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	hartrees
Energy at 0K	-397.342826
Energy at 298.15K	-397.352480
HF Energy	-396.605880
Nuclear repulsion energy	316.594582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3528	8.34
2	A	3649	3522	20.63
3	A	3603	3478	50.28
4	A	3522	3400	3.99
5	A	3182	3071	17.93
6	A	3113	3005	11.45
7	A	3046	2940	46.63
8	A	1716	1656	46.41
9	A	1644	1587	164.47
10	A	1531	1478	6.50
11	A	1420	1370	8.28
12	A	1403	1355	4.46
13	A	1387	1339	10.05
14	A	1369	1322	28.33
15	A	1295	1250	17.65
16	A	1249	1206	11.92
17	A	1160	1120	23.85
18	A	1132	1092	15.99
19	A	1091	1053	217.63
20	A	1025	989	79.24
21	A	993	959	51.79
22	A	962	929	71.70
23	A	795	767	48.95
24	A	715	690	204.63
25	A	696	672	77.88
26	A	602	581	155.69
27	A	574	554	25.24
28	A	484	467	178.81
29	A	470	454	108.35
30	A	434	419	30.99
31	A	288	278	40.16
32	A	278	268	23.26
33	A	262	253	1.34
34	A	195	188	0.11
35	A	144	139	6.08
36	A	44	42	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	-0.560	0.016
O2	2.117	-0.369	-0.380
O3	0.407	-1.606	0.576
C4	-0.080	0.680	-0.309
C5	-1.539	0.469	0.195
O6	-2.193	-0.691	-0.398
N7	0.467	1.961	0.230
H8	2.706	-1.137	-0.193
H9	-0.116	0.762	-1.409
H10	-1.541	0.416	1.303
H11	-2.116	1.354	-0.101
H12	-1.836	-1.540	-0.063
H13	1.357	2.238	-0.193
H14	0.562	1.970	1.251

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3900	1.2490	1.5547	2.5600	3.0230	2.5525	2.0040	2.1481	2.8431	3.4883	2.8115	2.8613	2.8262
O2	1.3900		2.3166	2.4364	3.7946	4.3224	2.9204	0.9859	2.7066	4.1027	4.5784	4.1347	2.7223	3.2488
O3	1.2490	2.3166		2.4995	2.8699	2.9239	3.5844	2.4690	3.1338	2.9004	3.9473	2.3333	4.0335	3.6426
C4	1.5547	2.4364	2.4995		1.5575	2.5204	1.4937	3.3291	1.1033	2.1913	2.1537	2.8410	2.1229	2.1240
C5	2.5600	3.7946	2.8699	1.5575		1.4577	2.5002	4.5552	2.1637	1.1091	1.0968	2.0468	3.4158	2.7899
O6	3.0230	4.3224	2.9239	2.5204	1.4577		3.8085	4.9242	2.7290	2.1315	2.0672	0.9802	4.6073	4.1706
N7	2.5525	2.9204	3.5844	1.4937	2.5002	3.8085		3.8465	2.1127	2.7513	2.6735	4.2007	1.0241	1.0257
H8	2.0040	0.9859	2.4690	3.3291	4.5552	4.9242	3.8465		3.6129	4.7633	5.4280	4.5617	3.6349	4.0423
H9	2.1481	2.7066	3.1338	1.1033	2.1637	2.7290	2.1127	3.6129		3.0826	2.4612	3.1729	2.4139	2.9992
H10	2.8431	4.1027	2.9004	2.1913	1.1091	2.1315	2.7513	4.7633	3.0826		1.7832	2.4037	3.7360	2.6156
H11	3.4883	4.5784	3.9473	2.1537	1.0968	2.0672	2.6735	5.4280	2.4612	1.7832		2.9070	3.5850	3.0625
H12	2.8115	4.1347	2.3333	2.8410	2.0468	0.9802	4.2007	4.5617	3.1729	2.4037	2.9070		4.9482	4.4495
H13	2.8613	2.7223	4.0335	2.1229	3.4158	4.6073	1.0241	3.6349	2.4139	3.7360	3.5850	4.9482		1.6704
H14	2.8262	3.2488	3.6426	2.1240	2.7899	4.1706	1.0257	4.0423	2.9992	2.6156	3.0625	4.4495	1.6704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	113.937	C1	C4	C5	110.689
C1	C4	N7	113.704	C1	C4	H9	106.600
O2	C1	O3	122.676	O2	C1	C4	111.537
O3	C1	C4	125.781	C4	C5	O6	113.382
C4	C5	H10	109.371	C4	C5	H11	107.190
C4	N7	H13	113.645	C4	N7	H14	113.635
C5	C4	N7	110.038	C5	C4	H9	107.594
C5	O6	H12	112.721	O6	C5	H10	111.565
O6	C5	H11	107.199	N7	C4	H9	107.943
H10	C5	H11	107.873	H13	N7	H14	109.166

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)