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	hartrees
Energy at 0K	-397.888563
Energy at 298.15K	-397.898706
HF Energy	-396.736115
Nuclear repulsion energy	326.047643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3858	3605	62.22
2	A	3807	3557	80.10
3	A	3682	3441	4.47
4	A	3576	3341	1.46
5	A	3221	3010	19.57
6	A	3151	2944	9.88
7	A	3087	2885	47.93
8	A	1822	1703	196.74
9	A	1702	1591	34.35
10	A	1564	1461	1.86
11	A	1468	1371	34.49
12	A	1442	1348	12.11
13	A	1425	1332	62.36
14	A	1414	1321	11.68
15	A	1349	1261	19.41
16	A	1273	1189	9.18
17	A	1222	1142	3.01
18	A	1190	1112	169.12
19	A	1173	1096	73.31
20	A	1123	1050	89.70
21	A	1061	991	55.61
22	A	1025	958	0.93
23	A	922	862	192.71
24	A	831	776	19.30
25	A	750	700	31.33
26	A	649	607	105.89
27	A	590	551	6.33
28	A	566	529	221.22
29	A	526	491	19.57
30	A	451	421	7.38
31	A	310	290	13.41
32	A	302	282	21.12
33	A	275	257	20.31
34	A	225	210	2.60
35	A	176	165	3.04
36	A	31	29	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.766	-0.550	0.003
O2	2.051	-0.351	-0.364
O3	0.371	-1.567	0.548
C4	-0.081	0.675	-0.310
C5	-1.501	0.459	0.193
O6	-2.105	-0.674	-0.389
N7	0.458	1.913	0.230
H8	2.535	-1.157	-0.127
H9	-0.119	0.765	-1.398
H10	-1.481	0.402	1.287
H11	-2.088	1.330	-0.086
H12	-1.645	-1.437	-0.019
H13	1.363	2.112	-0.174
H14	0.584	1.833	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3506	1.2200	1.5222	2.4891	2.9004	2.4929	1.8746	2.1154	2.7583	3.4193	2.5695	2.7340	2.6871
O2	1.3506		2.2653	2.3671	3.6858	4.1685	2.8320	0.9690	2.6509	3.9712	4.4765	3.8675	2.5651	3.0770
O3	1.2200	2.2653		2.4431	2.7813	2.7935	3.4961	2.3039	3.0766	2.8028	3.8528	2.0982	3.8788	3.4745
C4	1.5222	2.3671	2.4431		1.5220	2.4336	1.4549	3.1993	1.0919	2.1418	2.1232	2.6441	2.0422	2.0400
C5	2.4891	3.6858	2.7813	1.5220		1.4094	2.4406	4.3596	2.1292	1.0962	1.0870	1.9131	3.3277	2.7050
O6	2.9004	4.1685	2.7935	2.4336	1.4094		3.6944	4.6725	2.6518	2.0873	2.0275	0.9642	4.4541	4.0178
N7	2.4929	2.8320	3.4961	1.4549	2.4406	3.6944		3.7240	2.0747	2.6761	2.6313	3.9637	1.0112	1.0126
H8	1.8746	0.9690	2.3039	3.1993	4.3596	4.6725	3.7240		3.5152	4.5345	5.2501	4.1911	3.4732	3.8196
H9	2.1154	2.6509	3.0766	1.0919	2.1292	2.6518	2.0747	3.5152		3.0326	2.4326	3.0127	2.3476	2.9243
H10	2.7583	3.9712	2.8028	2.1418	1.0962	2.0873	2.6761	4.5345	3.0326		1.7649	2.2621	3.6264	2.5130
H11	3.4193	4.4765	3.8528	2.1232	1.0870	2.0275	2.6313	5.2501	2.4326	1.7649		2.8034	3.5400	3.0217
H12	2.5695	3.8675	2.0982	2.6441	1.9131	0.9642	3.9637	4.1911	3.0127	2.2621	2.8034		4.6552	4.1504
H13	2.7340	2.5651	3.8788	2.0422	3.3277	4.4541	1.0112	3.4732	2.3476	3.6264	3.5400	4.6552		1.6317
H14	2.6871	3.0770	3.4745	2.0400	2.7050	4.0178	1.0126	3.8196	2.9243	2.5130	3.0217	4.1504	1.6317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.676	C1	C4	C5	109.704
C1	C4	N7	113.706	C1	C4	H9	106.892
O2	C1	O3	123.504	O2	C1	C4	110.834
O3	C1	C4	125.625	C4	C5	O6	112.178
C4	C5	H10	108.685	C4	C5	H11	107.768
C4	N7	H13	110.510	C4	N7	H14	110.244
C5	C4	N7	110.114	C5	C4	H9	107.954
C5	O6	H12	105.885	O6	C5	H10	112.224
O6	C5	H11	107.922	N7	C4	H9	108.260
H10	C5	H11	107.880	H13	N7	H14	107.463

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

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

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)