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	hartrees
Energy at 0K	-398.040359
Energy at 298.15K	-398.050506
HF Energy	-396.832880
Nuclear repulsion energy	326.052535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3670	73.96
2	A	3807	3618	85.11
3	A	3633	3452	5.07
4	A	3538	3362	1.73
5	A	3172	3014	18.72
6	A	3101	2947	11.38
7	A	3039	2887	50.17
8	A	1810	1720	211.77
9	A	1662	1579	35.10
10	A	1531	1455	3.07
11	A	1465	1392	41.67
12	A	1427	1356	2.67
13	A	1411	1341	55.63
14	A	1398	1329	21.24
15	A	1337	1270	8.32
16	A	1261	1199	9.48
17	A	1217	1156	3.78
18	A	1191	1132	188.53
19	A	1169	1111	59.71
20	A	1121	1065	92.32
21	A	1057	1005	44.85
22	A	1019	968	2.60
23	A	925	879	172.75
24	A	830	789	20.39
25	A	747	710	25.82
26	A	637	605	100.30
27	A	584	555	13.84
28	A	558	530	191.14
29	A	529	503	14.44
30	A	445	423	8.03
31	A	312	297	7.69
32	A	303	288	14.95
33	A	263	250	23.88
34	A	224	213	4.68
35	A	175	166	2.86
36	A	36	34	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.774	-0.549	0.002
O2	2.052	-0.345	-0.370
O3	0.390	-1.558	0.554
C4	-0.085	0.672	-0.311
C5	-1.505	0.445	0.198
O6	-2.111	-0.680	-0.392
N7	0.448	1.917	0.229
H8	2.529	-1.150	-0.130
H9	-0.128	0.759	-1.402
H10	-1.477	0.373	1.295
H11	-2.097	1.323	-0.070
H12	-1.637	-1.435	-0.036
H13	1.352	2.124	-0.176
H14	0.576	1.833	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3469	1.2123	1.5251	2.4941	2.9146	2.4979	1.8598	2.1207	2.7548	3.4276	2.5681	2.7404	2.6880
O2	1.3469		2.2556	2.3673	3.6880	4.1766	2.8374	0.9656	2.6533	3.9680	4.4816	3.8606	2.5733	3.0802
O3	1.2123	2.2556		2.4383	2.7803	2.8142	3.4904	2.2826	3.0763	2.7860	3.8559	2.1141	3.8746	3.4629
C4	1.5251	2.3673	2.4383		1.5257	2.4372	1.4578	3.1911	1.0959	2.1466	2.1284	2.6309	2.0470	2.0408
C5	2.4941	3.6880	2.7803	1.5257		1.4073	2.4456	4.3504	2.1340	1.1004	1.0913	1.8989	3.3351	2.7073
O6	2.9146	4.1766	2.8142	2.4372	1.4073		3.6982	4.6710	2.6498	2.0872	2.0280	0.9600	4.4610	4.0218
N7	2.4979	2.8374	3.4904	1.4578	2.4456	3.6982		3.7238	2.0822	2.6882	2.6302	3.9558	1.0128	1.0143
H8	1.8598	0.9656	2.2826	3.1911	4.3504	4.6710	3.7238		3.5105	4.5165	5.2453	4.1761	3.4789	3.8164
H9	2.1207	2.6533	3.0763	1.0959	2.1340	2.6498	2.0822	3.5105		3.0407	2.4430	2.9921	2.3576	2.9309
H10	2.7548	3.9680	2.7860	2.1466	1.1004	2.0872	2.6882	4.5165	3.0407		1.7745	2.2504	3.6385	2.5208
H11	3.4276	4.4816	3.8559	2.1284	1.0913	2.0280	2.6302	5.2453	2.4430	1.7745		2.7954	3.5427	3.0169
H12	2.5681	3.8606	2.1141	2.6309	1.8989	0.9600	3.9558	4.1761	2.9921	2.2504	2.7954		4.6491	4.1453
H13	2.7404	2.5733	3.8746	2.0470	3.3351	4.4610	1.0128	3.4789	2.3576	3.6385	3.5427	4.6491		1.6339
H14	2.6880	3.0802	3.4629	2.0408	2.7073	4.0218	1.0143	3.8164	2.9309	2.5208	3.0169	4.1453	1.6339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	105.891	C1	C4	C5	109.676
C1	C4	N7	113.716	C1	C4	H9	106.875
O2	C1	O3	123.529	O2	C1	C4	110.879
O3	C1	C4	125.542	C4	C5	O6	112.337
C4	C5	H10	108.571	C4	C5	H11	107.680
C4	N7	H13	110.607	C4	N7	H14	109.991
C5	C4	N7	110.094	C5	C4	H9	107.848
C5	O6	H12	105.098	O6	C5	H10	112.100
O6	C5	H11	107.854	N7	C4	H9	108.415
H10	C5	H11	108.121	H13	N7	H14	107.425

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)