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	hartrees
Energy at 0K	-398.103101
Energy at 298.15K	-398.113242
HF Energy	-396.809258
Nuclear repulsion energy	326.404669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3630	45.70
2	A	3767	3568	62.21
3	A	3651	3458	4.51
4	A	3552	3364	1.22
5	A	3187	3018	18.18
6	A	3118	2953	10.52
7	A	3054	2893	47.55
8	A	1815	1719	222.67
9	A	1742	1649	44.34
10	A	1543	1462	3.53
11	A	1465	1387	38.68
12	A	1438	1362	6.09
13	A	1428	1352	49.03
14	A	1413	1338	22.88
15	A	1347	1276	6.68
16	A	1277	1209	17.53
17	A	1222	1157	23.20
18	A	1196	1133	225.38
19	A	1174	1112	25.75
20	A	1125	1065	93.57
21	A	1064	1008	46.69
22	A	1023	969	1.98
23	A	933	883	206.03
24	A	836	792	18.58
25	A	760	720	30.40
26	A	652	618	113.52
27	A	597	565	9.56
28	A	546	517	246.97
29	A	522	495	13.39
30	A	457	432	6.79
31	A	305	289	7.51
32	A	293	278	22.03
33	A	271	256	26.52
34	A	220	208	1.74
35	A	178	168	4.00
36	A	36	34	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.768	-0.550	0.001
O2	2.048	-0.353	-0.365
O3	0.382	-1.558	0.552
C4	-0.082	0.675	-0.310
C5	-1.502	0.452	0.193
O6	-2.104	-0.679	-0.389
N7	0.454	1.916	0.230
H8	2.538	-1.152	-0.133
H9	-0.125	0.766	-1.400
H10	-1.483	0.385	1.291
H11	-2.093	1.325	-0.083
H12	-1.656	-1.447	-0.025
H13	1.351	2.129	-0.183
H14	0.581	1.838	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3454	1.2123	1.5223	2.4881	2.9011	2.4964	1.8750	2.1192	2.7577	3.4215	2.5850	2.7478	2.6931
O2	1.3454		2.2508	2.3653	3.6820	4.1643	2.8367	0.9660	2.6540	3.9692	4.4769	3.8768	2.5848	3.0832
O3	1.2123	2.2508		2.4378	2.7779	2.7998	3.4899	2.2985	3.0772	2.7928	3.8524	2.1215	3.8828	3.4694
C4	1.5223	2.3653	2.4378		1.5226	2.4345	1.4560	3.1992	1.0954	2.1471	2.1261	2.6571	2.0460	2.0419
C5	2.4881	3.6820	2.7779	1.5226		1.4068	2.4432	4.3590	2.1292	1.0998	1.0901	1.9172	3.3310	2.7088
O6	2.9011	4.1643	2.7998	2.4345	1.4068		3.6957	4.6735	2.6508	2.0822	2.0264	0.9603	4.4572	4.0210
N7	2.4964	2.8367	3.4899	1.4560	2.4432	3.6957		3.7274	2.0779	2.6875	2.6336	3.9783	1.0111	1.0126
H8	1.8750	0.9660	2.2985	3.1992	4.3590	4.6735	3.7274		3.5185	4.5347	5.2527	4.2064	3.4899	3.8260
H9	2.1192	2.6540	3.0772	1.0954	2.1292	2.6508	2.0779	3.5185		3.0386	2.4336	3.0217	2.3496	2.9287
H10	2.7577	3.9692	2.7928	2.1471	1.0998	2.0822	2.6875	4.5347	3.0386		1.7729	2.2617	3.6404	2.5253
H11	3.4215	4.4769	3.8524	2.1261	1.0901	2.0264	2.6336	5.2527	2.4336	1.7729		2.8061	3.5390	3.0239
H12	2.5850	3.8768	2.1215	2.6571	1.9172	0.9603	3.9783	4.2064	3.0217	2.2617	2.8061		4.6753	4.1684
H13	2.7478	2.5848	3.8828	2.0460	3.3310	4.4572	1.0111	3.4899	2.3496	3.6404	3.5390	4.6753		1.6374
H14	2.6931	3.0832	3.4694	2.0419	2.7088	4.0210	1.0126	3.8260	2.9287	2.5253	3.0239	4.1684	1.6374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.290	C1	C4	C5	109.598
C1	C4	N7	113.881	C1	C4	H9	106.975
O2	C1	O3	123.210	O2	C1	C4	110.987
O3	C1	C4	125.741	C4	C5	O6	112.354
C4	C5	H10	108.850	C4	C5	H11	107.775
C4	N7	H13	110.764	C4	N7	H14	110.323
C5	C4	N7	110.201	C5	C4	H9	107.718
C5	O6	H12	106.656	O6	C5	H10	111.758
O6	C5	H11	107.824	N7	C4	H9	108.233
H10	C5	H11	108.112	H13	N7	H14	108.020

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2=FULL/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=FULL/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)