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	hartrees
Energy at 0K	-397.608888
Energy at 298.15K	-397.619211
HF Energy	-396.715138
Nuclear repulsion energy	327.650120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3955	3662	75.28
2	A	3904	3614	105.39
3	A	3751	3473	7.00
4	A	3655	3384	2.47
5	A	3273	3031	22.79
6	A	3208	2970	12.31
7	A	3153	2919	48.21
8	A	1948	1804	292.40
9	A	1787	1654	42.73
10	A	1617	1497	2.37
11	A	1533	1419	34.55
12	A	1514	1402	45.00
13	A	1488	1378	57.69
14	A	1471	1362	6.64
15	A	1411	1307	16.17
16	A	1326	1228	27.30
17	A	1278	1183	92.92
18	A	1258	1165	153.20
19	A	1216	1126	9.00
20	A	1187	1099	117.15
21	A	1106	1024	43.76
22	A	1062	983	1.30
23	A	953	882	214.88
24	A	870	806	25.62
25	A	792	734	35.45
26	A	664	615	121.20
27	A	617	571	13.33
28	A	565	523	251.02
29	A	542	502	11.43
30	A	470	435	6.76
31	A	321	297	10.34
32	A	310	287	26.09
33	A	286	264	24.44
34	A	230	213	1.93
35	A	180	167	3.53
36	A	40	37	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.538	0.004
O2	2.048	-0.337	-0.352
O3	0.402	-1.551	0.534
C4	-0.091	0.669	-0.311
C5	-1.509	0.444	0.190
O6	-2.094	-0.694	-0.377
N7	0.435	1.910	0.224
H8	2.544	-1.131	-0.122
H9	-0.126	0.754	-1.396
H10	-1.502	0.394	1.282
H11	-2.104	1.303	-0.100
H12	-1.646	-1.458	-0.006
H13	1.331	2.127	-0.182
H14	0.559	1.849	1.223

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3370	1.2034	1.5184	2.4929	2.8982	2.4807	1.8705	2.1070	2.7728	3.4188	2.5900	2.7286	2.6886
O2	1.3370		2.2293	2.3646	3.6820	4.1574	2.8256	0.9640	2.6473	3.9763	4.4717	3.8758	2.5724	3.0789
O3	1.2034	2.2293		2.4263	2.7839	2.7912	3.4750	2.2800	3.0524	2.8230	3.8506	2.1196	3.8610	3.4726
C4	1.5184	2.3646	2.4263		1.5203	2.4236	1.4499	3.1973	1.0889	2.1458	2.1210	2.6521	2.0411	2.0416
C5	2.4929	3.6820	2.7839	1.5203		1.4003	2.4342	4.3598	2.1271	1.0929	1.0844	1.9171	3.3219	2.7041
O6	2.8982	4.1574	2.7912	2.4236	1.4003		3.6791	4.6657	2.6473	2.0705	2.0164	0.9595	4.4419	4.0077
N7	2.4807	2.8256	3.4750	1.4499	2.4342	3.6791		3.7171	2.0677	2.6773	2.6305	3.9650	1.0075	1.0090
H8	1.8705	0.9640	2.2800	3.1973	4.3598	4.6657	3.7171		3.5084	4.5467	5.2473	4.2048	3.4774	3.8252
H9	2.1070	2.6473	3.0524	1.0889	2.1271	2.6473	2.0677	3.5084		3.0325	2.4277	3.0221	2.3422	2.9205
H10	2.7728	3.9763	2.8230	2.1458	1.0929	2.0705	2.6773	4.5467	3.0325		1.7602	2.2603	3.6294	2.5228
H11	3.4188	4.4717	3.8506	2.1210	1.0844	2.0164	2.6305	5.2473	2.4277	1.7602		2.7999	3.5338	3.0231
H12	2.5900	3.8758	2.1196	2.6521	1.9171	0.9595	3.9650	4.2048	3.0221	2.2603	2.7999		4.6632	4.1596
H13	2.7286	2.5724	3.8610	2.0411	3.3219	4.4419	1.0075	3.4774	2.3422	3.6294	3.5338	4.6632		1.6273
H14	2.6886	3.0789	3.4726	2.0416	2.7041	4.0077	1.0090	3.8252	2.9205	2.5228	3.0231	4.1596	1.6273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.655	C1	C4	C5	110.250
C1	C4	N7	113.366	C1	C4	H9	106.663
O2	C1	O3	122.609	O2	C1	C4	111.655
O3	C1	C4	125.716	C4	C5	O6	112.094
C4	C5	H10	109.312	C4	C5	H11	107.860
C4	N7	H13	111.043	C4	N7	H14	110.987
C5	C4	N7	110.056	C5	C4	H9	108.073
C5	O6	H12	107.177	O6	C5	H10	111.703
O6	C5	H11	107.808	N7	C4	H9	108.225
H10	C5	H11	107.891	H13	N7	H14	107.609

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CISD/6-31G*

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: CISD/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)