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	hartrees
Energy at 0K	-395.239400
Energy at 298.15K	-395.249487
HF Energy	-394.497543
Nuclear repulsion energy	321.326911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3539	3378	1.22
2	A	3503	3343	5.20
3	A	3498	3338	71.58
4	A	3437	3281	0.74
5	A	3185	3040	18.96
6	A	3122	2980	5.88
7	A	3031	2893	55.77
8	A	1768	1687	32.03
9	A	1699	1621	99.93
10	A	1609	1536	0.72
11	A	1477	1410	69.98
12	A	1435	1370	2.31
13	A	1423	1358	6.64
14	A	1389	1326	34.87
15	A	1383	1320	12.49
16	A	1276	1218	14.66
17	A	1216	1161	6.31
18	A	1168	1115	25.34
19	A	1114	1064	200.21
20	A	1051	1003	73.40
21	A	1031	984	44.54
22	A	982	938	29.37
23	A	844	805	204.83
24	A	792	756	52.47
25	A	712	680	42.79
26	A	647	617	123.64
27	A	622	594	235.33
28	A	561	536	1.67
29	A	530	506	51.73
30	A	416	397	6.17
31	A	314	300	6.93
32	A	297	283	11.09
33	A	254	243	31.32
34	A	240	229	19.44
35	A	173	165	1.01
36	A	48	45	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	-0.583	0.010
O2	2.056	-0.440	-0.348
O3	0.268	-1.597	0.544
C4	-0.050	0.691	-0.319
C5	-1.487	0.526	0.195
O6	-2.135	-0.627	-0.389
N7	0.557	1.930	0.221
H8	2.571	-1.258	-0.132
H9	-0.085	0.774	-1.410
H10	-1.451	0.485	1.296
H11	-2.044	1.420	-0.089
H12	-1.709	-1.437	-0.026
H13	1.466	2.125	-0.203
H14	0.658	1.894	1.239

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3771	1.2374	1.5323	2.4899	2.8977	2.5278	1.9616	2.1282	2.7512	3.4268	2.5880	2.8132	2.7664
O2	1.3771		2.3089	2.3917	3.7130	4.1962	2.8617	0.9898	2.6813	3.9823	4.5106	3.9079	2.6366	3.1504
O3	1.2374	2.3089		2.4666	2.7771	2.7550	3.5536	2.4233	3.0929	2.8031	3.8540	2.0638	3.9809	3.5813
C4	1.5323	2.3917	2.4666		1.5350	2.4680	1.4810	3.2719	1.0954	2.1474	2.1355	2.7137	2.0898	2.0913
C5	2.4899	3.7130	2.7771	1.5350		1.4457	2.4801	4.4448	2.1458	1.1026	1.0910	1.9873	3.3818	2.7501
O6	2.8977	4.1962	2.7550	2.4680	1.4457		3.7628	4.7552	2.6850	2.1319	2.0709	0.9845	4.5363	4.0997
N7	2.5278	2.8617	3.5536	1.4810	2.4801	3.7628		3.7870	2.1001	2.6969	2.6690	4.0653	1.0216	1.0233
H8	1.9616	0.9898	2.4233	3.2719	4.4448	4.7552	3.7870		3.5800	4.6096	5.3360	4.2844	3.5597	3.9339
H9	2.1282	2.6813	3.0929	1.0954	2.1458	2.6850	2.1001	3.5800		3.0452	2.4502	3.0721	2.3854	2.9708
H10	2.7512	3.9823	2.8031	2.1474	1.1026	2.1319	2.6969	4.6096	3.0452		1.7733	2.3469	3.6663	2.5365
H11	3.4268	4.5106	3.8540	2.1355	1.0910	2.0709	2.6690	5.3360	2.4502	1.7733		2.8770	3.5822	3.0477
H12	2.5880	3.9079	2.0638	2.7137	1.9873	0.9845	4.0653	4.2844	3.0721	2.3469	2.8770		4.7743	4.2771
H13	2.8132	2.6366	3.9809	2.0898	3.3818	4.5363	1.0216	3.5597	2.3854	3.6663	3.5822	4.7743		1.6687
H14	2.7664	3.1504	3.5813	2.0913	2.7501	4.0997	1.0233	3.9339	2.9708	2.5365	3.0477	4.2771	1.6687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	110.887	C1	C4	C5	108.538
C1	C4	N7	114.036	C1	C4	H9	107.005
O2	C1	O3	123.957	O2	C1	C4	110.473
O3	C1	C4	125.558	C4	C5	O6	111.754
C4	C5	H10	107.879	C4	C5	H11	107.620
C4	N7	H13	111.927	C4	N7	H14	111.951
C5	C4	N7	110.617	C5	C4	H9	108.166
C5	O6	H12	108.217	O6	C5	H10	112.873
O6	C5	H11	108.640	N7	C4	H9	108.270
H10	C5	H11	107.878	H13	N7	H14	109.376

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)