801	2.0424	2.7090	4.0236	1.0135	3.8237	2.9270	2.5179	3.0248	4.1579	1.6332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.684	C1	C4	C5	109.772
C1	C4	N7	113.733	C1	C4	H9	106.861
O2	C1	O3	123.468	O2	C1	C4	110.852
O3	C1	C4	125.639	C4	C5	O6	112.216
C4	C5	H10	108.699	C4	C5	H11	107.750
C4	N7	H13	110.535	C4	N7	H14	110.267
C5	C4	N7	110.120	C5	C4	H9	107.923
C5	O6	H12	105.921	O6	C5	H10	112.228
O6	C5	H11	107.902	N7	C4	H9	108.213
H10	C5	H11	107.856	H13	N7	H14	107.470

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/6-31G**

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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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)