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	hartrees
Energy at 0K	-398.035014
Energy at 298.15K	-398.044977
HF Energy	-396.790045
Nuclear repulsion energy	323.763085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3699	45.02
2	A	3772	3654	73.79
3	A	3584	3471	4.32
4	A	3489	3380	1.68
5	A	3135	3037	17.82
6	A	3086	2989	11.45
7	A	3031	2936	36.99
8	A	1791	1735	253.34
9	A	1659	1607	29.40
10	A	1495	1448	4.56
11	A	1434	1389	28.14
12	A	1419	1375	34.44
13	A	1396	1352	32.61
14	A	1378	1335	4.67
15	A	1321	1280	3.65
16	A	1248	1209	25.61
17	A	1186	1149	33.91
18	A	1168	1132	202.16
19	A	1142	1106	15.54
20	A	1094	1060	82.67
21	A	1038	1005	43.23
22	A	997	965	2.57
23	A	886	859	143.81
24	A	816	790	14.68
25	A	750	727	16.67
26	A	615	596	72.98
27	A	590	571	34.78
28	A	512	496	92.56
29	A	484	469	90.94
30	A	456	442	6.31
31	A	290	281	16.33
32	A	282	273	22.95
33	A	270	261	5.98
34	A	204	198	0.86
35	A	155	150	4.18
36	A	41	40	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	-0.534	0.018
O2	2.076	-0.330	-0.393
O3	0.440	-1.552	0.581
C4	-0.095	0.671	-0.309
C5	-1.527	0.424	0.192
O6	-2.128	-0.717	-0.401
N7	0.407	1.938	0.233
H8	2.587	-1.121	-0.165
H9	-0.127	0.753	-1.410
H10	-1.520	0.356	1.299
H11	-2.134	1.298	-0.088
H12	-1.680	-1.497	-0.050
H13	1.311	2.182	-0.168
H14	0.524	1.886	1.245

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3547	1.2179	1.5369	2.5244	2.9649	2.5124	1.8885	2.1356	2.7963	3.4626	2.6631	2.7693	2.7271
O2	1.3547		2.2622	2.3922	3.7280	4.2218	2.8848	0.9690	2.6581	4.0326	4.5250	3.9485	2.6357	3.1625
O3	1.2179	2.2622		2.4530	2.8151	2.8730	3.5073	2.3133	3.0983	2.8274	3.8986	2.2129	3.9062	3.5022
C4	1.5369	2.3922	2.4530		1.5378	2.4629	1.4671	3.2289	1.1048	2.1714	2.1453	2.6978	2.0684	2.0678
C5	2.5244	3.7280	2.8151	1.5378		1.4186	2.4573	4.4097	2.1534	1.1089	1.1010	1.9416	3.3579	2.7307
O6	2.9649	4.2218	2.8730	2.4629	1.4186		3.7250	4.7380	2.6799	2.0998	2.0393	0.9651	4.5030	4.0639
N7	2.5124	2.8848	3.5073	1.4671	2.4573	3.7250		3.7778	2.0953	2.7116	2.6404	4.0293	1.0181	1.0203
H8	1.8885	0.9690	2.3133	3.2289	4.4097	4.7380	3.7778		3.5260	4.6032	5.3061	4.2854	3.5414	3.9100
H9	2.1356	2.6581	3.0983	1.1048	2.1534	2.6799	2.0953	3.5260		3.0719	2.4645	3.0535	2.3771	2.9596
H10	2.7963	4.0326	2.8274	2.1714	1.1089	2.0998	2.7116	4.6032	3.0719		1.7863	2.2972	3.6739	2.5537
H11	3.4626	4.5250	3.8986	2.1453	1.1010	2.0393	2.6404	5.3061	2.4645	1.7863		2.8320	3.5572	3.0317
H12	2.6631	3.9485	2.2129	2.6978	1.9416	0.9651	4.0293	4.2854	3.0535	2.2972	2.8320		4.7424	4.2402
H13	2.7693	2.6357	3.9062	2.0684	3.3579	4.5030	1.0181	3.5414	2.3771	3.6739	3.5572	4.7424		1.6444
H14	2.7271	3.1625	3.5022	2.0678	2.7307	4.0639	1.0203	3.9100	2.9596	2.5537	3.0317	4.2402	1.6444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.569	C1	C4	C5	110.374
C1	C4	N7	113.499	C1	C4	H9	106.740
O2	C1	O3	123.041	O2	C1	C4	111.492
O3	C1	C4	125.466	C4	C5	O6	112.772
C4	C5	H10	109.177	C4	C5	H11	107.632
C4	N7	H13	111.393	C4	N7	H14	111.197
C5	C4	N7	109.703	C5	C4	H9	108.034
C5	O6	H12	107.560	O6	C5	H10	111.772
O6	C5	H11	107.406	N7	C4	H9	108.291
H10	C5	H11	107.867	H13	N7	H14	107.554

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: QCISD/aug-cc-pVDZ

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: QCISD/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)