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	hartrees
Energy at 0K	-398.115080
Energy at 298.15K	-398.125151
HF Energy	-396.867608
Nuclear repulsion energy	325.745926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3687	48.65
2	A	3810	3640	73.52
3	A	3622	3460	3.97
4	A	3528	3370	1.92
5	A	3160	3018	18.42
6	A	3103	2964	12.60
7	A	3044	2908	41.85
8	A	1821	1740	252.80
9	A	1677	1602	34.46
10	A	1532	1463	4.22
11	A	1470	1404	29.16
12	A	1443	1378	10.25
13	A	1422	1359	43.35
14	A	1411	1348	12.67
15	A	1348	1287	6.80
16	A	1269	1212	19.66
17	A	1217	1163	15.31
18	A	1189	1136	220.29
19	A	1158	1106	31.78
20	A	1112	1063	89.17
21	A	1054	1007	37.02
22	A	1019	973	1.62
23	A	913	872	170.80
24	A	829	792	16.54
25	A	754	720	20.25
26	A	620	592	67.59
27	A	587	561	51.05
28	A	530	506	136.19
29	A	506	484	78.69
30	A	456	436	7.86
31	A	303	289	6.02
32	A	293	280	15.80
33	A	264	253	26.62
34	A	215	205	1.60
35	A	163	156	4.52
36	A	41	39	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	-0.538	0.006
O2	2.063	-0.332	-0.385
O3	0.429	-1.543	0.572
C4	-0.093	0.667	-0.311
C5	-1.514	0.427	0.197
O6	-2.126	-0.697	-0.396
N7	0.421	1.919	0.232
H8	2.565	-1.123	-0.149
H9	-0.136	0.752	-1.400
H10	-1.494	0.351	1.292
H11	-2.108	1.300	-0.068
H12	-1.675	-1.472	-0.050
H13	1.320	2.149	-0.171
H14	0.542	1.853	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3467	1.2090	1.5273	2.5060	2.9483	2.4948	1.8747	2.1218	2.7689	3.4338	2.6370	2.7448	2.7008
O2	1.3467		2.2481	2.3770	3.7025	4.2045	2.8531	0.9662	2.6540	3.9915	4.4904	3.9221	2.5987	3.1169
O3	1.2090	2.2481		2.4360	2.7921	2.8598	3.4785	2.2939	3.0787	2.7933	3.8642	2.1945	3.8705	3.4624
C4	1.5273	2.3770	2.4360		1.5278	2.4492	1.4585	3.2084	1.0940	2.1525	2.1266	2.6729	2.0528	2.0505
C5	2.5060	3.7025	2.7921	1.5278		1.4103	2.4438	4.3774	2.1342	1.0984	1.0892	1.9218	3.3365	2.7096
O6	2.9483	4.2045	2.8598	2.4492	1.4103		3.7046	4.7167	2.6581	2.0850	2.0241	0.9615	4.4747	4.0355
N7	2.4948	2.8531	3.4785	1.4585	2.4438	3.7046		3.7406	2.0827	2.6931	2.6215	3.9964	1.0116	1.0136
H8	1.8747	0.9662	2.2939	3.2084	4.3774	4.7167	3.7406		3.5185	4.5529	5.2650	4.2555	3.5012	3.8560
H9	2.1218	2.6540	3.0787	1.0940	2.1342	2.6581	2.0827	3.5185		3.0424	2.4421	3.0229	2.3629	2.9370
H10	2.7689	3.9915	2.7933	2.1525	1.0984	2.0850	2.6931	4.5529	3.0424		1.7694	2.2707	3.6466	2.5313
H11	3.4338	4.4904	3.8642	2.1266	1.0892	2.0241	2.6215	5.2650	2.4421	1.7694		2.8063	3.5332	3.0054
H12	2.6370	3.9221	2.1945	2.6729	1.9218	0.9615	3.9964	4.2555	3.0229	2.2707	2.8063		4.7007	4.1983
H13	2.7448	2.5987	3.8705	2.0528	3.3365	4.4747	1.0116	3.5012	2.3629	3.6466	3.5332	4.7007		1.6355
H14	2.7008	3.1169	3.4624	2.0505	2.7096	4.0355	1.0136	3.8560	2.9370	2.5313	3.0054	4.1983	1.6355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.149	C1	C4	C5	110.220
C1	C4	N7	113.332	C1	C4	H9	106.923
O2	C1	O3	123.108	O2	C1	C4	111.442
O3	C1	C4	125.411	C4	C5	O6	112.872
C4	C5	H10	109.000	C4	C5	H11	107.514
C4	N7	H13	111.124	C4	N7	H14	110.805
C5	C4	N7	109.814	C5	C4	H9	107.832
C5	O6	H12	106.713	O6	C5	H10	111.823
O6	C5	H11	107.456	N7	C4	H9	108.523
H10	C5	H11	107.961	H13	N7	H14	107.719

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)